loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/N2/TZ/n2_n2-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

20022 lines
992 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:32:49 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.90000000 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 0.9000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
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: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.352441 0.000000 1.000000 0.000000
IC 6.352441 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79556.66 MHz ( 2.653724 cm-1)
@ Nuclear repulsion energy : 27.222222222222 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 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
-15.739570 -1.408941 -0.438186
Huckel EHT eigenvalues for symmetry : 2
-0.678470
Huckel EHT eigenvalues for symmetry : 3
-0.678470
Huckel EHT eigenvalues for symmetry : 5
-15.712937 -0.799365 -0.178601
Huckel EHT eigenvalues for symmetry : 6
-0.338930
Huckel EHT eigenvalues for symmetry : 7
-0.338930
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:32:49 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.436312215 3.64D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000365
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.902772618 8.07D-01 -4.66D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.980737
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.925536188 1.40D-01 -2.28D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990228
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.926995761 3.00D-02 -1.46D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989633
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.927077821 3.66D-03 -8.21D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989843
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.927079197 3.29D-04 -1.38D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989833
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.927079205 4.57D-05 -8.48D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989837
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.927079205 6.48D-06 -2.61D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989837
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.927079205 5.16D-07 -4.43D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.927079205452 5.16D-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 -15.62928065 -1.57662675 -0.64528917 0.41517525 0.52247787
1.04421376 1.55334700 2.01700534 3.14281390 3.89601496
4.47114744 4.81382712 5.78382935 7.98723836 9.26882046
11.77500984
2 B3u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824
4.17043081 5.40744915 5.68969708
3 B2u -0.68433520 0.50225561 1.43871542 2.54055091 3.88931824
4.17043081 5.40744915 5.68969708
4 B1g 1.04421376 3.89601496 4.81382712
5 B1u -15.61959342 -0.72825195 0.42849253 0.76210076 1.33354696
1.56932547 1.94756331 2.66808126 4.63320264 4.90676743
5.38076348 5.69074262 6.38158277 11.76769183 12.07251276
34.37479219
6 B2g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081
4.65305313 6.48341556 7.57928310
7 B3g 0.23580538 0.74535364 1.94608825 3.39571281 4.57970081
4.65305313 6.48341556 7.57928310
8 Au 1.56932547 4.90676743 5.69074262
E(LUMO) : 0.23580538 au (symmetry 6)
- E(HOMO) : -0.64528917 au (symmetry 1)
------------------------------------------
gap : 0.88109455 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.167 0.034
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.927079205452
@ Nuclear repulsion: 27.222222222222
@ Electronic energy: -136.149301427674
@ Final gradient norm: 0.000000515601
Date and time (Linux) : Wed Oct 9 08:32:49 2019
Host name : nazare089.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 0.7033 -0.0398 0.0160 0.0450 -0.0543 -0.0000 -0.1856
2 N :s -0.0084 0.6034 0.2623 -0.1332 -0.1779 -0.0000 -1.1006
3 N :s 0.0052 -0.0097 -0.0170 -0.5461 -0.1045 -0.0000 0.8841
4 N :s -0.0001 -0.1455 0.2112 2.1192 -0.0716 0.0000 -1.2952
5 N :pz -0.0064 -0.4481 0.7335 -0.1467 0.1370 0.0000 0.2911
6 N :pz 0.0037 0.1238 -0.1004 -0.1126 0.7139 -0.0000 -0.8760
7 N :pz 0.0024 0.1324 -0.1081 -0.1407 -1.5442 -0.0000 1.0443
8 N :dxx 0.0004 -0.0053 0.0041 -0.0588 0.0064 -0.0020 0.1037
9 N :dyy 0.0004 -0.0053 0.0041 -0.0588 0.0064 0.0020 0.1037
10 N :dzz 0.0011 0.0158 -0.0137 -0.0684 -0.0332 -0.0000 0.1084
11 N :dxx 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 0.2926 0.8235
12 N :dyy 0.0015 -0.0094 -0.0036 -0.4034 -0.0702 -0.2926 0.8235
13 N :dzz 0.0011 0.0001 -0.0116 -0.4556 0.0679 0.0000 0.0551
14 N :fxxz -0.0000 -0.0022 0.0006 0.0033 -0.0452 -0.0009 0.0284
15 N :fyyz -0.0000 -0.0022 0.0006 0.0033 -0.0452 0.0009 0.0284
16 N :fzzz -0.0000 -0.0060 0.0035 0.0089 -0.0691 0.0000 0.0895
Orbital 8 9 10 11 12 13
1 N :s 0.5437 -0.2627 -0.0000 0.3383 0.0000 -0.7629
2 N :s 2.4741 -1.1133 -0.0000 1.2148 0.0000 -2.3676
3 N :s -0.2989 -0.2672 0.0000 -0.9971 0.0000 1.2051
4 N :s 0.1126 0.8674 0.0000 0.1216 -0.0000 0.0840
5 N :pz 1.1168 2.0048 0.0000 0.1721 -0.0000 -0.2668
6 N :pz -1.8922 -3.6424 -0.0000 1.2467 0.0000 4.2990
7 N :pz 0.4715 -0.6625 0.0000 -0.7981 0.0000 -0.2550
8 N :dxx -0.0661 -0.0020 -0.1397 0.0834 0.3853 0.1017
9 N :dyy -0.0661 -0.0020 0.1397 0.0834 -0.3853 0.1017
10 N :dzz -0.0470 -0.0357 0.0000 -0.5255 0.0000 0.3288
11 N :dxx -0.2854 -0.2573 0.1181 -0.4633 -0.1503 0.4580
12 N :dyy -0.2854 -0.2573 -0.1181 -0.4633 0.1503 0.4580
13 N :dzz -0.9747 0.5463 0.0000 0.3012 0.0000 0.0824
14 N :fxxz 0.1105 0.1575 0.2716 -0.1263 0.1352 -0.6315
15 N :fyyz 0.1105 0.1575 -0.2716 -0.1263 -0.1352 -0.6315
16 N :fzzz 0.1869 0.3578 0.0000 -0.3235 -0.0000 -0.6534
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603
2 N :px -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547
3 N :px -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099
4 N :dxz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696
5 N :dxz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661
6 N :fxxx -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023
7 N :fxyy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023
8 N :fxzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930
Orbital 8
1 N :px 1.0915
2 N :px -2.2022
3 N :px -0.2039
4 N :dxz -0.4920
5 N :dxz 0.4006
6 N :fxxx 0.3997
7 N :fxyy 0.3997
8 N :fxzz -0.2164
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6597 -0.0663 -0.0249 -2.9501 0.0000 -0.8126 -0.4603
2 N :py -0.0331 -0.9848 0.6664 4.6044 -0.0000 0.7628 4.1547
3 N :py -0.0721 0.8010 -0.1705 0.3831 -0.0000 0.2211 -0.3099
4 N :dyz -0.0264 0.0227 -0.0026 0.0455 0.0000 -0.6312 -0.2696
5 N :dyz -0.0368 0.0405 0.7106 0.0018 -0.0000 0.3992 0.1661
6 N :fxxy -0.0005 0.0718 -0.0314 -0.3249 0.4003 -0.0537 -0.6023
7 N :fyyy -0.0005 0.0718 -0.0314 -0.3249 -0.1334 -0.0537 -0.6023
8 N :fyzz 0.0066 0.0693 -0.0314 -0.3884 -0.0000 0.1151 -0.6930
Orbital 8
1 N :py 1.0915
2 N :py -2.2022
3 N :py -0.2039
4 N :dyz -0.4920
5 N :dyz 0.4006
6 N :fxxy 0.3997
7 N :fyyy 0.3997
8 N :fyzz -0.2164
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0041 -0.2793 0.7706
2 N :dxy 0.5852 0.2362 -0.3006
3 N :fxyz -0.0018 0.5431 0.2704
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7053 0.0002 -0.0388 -0.0515 0.0664 0.0000 -0.1592
2 N :s -0.0056 0.6120 -0.4134 -0.0503 -0.2118 0.0000 -1.0601
3 N :s 0.0045 0.0023 -0.1509 0.8889 -0.0562 -0.0000 1.7098
4 N :s -0.0037 0.0359 -7.4316 -20.6689 9.7842 0.0000 -10.7133
5 N :pz -0.0054 0.3595 -0.0443 0.1700 0.4309 0.0000 -0.7399
6 N :pz 0.0027 -0.0206 0.0652 1.1348 -0.3733 -0.0000 -0.1410
7 N :pz 0.0023 -0.0174 3.7999 6.3873 -3.7685 -0.0000 2.6924
8 N :dxx 0.0003 0.0021 -0.0225 0.0928 -0.0202 0.0124 0.1887
9 N :dyy 0.0003 0.0021 -0.0225 0.0928 -0.0202 -0.0124 0.1887
10 N :dzz 0.0014 -0.0014 -0.0063 0.0523 0.0318 0.0000 0.1424
11 N :dxx 0.0014 0.0062 -0.0361 0.8355 -0.3512 -0.4999 1.3813
12 N :dyy 0.0014 0.0062 -0.0361 0.8355 -0.3512 0.4999 1.3813
13 N :dzz 0.0019 -0.0018 -0.2351 0.4487 0.4470 -0.0000 1.4321
14 N :fxxz 0.0000 0.0012 0.0166 -0.0363 -0.0149 0.0135 -0.0385
15 N :fyyz 0.0000 0.0012 0.0166 -0.0363 -0.0149 -0.0135 -0.0385
16 N :fzzz -0.0004 0.0013 0.0228 0.0020 -0.0425 0.0000 -0.0276
Orbital 8 9 10 11 12
1 N :s 0.3354 -0.1901 -0.0000 -0.0598 -0.0000
2 N :s 1.8506 -0.2280 -0.0000 -0.2402 -0.0000
3 N :s -0.1591 2.6153 0.0000 0.4446 -0.0000
4 N :s 8.5452 -2.0878 -0.0000 2.7220 -0.0000
5 N :pz -1.6594 1.1926 0.0000 -0.9912 -0.0000
6 N :pz 0.5004 -3.5040 0.0000 -0.1391 0.0000
7 N :pz -2.5595 -0.5462 0.0000 -0.5254 0.0000
8 N :dxx 0.0161 0.3233 -0.3759 0.1112 -0.2063
9 N :dyy 0.0161 0.3233 0.3759 0.1112 0.2063
10 N :dzz -0.1298 0.3462 -0.0000 0.0274 -0.0000
11 N :dxx -0.6720 0.8356 0.3527 -0.2347 -0.1311
12 N :dyy -0.6720 0.8356 -0.3527 -0.2347 0.1311
13 N :dzz 0.2606 1.8297 0.0000 0.2195 -0.0000
14 N :fxxz -0.1204 -0.0550 -0.2152 0.4375 0.5102
15 N :fyyz -0.1204 -0.0550 0.2152 0.4375 -0.5102
16 N :fzzz -0.0612 -0.2209 0.0000 -0.1639 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421
2 N :px -0.1264 -0.7377 0.8081 5.9701 0.0000 1.0107 9.5490
3 N :px 0.7801 1.9171 1.0955 0.6557 0.0000 0.9380 0.2530
4 N :dxz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296
5 N :dxz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491
6 N :fxxx 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869
7 N :fxyy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869
8 N :fxzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631
Orbital 8
1 N :px 0.3032
2 N :px 0.6904
3 N :px 0.3271
4 N :dxz -1.2265
5 N :dxz -1.2347
8 N :fxzz 0.9665
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6196 -0.3818 0.6881 -3.3648 -0.0000 -0.2642 -2.6421
2 N :py -0.1264 -0.7377 0.8081 5.9701 -0.0000 1.0107 9.5490
3 N :py 0.7801 1.9171 1.0955 0.6557 -0.0000 0.9380 0.2530
4 N :dyz 0.0147 -0.0080 -0.0182 -0.0139 -0.0000 0.2583 0.0296
5 N :dyz -0.0374 -0.3852 -2.1604 -1.1525 0.0000 -1.8592 -1.6491
6 N :fxxy 0.0125 0.0503 0.0120 -0.2903 0.4754 0.0317 -0.9869
7 N :fyyy 0.0125 0.0503 0.0120 -0.2903 -0.1585 0.0317 -0.9869
8 N :fyzz 0.0181 0.1010 0.1777 -0.3354 -0.0000 0.7650 -0.5631
Orbital 8
1 N :py 0.3032
2 N :py 0.6904
3 N :py 0.3271
4 N :dyz -1.2265
5 N :dyz -1.2347
8 N :fyzz 0.9665
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0248 -0.7518 0.4125
2 N :dxy 0.9999 0.7054 0.2622
3 N :fxyz -0.0270 -0.4304 -1.0204
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:32:49 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.3037685230729323
Iter. 1: Coupled cluster CC2 energy : -109.3036609341524183
Iter. 2: Coupled cluster CC2 energy : -109.3069961187510586
Iter. 3: Coupled cluster CC2 energy : -109.3074200488091634
Iter. 4: Coupled cluster CC2 energy : -109.3073641267371983
Iter. 5: Coupled cluster CC2 energy : -109.3073630644946519
Iter. 6: Coupled cluster CC2 energy : -109.3073646446932941
Iter. 7: Coupled cluster CC2 energy : -109.3073645897071913
Iter. 8: Coupled cluster CC2 energy : -109.3073645363729440
Iter. 9: Coupled cluster CC2 energy : -109.3073645381491019
CC2 energy converged to within 0.10D-07 is -109.307364538149
Final 2-norm of the CC vector function: 3.08168231D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9270792055
Total MP2 energy: -109.3037685231
Total CC2 energy: -109.3073645381
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6984427054 19.0055928050
2 0.7870532873 21.4168093945
3 0.8163778635 22.2147717034
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.608921832759208
@@ 1 2 -108.520311250848238
@@ 1 3 -108.490986674678311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2945 %
Double Excitation Contribution : 4.7055 %
||T1||/||T2|| : 4.5002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.962426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.044251 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.087755 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.044576 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.087755 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.044576 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.045888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8993 %
Double Excitation Contribution : 3.1007 %
||T1||/||T2|| : 5.5902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.662632 |
| 2 2 | 1 1 | 40 | | 0.299089 |
| 3 3 | 1 1 | 47 | | 0.299089 |
| 5 5 | 1 2 | 68 | | -0.579551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.036484 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.051084 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.039115 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.039115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2725 %
Double Excitation Contribution : 6.7275 %
||T1||/||T2|| : 3.7235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.635346 |
| 5 5 | 1 2 | 68 | | 0.722958 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.099699 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.099699 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.082605 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.082605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051875
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6436813438 17.5154603541
2 0.7369935977 20.0546159476
3 0.8077273375 21.9793789179
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.663683194380965
@@ 1 2 -108.570370940437968
@@ 1 3 -108.499637200636386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7974 %
Double Excitation Contribution (+/-): 0.4039 % / 0.7987 %
||T1||/||T2|| : 9.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.950984 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.026889 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.026889 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.037530 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.037530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0200 %
Double Excitation Contribution (+/-): 0.2782 % / 0.7018 %
||T1||/||T2|| : 10.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.707557 |
| 5 5 | 1 2 | 68 | | -0.659326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 3 2 | 30 15 | (-) 450 | -0.003983 |
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.016673 |
| 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | 0.006363 |
| 2 1 2 1 | 1 2 1 2 | 40 15 | (+) 795 | 0.004416 |
| 2 1 2 1 | 1 2 1 2 | 40 15 | (-) 795 | 0.003980 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.005907 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.012639 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.012816 |
| 2 1 2 1 | 3 2 1 3 | 42 28 | (+) 889 | -0.004400 |
| 2 1 2 1 | 3 2 1 3 | 42 28 | (-) 889 | -0.005198 |
| 3 1 3 1 | 1 2 1 2 | 47 15 | (+) 1096 | 0.004416 |
| 3 1 3 1 | 1 2 1 2 | 47 15 | (-) 1096 | 0.003980 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.005907 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.012639 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.012816 |
| 3 1 3 1 | 3 2 1 3 | 49 28 | (+) 1204 | -0.004400 |
| 3 1 3 1 | 3 2 1 3 | 49 28 | (-) 1204 | -0.005198 |
| 5 1 5 1 | 1 2 2 2 | 68 15 | (+) 2293 | 0.005375 |
| 5 1 5 1 | 3 2 2 2 | 70 15 | (+) 2430 | 0.005534 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.015982 |
| 5 1 5 1 | 3 1 2 3 | 70 27 | (+) 2442 | -0.004177 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.010801 |
| 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | 0.009930 |
| 5 1 5 1 | 5 2 2 3 | 72 28 | (-) 2584 | -0.007785 |
| 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.005889 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.011155 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | -0.010719 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.011155 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | -0.010719 |
| 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | -0.008205 |
| 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | 0.007112 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | -0.005030 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | -0.004620 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.012302 |
| 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.007399 |
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.009870 |
| 6 1 5 2 | 1 2 2 1 | 46 23 | (-) 4379 | 0.009548 |
| 6 1 5 2 | 2 2 2 1 | 47 23 | (+) 4425 | 0.008993 |
| 6 1 5 2 | 2 2 2 1 | 47 23 | (-) 4425 | -0.004381 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | -0.005030 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | -0.004620 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.012302 |
| 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.007399 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.009870 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (-) 5813 | 0.009548 |
| 7 1 5 3 | 2 2 2 1 | 47 26 | (+) 5859 | 0.008993 |
| 7 1 5 3 | 2 2 2 1 | 47 26 | (-) 5859 | -0.004381 |
| 5 5 1 1 | 3 1 3 2 | 31 15 | (+) 7098 | -0.006471 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | -0.008158 |
| 5 5 1 1 | 3 1 3 3 | 31 29 | (-) 7112 | -0.007372 |
| 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | 0.005811 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (+) 7536 | -0.004648 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.008585 |
| 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | 0.005420 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.011642 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.019620 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | 0.008876 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | 0.012108 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (+) 7908 | -0.004648 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.008585 |
| 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | 0.005420 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.011642 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.019620 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | 0.008876 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | 0.012108 |
| 1 5 5 1 | 1 1 2 2 | 72 15 | (-) 9189 | 0.005258 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.014036 |
| 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | 0.004701 |
| 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.005300 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | -0.005262 |
| 1 5 5 1 | 2 2 2 3 | 73 30 | (-) 9276 | -0.007705 |
| 1 5 5 1 | 1 3 2 3 | 72 31 | (-) 9205 | -0.006360 |
| 1 5 5 1 | 2 3 2 3 | 73 31 | (-) 9277 | -0.007298 |
| 1 5 5 1 | 2 5 2 3 | 73 33 | (-) 9279 | 0.005417 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.016383 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.017984 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.007441 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.011488 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.016383 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.017984 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.007441 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.011488 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | 0.012181 |
| 1 1 5 5 | 4 2 2 2 | 75 73 | (-) 9466 | -0.004474 |
| 1 1 5 5 | 5 2 2 2 | 76 73 | (-) 9541 | 0.004702 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.009107 |
| 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | -0.004233 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.009107 |
| 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | -0.004233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.003960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2032 %
Double Excitation Contribution (+/-): 0.6162 % / 1.1806 %
||T1||/||T2|| : 7.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.555584 |
| 2 2 | 1 1 | 40 | | 0.463253 |
| 3 3 | 1 1 | 47 | | 0.463253 |
| 5 5 | 1 2 | 68 | | 0.462244 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.027333 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.027333 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.028845 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.039148 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.028845 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.039148 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031089 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026809
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611291444 15.2691007385
2 0.7518365321 20.4585127370
3 0.7772610723 21.1503496707
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.746235393793910
@@ 2 2 -108.555528006086988
@@ 2 3 -108.530103465815060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7700 %
Double Excitation Contribution : 5.2300 %
||T1||/||T2|| : 4.2568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956580 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119258 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.048991 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.093998 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046045 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.046926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7317 %
Double Excitation Contribution : 4.2683 %
||T1||/||T2|| : 4.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.961912 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.058687 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078708 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.080116 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.044030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9798 %
Double Excitation Contribution : 3.0202 %
||T1||/||T2|| : 5.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.971408 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070665 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.051776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034757
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4620680560 12.5735114020
2 0.7273666204 19.7926525701
3 0.7683663617 20.9083122828
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.845296482185077
@@ 2 2 -108.579997917716781
@@ 2 3 -108.538998176426773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8622 %
Double Excitation Contribution (+/-): 0.2942 % / 0.8436 %
||T1||/||T2|| : 9.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.967769 |
| 6 5 | 2 2 | 47 | | -0.212776 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.030269 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030281 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042150 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8289 %
Double Excitation Contribution (+/-): 0.3794 % / 0.7918 %
||T1||/||T2|| : 9.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.523557 |
| 2 1 | 1 3 | 15 | | 0.835479 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.031069 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.023462 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034619 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8990 %
Double Excitation Contribution (+/-): 0.2888 % / 0.8122 %
||T1||/||T2|| : 9.4778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.834282 |
| 2 1 | 1 3 | 15 | | -0.526726 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022019 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.021762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611291444 15.2691007385
2 0.7518365321 20.4585127370
3 0.7772610723 21.1503496707
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.746235393793910
@@ 3 2 -108.555528006086988
@@ 3 3 -108.530103465815060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7700 %
Double Excitation Contribution : 5.2300 %
||T1||/||T2|| : 4.2568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956580 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.093998 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046045 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119258 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.048991 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.046926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7317 %
Double Excitation Contribution : 4.2683 %
||T1||/||T2|| : 4.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.961912 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.058687 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.080116 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078708 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.044030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9798 %
Double Excitation Contribution : 3.0202 %
||T1||/||T2|| : 5.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.971408 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.051776 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196957
Printed all double excitations greater than 0.034757
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4620680560 12.5735114020
2 0.7273666204 19.7926525701
3 0.7683663617 20.9083122828
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.845296482185077
@@ 3 2 -108.579997917716767
@@ 3 3 -108.538998176426773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8622 %
Double Excitation Contribution (+/-): 0.2942 % / 0.8436 %
||T1||/||T2|| : 9.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.967769 |
| 7 5 | 2 2 | 47 | | -0.212776 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042150 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.030269 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023432 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8289 %
Double Excitation Contribution (+/-): 0.3794 % / 0.7918 %
||T1||/||T2|| : 9.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.523557 |
| 3 1 | 1 3 | 15 | | 0.835479 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.031069 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.023462 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033607 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8990 %
Double Excitation Contribution (+/-): 0.2888 % / 0.8122 %
||T1||/||T2|| : 9.4778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.834282 |
| 3 1 | 1 3 | 15 | | -0.526726 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022019 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.021762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8460827093 23.0230816752
2 0.8502184532 23.1356209933
3 1.2137682825 33.0283150762
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.461281828883457
@@ 4 2 -108.457146084916062
@@ 4 3 -108.093596255677511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2422 %
Double Excitation Contribution : 2.7578 %
||T1||/||T2|| : 5.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.696328 |
| 3 2 | 1 1 | 10 | | 0.696328 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.039855 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.037559 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037559 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.039855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4059 %
Double Excitation Contribution : 2.5941 %
||T1||/||T2|| : 6.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.696923 |
| 3 2 | 1 1 | 10 | | 0.696923 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.034902 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.034902 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.034902 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6552 %
Double Excitation Contribution : 4.3448 %
||T1||/||T2|| : 4.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.977077 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.070805 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.076613 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.041785 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.076613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8321400229 22.6436818807
2 0.8512181057 23.1628229201
3 1.2021042154 32.7109196649
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.475224515207785
@@ 4 2 -108.456146432470973
@@ 4 3 -108.105260322777099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2493 %
Double Excitation Contribution (+/-): 0.1781 % / 0.5726 %
||T1||/||T2|| : 11.4982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.703083 |
| 3 2 | 1 1 | 10 | | 0.703083 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003698 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.003484 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.003698 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.003484 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006731 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004804 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005186 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007815 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.003706 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004261 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005073 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009194 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.004745 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009200 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.003495 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005186 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007815 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004261 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.003706 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004804 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.006731 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005020 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007958 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.010028 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007958 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005020 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008112 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.011340 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005073 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009194 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009200 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.004745 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.003495 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008112 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.011340 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.005395 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.010060 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009545 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.011118 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004673 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005427 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016008 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003981 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008003 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.011211 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004722 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.005631 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004551 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004476 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004038 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005099 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | -0.003592 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004227 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005873 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004045 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.014855 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003797 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004411 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004527 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007552 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004828 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004476 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004038 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005099 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | 0.003592 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.004227 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005873 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.005395 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.010060 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.009545 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011118 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004673 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.005427 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.014855 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004828 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016008 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.008003 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.011211 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004722 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.005631 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004551 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003797 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004411 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004527 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.003981 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004045 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007552 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003645 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004144 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008799 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.003645 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.003564 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.003957 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004144 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008799 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.003957 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.003564 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004199 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004199 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008592 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.003832 |
| 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | -0.003677 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.003800 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010803 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005189 |
| 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | -0.003742 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004032 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013480 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006171 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.003832 |
| 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | -0.003677 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.003800 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008592 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013480 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006171 |
| 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | -0.003742 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010803 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005189 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.004032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.003466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1610 %
Double Excitation Contribution (+/-): 0.1840 % / 0.6551 %
||T1||/||T2|| : 10.8713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.703188 |
| 3 2 | 1 1 | 10 | | 0.703188 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018787 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.018787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7855 %
Double Excitation Contribution (+/-): 0.3451 % / 0.8694 %
||T1||/||T2|| : 9.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.990499 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.027564 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.027564 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.037736 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.037736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022041
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5204700182 14.1627096344
2 0.6700217244 18.2322185721
3 0.7197406675 19.5851398360
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.786894519971000
@@ 5 2 -108.637342813733284
@@ 5 3 -108.587623870607956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution : 2.1050 %
||T1||/||T2|| : 6.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.685848 |
| 7 3 | 1 1 | 51 | | 0.685848 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.029582 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.029582 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.034397 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.034397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0248 %
Double Excitation Contribution : 2.9752 %
||T1||/||T2|| : 5.7106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.472270 |
| 5 1 | 1 3 | 29 | | 0.281037 |
| 6 2 | 1 1 | 43 | | 0.569040 |
| 7 3 | 1 1 | 51 | | 0.569040 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9063 %
Double Excitation Contribution : 5.0937 %
||T1||/||T2|| : 4.3165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.253071 |
| 5 1 | 1 3 | 29 | | 0.908098 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057610 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.055400 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084878 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045138
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4263856625 11.6025440846
2 0.4671295315 12.7112411579
3 0.6761002195 18.3976228370
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.880978875624351
@@ 5 2 -108.840235006631914
@@ 5 3 -108.631264318658893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5323 %
Double Excitation Contribution (+/-): 0.1446 % / 0.3231 %
||T1||/||T2|| : 14.5887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.676250 |
| 7 3 | 1 1 | 51 | | 0.676250 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.002783 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003459 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003459 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.002783 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009564 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003692 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004024 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003289 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003438 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005231 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003001 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003736 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003314 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003851 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004898 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003226 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011727 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.003311 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004039 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005622 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003200 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004182 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.002740 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003582 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003001 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003736 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003314 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003289 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005622 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003851 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004898 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003226 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003200 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004182 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.002740 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009564 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007437 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003795 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003438 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004262 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003400 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002815 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009250 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003692 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004024 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003574 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011727 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003311 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004039 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003582 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005231 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003449 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004145 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003449 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004145 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002845 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008432 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.002884 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.002741 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008432 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.002884 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.002741 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006053 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004487 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003507 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003158 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003887 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002849 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003037 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003382 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006053 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.002953 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004658 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003368 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003886 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004545 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004556 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006633 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008152 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007470 |
| 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | 0.002784 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003368 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003939 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008152 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003152 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002845 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008432 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.002884 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.002741 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008432 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.002884 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.002741 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004487 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003507 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003158 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003887 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002849 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003037 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003382 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006053 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006053 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008152 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.002953 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004658 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007470 |
| 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | -0.002784 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008152 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003368 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003368 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003886 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004545 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004556 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006633 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003939 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003152 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003736 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003736 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009250 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007437 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003795 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004262 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003400 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002815 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.002735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5076 %
Double Excitation Contribution (+/-): 0.1230 % / 0.3694 %
||T1||/||T2|| : 14.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.682832 |
| 7 3 | 1 1 | 51 | | 0.682832 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003682 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003682 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.002986 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011138 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004108 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003772 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004036 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.008921 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004361 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004722 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003099 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.002868 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003153 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003911 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003345 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004180 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005584 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003378 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012092 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.003350 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004124 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003473 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005073 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003616 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004214 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.002895 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003754 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003955 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.002840 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003407 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003153 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003911 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003345 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003772 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004036 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003473 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005073 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.002868 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004180 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005584 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003378 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003616 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004214 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.002895 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.002840 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008683 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.002986 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.008921 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003951 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004361 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004722 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003955 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003407 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004942 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011138 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004443 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004108 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012092 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003350 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004124 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003754 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004844 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003099 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004000 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004000 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002902 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008452 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.002967 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004857 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.002808 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004648 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003646 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.002820 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003236 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003971 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002895 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003115 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003419 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005814 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | 0.002907 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004774 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005131 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003519 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003306 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003870 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.005362 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003009 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004622 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007091 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.002900 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.007803 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003640 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003849 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003197 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002902 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004857 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.002808 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008452 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.002967 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004648 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003646 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002820 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003236 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003971 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002895 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003115 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003419 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005814 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003640 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.002907 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004774 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.003210 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005131 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003519 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007803 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003306 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003870 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005362 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003009 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004622 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007091 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002900 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003849 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003197 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004279 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004364 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003315 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003649 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003763 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004429 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004279 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004364 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003315 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008683 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004942 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004443 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003951 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003649 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003763 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.002807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0119 %
Double Excitation Contribution (+/-): 0.3009 % / 0.6871 %
||T1||/||T2|| : 10.0104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.340329 |
| 1 5 | 2 2 | 73 | | -0.218461 |
| 5 1 | 1 3 | 29 | | 0.893437 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.031773 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.031773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019880
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4384227214 11.9300891183
2 0.8285376672 22.5456567953
3 0.8339036127 22.6916715996
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.868941816753861
@@ 6 2 -108.478826870923527
@@ 6 3 -108.473460925436839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8999 %
Double Excitation Contribution : 4.1001 %
||T1||/||T2|| : 4.8363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.959398 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.042870 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.099906 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.078418 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.043527 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.042920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1992 %
Double Excitation Contribution : 4.8008 %
||T1||/||T2|| : 4.4531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.968625 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.044011 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.088445 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.089053 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.060274 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.046285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5631 %
Double Excitation Contribution : 3.4369 %
||T1||/||T2|| : 5.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.976284 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.040913 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.038215 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.060407 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054179 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.060858 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.058143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037078
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3853920403 10.4870508808
2 0.8081329669 21.9904166561
3 0.8326774088 22.6583048942
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.921972497822935
@@ 6 2 -108.499231571210231
@@ 6 3 -108.474687129334228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.2851 % / 0.7172 %
||T1||/||T2|| : 9.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.969808 |
| 6 1 | 2 3 | 18 | | -0.211944 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026774 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.037696 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.020572 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8261 %
Double Excitation Contribution (+/-): 0.3435 % / 0.8304 %
||T1||/||T2|| : 9.1753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.736488 |
| 5 2 | 1 1 | 25 | | 0.626105 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.027488 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.031811 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.021947 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.031022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6686 %
Double Excitation Contribution (+/-): 0.3601 % / 0.9713 %
||T1||/||T2|| : 8.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.627189 |
| 5 2 | 1 1 | 25 | | 0.763592 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.027130 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.029114 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.027174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023077
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4384227214 11.9300891183
2 0.8285376672 22.5456567953
3 0.8339036127 22.6916715996
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.868941816753861
@@ 7 2 -108.478826870923513
@@ 7 3 -108.473460925436854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8999 %
Double Excitation Contribution : 4.1001 %
||T1||/||T2|| : 4.8363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.959398 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.042870 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.078418 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.099906 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.043527 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.042920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1992 %
Double Excitation Contribution : 4.8008 %
||T1||/||T2|| : 4.4531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.968625 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.044011 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.089053 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.088445 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.060274 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.046285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5631 %
Double Excitation Contribution : 3.4369 %
||T1||/||T2|| : 5.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.976284 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.038215 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.040913 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.058143 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054179 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.060407 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.060858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037078
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3853920403 10.4870508808
2 0.8081329669 21.9904166561
3 0.8326774088 22.6583048942
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.921972497822935
@@ 7 2 -108.499231571210217
@@ 7 3 -108.474687129334214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.2851 % / 0.7172 %
||T1||/||T2|| : 9.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.969808 |
| 7 1 | 2 3 | 18 | | -0.211944 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026658 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.037696 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026774 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.020572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8261 %
Double Excitation Contribution (+/-): 0.3435 % / 0.8304 %
||T1||/||T2|| : 9.1753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.736488 |
| 5 3 | 1 1 | 28 | | 0.626105 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.021947 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.031022 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.027488 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.031811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6686 %
Double Excitation Contribution (+/-): 0.3601 % / 0.9713 %
||T1||/||T2|| : 8.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.627189 |
| 5 3 | 1 1 | 28 | | 0.763592 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.029114 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.027130 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.027174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023077
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5039012815 13.7118513757
2 0.5204699738 14.1627084279
3 1.0581020106 28.7924203427
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.803463256614222
@@ 8 2 -108.786894564308014
@@ 8 3 -108.249262527589750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2164 %
Double Excitation Contribution : 1.7836 %
||T1||/||T2|| : 7.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.683673 |
| 7 2 | 1 1 | 10 | | 0.683688 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007487 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007501 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009390 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007487 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008839 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006775 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009577 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014111 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007331 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019004 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.005670 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007331 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.005589 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009008 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.008999 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007922 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008840 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006776 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019003 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.005670 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007331 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.005589 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009574 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014112 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007331 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009008 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007500 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009389 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009000 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007923 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.005566 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008130 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.005566 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008130 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.005933 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017785 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.006016 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.005612 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.017785 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.006016 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.005612 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009700 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007648 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006686 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008116 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005951 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.006342 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007095 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012832 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.012832 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010198 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.010199 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.006765 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.016865 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006765 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007991 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.016866 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.005934 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.017785 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.006016 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.005612 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017786 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.006016 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.005612 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012833 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009700 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007647 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006687 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008116 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005952 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.006342 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007096 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.012832 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.010199 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010200 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.016866 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.006765 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.016865 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006765 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007990 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.008839 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.012838 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006996 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007331 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008936 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006008 |
| 8 1 1 1 | 1 5 1 3 | 1 31 | 9197 | 0.005391 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.005544 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011864 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.006776 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.006886 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011822 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010219 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006401 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005895 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.017701 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008104 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008231 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009008 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013321 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011889 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007331 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010535 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011866 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.006776 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.006885 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.012840 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006996 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007331 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.008839 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.017702 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011888 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007331 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006007 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010217 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006400 |
| 8 3 1 3 | 2 6 2 1 | 5 52 | 9852 | -0.005392 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013319 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011819 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005894 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008106 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008230 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009008 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010534 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008934 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.005545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.005342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution : 2.1050 %
||T1||/||T2|| : 6.8195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685846 |
| 7 2 | 1 1 | 10 | | 0.685850 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034398 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1003 %
Double Excitation Contribution : 3.8997 %
||T1||/||T2|| : 4.9642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.678915 |
| 7 2 | 2 1 | 11 | | 0.679486 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.043736 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.043769 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.045153 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.040157 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.045123 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.040126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039495
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4671300091 12.7112541540
2 0.5031775823 13.6921585177
3 1.0430858285 28.3838092427
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.840234529034063
@@ 8 2 -108.804186955851392
@@ 8 3 -108.264278709669924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5077 %
Double Excitation Contribution (+/-): 0.1230 % / 0.3694 %
||T1||/||T2|| : 14.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682835 |
| 7 2 | 1 1 | 10 | | 0.682830 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003682 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004257 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004376 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003682 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003912 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004176 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006535 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004931 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007953 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.002950 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003739 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003912 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008682 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004930 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004942 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007953 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004443 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004176 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006535 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004257 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003951 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004376 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.002950 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003739 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004000 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004001 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.002902 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008453 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.002967 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.004857 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.002807 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004648 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003647 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.002820 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003236 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003972 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002896 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003115 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003420 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005814 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003869 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.005362 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003010 |
| 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.002907 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004774 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003640 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005131 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004622 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007091 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.002900 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003763 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003519 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003306 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003849 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007803 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003197 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.002902 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004857 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.002807 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008453 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.002967 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005814 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004648 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003647 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.002820 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003236 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003972 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002895 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003115 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003420 |
| 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.002907 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004774 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.003210 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005131 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003519 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003640 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003763 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007803 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003306 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003869 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.005362 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003009 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004622 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007091 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.002900 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003849 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003197 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004279 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004364 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003346 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.005978 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003400 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003650 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003616 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004214 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.002896 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004179 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.005583 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003315 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003378 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004280 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004844 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003100 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.002868 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009097 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003771 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004036 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004429 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006356 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.003153 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004388 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003473 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005073 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004179 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.005583 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.003315 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003378 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008682 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.005978 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004942 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003400 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004443 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003650 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.003153 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004280 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004364 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003346 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009096 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004388 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.002896 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004844 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003100 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006356 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003951 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004279 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.002868 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003771 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004036 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004429 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003473 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005073 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003616 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.002807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3452 %
Double Excitation Contribution (+/-): 0.1529 % / 0.5019 %
||T1||/||T2|| : 12.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.687526 |
| 7 2 | 1 1 | 10 | | -0.687502 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016879 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8644 %
Double Excitation Contribution (+/-): 0.2588 % / 0.8768 %
||T1||/||T2|| : 9.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.680736 |
| 7 2 | 2 1 | 11 | | 0.680733 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008443 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.014007 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.017740 |
| 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004717 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007566 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.017739 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.014008 |
| 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004717 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.017609 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008443 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005854 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007566 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007395 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | 0.006455 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009395 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.009881 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005427 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005306 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005427 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.009625 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.007034 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005122 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007855 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.008240 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004429 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004597 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.007829 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.004312 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.005115 |
| 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.005127 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | -0.006454 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007394 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009394 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.009882 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005307 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.009625 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.007034 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004597 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006926 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | -0.005570 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005122 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007855 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.008240 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004429 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.007830 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.004312 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.005115 |
| 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.005127 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.019354 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004922 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.008335 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.010404 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004420 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.006430 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.013395 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009918 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014980 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.004781 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006341 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014811 |
| 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004807 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009334 |
| 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004941 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017102 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.015100 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006911 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004475 |
| 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | -0.004607 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.012386 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005539 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.006470 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005891 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.006430 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.013394 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009918 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014979 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.004781 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.006341 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.019354 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004923 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017102 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004421 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009334 |
| 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004941 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.017609 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.012386 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005855 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014811 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.015099 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006911 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004475 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005539 |
| 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | -0.004607 |
| 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004807 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.006471 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005892 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.008335 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.010404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.004263
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3073645381491019
Iter. 1: Coupled cluster CCSD energy : -109.3036928756274904
Iter. 2: Coupled cluster CCSD energy : -109.3102134627070114
Iter. 3: Coupled cluster CCSD energy : -109.3108277089555429
Iter. 4: Coupled cluster CCSD energy : -109.3110064531946932
Iter. 5: Coupled cluster CCSD energy : -109.3110335096248349
Iter. 6: Coupled cluster CCSD energy : -109.3110387741690772
Iter. 7: Coupled cluster CCSD energy : -109.3110396605235195
Iter. 8: Coupled cluster CCSD energy : -109.3110396914135976
Iter. 9: Coupled cluster CCSD energy : -109.3110396794376555
Iter. 10: Coupled cluster CCSD energy : -109.3110396815997660
CCSD energy converged to within 0.10D-07 is -109.311039681600
Final 2-norm of the CC vector function: 2.82843284D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.3073645381
Total CCSD energy: -109.3110396816
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7003711984 19.0580697694
2 0.7798989509 21.2221299980
3 0.8286918801 22.5498531405
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.610668483193720
@@ 1 2 -108.531140730695270
@@ 1 3 -108.482347801521911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2917 %
Double Excitation Contribution : 5.7083 %
||T1||/||T2|| : 4.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.957647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.052399 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.047841 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.047841 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.087982 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.087982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8630 %
Double Excitation Contribution : 5.1370 %
||T1||/||T2|| : 4.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.629415 |
| 2 2 | 1 1 | 40 | | 0.306811 |
| 3 3 | 1 1 | 47 | | 0.306811 |
| 5 5 | 1 2 | 68 | | -0.593229 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.059923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1395 %
Double Excitation Contribution : 7.8605 %
||T1||/||T2|| : 3.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.654712 |
| 5 5 | 1 2 | 68 | | 0.696855 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.097427 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.097427 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.078706 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.078706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191979
Printed all double excitations greater than 0.056073
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6438242478 17.5193489697
2 0.7346276844 19.9902361702
3 0.8040685014 21.8798169234
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.667215433833377
@@ 1 2 -108.576411997248087
@@ 1 3 -108.506971180173920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6915 %
Double Excitation Contribution (+/-): 0.3237 % / 0.9848 %
||T1||/||T2|| : 8.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.942897 |
| 5 5 | 1 2 | 68 | | 0.215984 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.039034 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.039034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7255 %
Double Excitation Contribution (+/-): 0.2107 % / 1.0638 %
||T1||/||T2|| : 8.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.220491 |
| 1 1 | 2 3 | 28 | | 0.716731 |
| 5 5 | 1 2 | 68 | | -0.641198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.021492 |
| 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | 0.007496 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.006362 |
| 2 1 2 1 | 2 1 1 3 | 41 27 | (-) 847 | 0.004672 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.013577 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (-) 808 | -0.015209 |
| 2 1 2 1 | 3 2 1 3 | 42 28 | (-) 889 | -0.005693 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.006362 |
| 3 1 3 1 | 2 1 1 3 | 48 27 | (-) 1155 | 0.004672 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.013577 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (-) 1109 | -0.015209 |
| 3 1 3 1 | 3 2 1 3 | 49 28 | (-) 1204 | -0.005693 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.020406 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.014096 |
| 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | 0.012321 |
| 5 1 5 1 | 5 2 2 3 | 72 28 | (-) 2584 | -0.009415 |
| 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.007060 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.012001 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | -0.012484 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.012001 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | -0.012484 |
| 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | -0.009886 |
| 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | 0.008214 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | -0.007513 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | -0.006495 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.008640 |
| 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.005394 |
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.005911 |
| 6 1 5 2 | 1 2 2 1 | 46 23 | (-) 4379 | 0.018719 |
| 6 1 5 2 | 2 2 2 1 | 47 23 | (+) 4425 | 0.007108 |
| 6 1 5 2 | 2 2 2 1 | 47 23 | (-) 4425 | -0.009142 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | -0.007513 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | -0.006495 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.008640 |
| 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.005394 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.005911 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (-) 5813 | 0.018719 |
| 7 1 5 3 | 2 2 2 1 | 47 26 | (+) 5859 | 0.007108 |
| 7 1 5 3 | 2 2 2 1 | 47 26 | (-) 5859 | -0.009142 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | -0.009064 |
| 5 5 1 1 | 3 1 3 3 | 31 29 | (-) 7112 | -0.007132 |
| 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | 0.006584 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.009207 |
| 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | 0.006151 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.004843 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.021380 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | 0.005797 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | 0.013877 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.009207 |
| 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | 0.006151 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.004843 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.021380 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | 0.005797 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | 0.013877 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.013313 |
| 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | 0.005149 |
| 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.005665 |
| 1 5 5 1 | 2 2 2 3 | 73 30 | (-) 9276 | -0.008845 |
| 1 5 5 1 | 1 3 2 3 | 72 31 | (-) 9205 | -0.005786 |
| 1 5 5 1 | 2 3 2 3 | 73 31 | (-) 9277 | -0.007786 |
| 1 5 5 1 | 2 5 2 3 | 73 33 | (-) 9279 | 0.006255 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.018181 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.021618 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.008539 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.013889 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.018181 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.021618 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.008539 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.013889 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | 0.012727 |
| 1 1 5 5 | 4 2 2 2 | 75 73 | (-) 9466 | -0.005154 |
| 1 1 5 5 | 5 2 2 2 | 76 73 | (-) 9541 | 0.005287 |
| 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | 0.006679 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.020504 |
| 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | -0.009549 |
| 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | -0.005643 |
| 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | 0.006679 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.020504 |
| 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | -0.009549 |
| 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | -0.005643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.004516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.2931 % / 0.7717 %
||T1||/||T2|| : 9.6396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.676325 |
| 3 3 | 1 1 | 47 | | 0.676325 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.026308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5522584654 15.0277172853
2 0.7514578671 20.4482087397
3 0.7692454178 20.9322326153
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.758781216195118
@@ 2 2 -108.559581814482641
@@ 2 3 -108.541794263808924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1935 %
Double Excitation Contribution : 8.8065 %
||T1||/||T2|| : 3.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.936959 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.180988 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.060825 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.109232 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.071052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5138 %
Double Excitation Contribution : 5.4862 %
||T1||/||T2|| : 4.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.955254 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.071307 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078037 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.081573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9544 %
Double Excitation Contribution : 4.0456 %
||T1||/||T2|| : 4.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970495 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071227 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049381 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048098 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040227
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4581747050 12.4675679338
2 0.7257749737 19.7493416602
3 0.7593155074 20.6620260071
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.852864976572590
@@ 2 2 -108.585264707866074
@@ 2 3 -108.551724174249173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5274 %
Double Excitation Contribution (+/-): 0.2230 % / 1.2497 %
||T1||/||T2|| : 8.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.965032 |
| 6 5 | 2 2 | 47 | | -0.216866 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.031514 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.028213 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.055648 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024610 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027558 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.025986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6970 %
Double Excitation Contribution (+/-): 0.2944 % / 1.0085 %
||T1||/||T2|| : 8.7033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.560327 |
| 2 1 | 1 3 | 15 | | 0.808265 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.025341 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035841 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4778 %
Double Excitation Contribution (+/-): 0.2472 % / 1.2751 %
||T1||/||T2|| : 8.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.806013 |
| 2 1 | 1 3 | 15 | | -0.565626 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031658 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.030321 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.025418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024676
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5522584654 15.0277172853
2 0.7514578671 20.4482087397
3 0.7692454178 20.9322326153
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.758781216195104
@@ 3 2 -108.559581814482641
@@ 3 3 -108.541794263808939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1935 %
Double Excitation Contribution : 8.8065 %
||T1||/||T2|| : 3.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.936959 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.109232 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.180988 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.060825 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.071052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5138 %
Double Excitation Contribution : 5.4862 %
||T1||/||T2|| : 4.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.955254 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.071307 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.081573 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9544 %
Double Excitation Contribution : 4.0456 %
||T1||/||T2|| : 4.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970495 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049381 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071227 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048098 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4581747050 12.4675679338
2 0.7257749737 19.7493416602
3 0.7593155074 20.6620260071
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.852864976572590
@@ 3 2 -108.585264707866074
@@ 3 3 -108.551724174249173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5274 %
Double Excitation Contribution (+/-): 0.2230 % / 1.2497 %
||T1||/||T2|| : 8.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.965032 |
| 7 5 | 2 2 | 47 | | -0.216866 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.055648 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024610 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.031514 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027558 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.028213 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.025986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6970 %
Double Excitation Contribution (+/-): 0.2944 % / 1.0085 %
||T1||/||T2|| : 8.7033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.560327 |
| 3 1 | 1 3 | 15 | | 0.808265 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.025341 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033045 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4778 %
Double Excitation Contribution (+/-): 0.2472 % / 1.2751 %
||T1||/||T2|| : 8.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.806013 |
| 3 1 | 1 3 | 15 | | -0.565626 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031658 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.030321 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.025418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024676
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8338077465 22.6890629471
2 0.8381547832 22.8073518343
3 0.9560516421 26.0154885564
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.477231935107028
@@ 4 2 -108.472884898355773
@@ 4 3 -108.354988039547862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4495 %
Double Excitation Contribution : 4.5505 %
||T1||/||T2|| : 4.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689795 |
| 3 2 | 1 1 | 10 | | 0.689795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015197 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011484 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011484 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016051 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.012772 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010487 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.013503 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.021598 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.012627 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.028961 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.013146 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.013503 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.012772 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.016051 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010487 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016226 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.021993 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.010169 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.008938 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.010169 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.008938 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.016226 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.033911 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.021598 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.028961 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.012627 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.013146 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.033911 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.025784 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.023722 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.008662 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012059 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041891 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009778 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.027165 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012268 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.011452 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010670 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010130 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040350 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009792 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009629 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.008874 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010670 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010130 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.025784 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.023722 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.008662 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012059 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040350 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.008874 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.041891 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.027165 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012268 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.011452 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.009792 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009629 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009778 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.015050 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013064 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012008 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.030140 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.013910 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.015050 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.013064 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010213 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.008828 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.008869 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012008 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.030140 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.013910 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010213 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008828 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008869 |
| 3 2 5 5 | 1 1 2 2 | 49 49 | 7847 | -0.009376 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012750 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012750 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.026798 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.025167 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009108 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.012096 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.031445 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018365 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.011998 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.020590 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.021136 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.009074 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.041884 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.022242 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.026798 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.025167 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.009074 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.020590 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.021136 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.012096 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.041884 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.022242 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.009108 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.031445 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018365 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.011998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.008533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8041 %
Double Excitation Contribution : 4.1959 %
||T1||/||T2|| : 4.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.691112 |
| 3 2 | 1 1 | 10 | | 0.691112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 16 8 | 387 | 0.008545 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012051 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | 803 | -0.008545 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012051 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016762 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.011699 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010815 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.008285 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.016762 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.008285 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.010815 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023760 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013424 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.032316 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.013283 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.016762 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.010815 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.008285 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.011699 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016762 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.010815 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.008285 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017173 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017173 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017173 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.017173 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.034326 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.008588 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023760 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.032316 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.013424 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.013283 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.034326 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.008588 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009069 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.024819 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.024220 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009069 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012089 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009069 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.036663 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009939 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.027281 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.011895 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.011722 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010505 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009530 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010505 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.036663 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010069 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009560 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010505 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009122 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009530 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010505 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.024819 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.024220 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009069 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012089 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.036663 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.009122 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.036663 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.027281 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.011895 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.011722 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010069 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009560 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009939 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010069 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010069 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.014323 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.012805 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.013313 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.008840 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.033265 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.014423 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.014323 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.012805 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009116 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.009952 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008948 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009116 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.013313 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.008840 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.033265 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.014423 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.009952 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008948 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009116 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009116 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013581 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013581 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.018116 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.014623 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009127 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013576 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.030734 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016775 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.009813 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.018116 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.018134 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.011585 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.009038 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.034245 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016775 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.018116 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.014623 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.011585 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.009038 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.018116 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.018134 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013576 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.034245 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016775 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009127 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.030734 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016775 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.009813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.008194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1174 %
Double Excitation Contribution : 97.8826 %
||T1||/||T2|| : 0.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.137082 |
| 8 5 | 1 2 | 27 | | 0.044706 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.480465 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.810018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.029102
Printed all double excitations greater than 0.197871
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8212484762 22.3473078168
2 0.8387359023 22.8231648890
3 0.9327656083 25.3818433451
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.489791205433704
@@ 4 2 -108.472303779267875
@@ 4 3 -108.378274073307580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8656 %
Double Excitation Contribution (+/-): 0.1833 % / 0.9511 %
||T1||/||T2|| : 9.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.701706 |
| 3 2 | 1 1 | 10 | | 0.701706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005774 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005774 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006761 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005145 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004879 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008485 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005450 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005000 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011095 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006526 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014892 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.006318 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004879 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008485 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005450 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005145 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.006761 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004461 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.008688 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009115 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.008688 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004461 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.011293 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017697 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005000 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011095 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014892 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006526 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.006318 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.011293 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017697 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006723 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.013087 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009939 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012383 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004583 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004739 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006222 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016402 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005550 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008945 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014019 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004778 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006311 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005860 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004267 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005090 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005386 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005565 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015975 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005041 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004328 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004972 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006236 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004551 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004267 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005090 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005386 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005565 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.006723 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.013087 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.009939 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.012383 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004583 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004739 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006222 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015975 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004551 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016402 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.008945 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014019 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004778 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006311 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005860 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005041 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004328 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004972 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005550 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006236 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008089 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006583 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006616 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004360 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.016082 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.007011 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008089 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006583 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004604 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005599 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006616 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004360 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.016082 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.007011 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005599 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004604 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006581 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006581 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.012460 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008484 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.007981 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007738 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011523 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005418 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005404 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006999 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005156 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.019105 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008555 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.012460 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.007981 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006999 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005156 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007738 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008484 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.019105 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008555 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011523 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005418 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.004260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6882 %
Double Excitation Contribution (+/-): 0.1979 % / 1.1139 %
||T1||/||T2|| : 8.6735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.701456 |
| 3 2 | 1 1 | 10 | | 0.701456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.007947 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.006015 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.006015 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007070 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005415 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007070 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005716 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.012141 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006779 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.015797 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.006855 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007070 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005415 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007070 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004952 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.011667 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005455 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004952 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005455 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004952 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006202 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004952 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013215 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.018089 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.005716 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.012141 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.015797 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.006779 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.006855 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013215 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018089 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006572 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.013369 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009588 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012214 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004651 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006164 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018885 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005606 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008712 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014032 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004682 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006308 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005964 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005313 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005617 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005313 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005684 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.017661 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005112 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004908 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005313 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007254 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005617 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005313 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005684 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.006572 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.013369 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009588 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012214 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.004651 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.006164 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.017661 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.018885 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.008712 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.014032 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.004682 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006308 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.005964 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005112 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.004908 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005606 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.007254 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005112 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005112 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007967 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006689 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.006267 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.016156 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.007304 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007967 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006689 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005716 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006267 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.016156 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.007304 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005716 |
| 3 2 5 5 | 1 1 2 2 | 49 49 | (-) 7847 | 0.005152 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006776 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.006776 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.016305 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.010085 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.013372 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006974 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011286 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005873 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006351 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005038 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005157 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.022196 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010958 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.016305 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.013372 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005038 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005157 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.006974 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.010085 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.022196 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010958 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.011286 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005873 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.006351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.004581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0063 %
Double Excitation Contribution (+/-): 0.7603 % / 99.2334 %
||T1||/||T2|| : 0.0079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.005297 |
| 2 3 | 2 1 | 18 | | 0.001832 |
| 3 2 | 1 1 | 10 | | 0.005297 |
| 3 2 | 2 1 | 11 | | -0.001832 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.476678 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.815729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.001588
Printed all double excitations greater than 0.199994
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5103734963 13.8879692996
2 0.6663430948 18.1321179684
3 0.7255083005 19.7420851135
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.800666185255182
@@ 5 2 -108.644696586794552
@@ 5 3 -108.585531381060250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6299 %
Double Excitation Contribution : 3.3701 %
||T1||/||T2|| : 5.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.680710 |
| 7 3 | 1 1 | 51 | | 0.680710 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060890 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7849 %
Double Excitation Contribution : 4.2151 %
||T1||/||T2|| : 4.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.484735 |
| 5 1 | 1 3 | 29 | | 0.286074 |
| 6 2 | 1 1 | 43 | | 0.556254 |
| 7 3 | 1 1 | 51 | | 0.556254 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.045336 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.050329 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.050329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195740
Printed all double excitations greater than 0.041061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1929 %
Double Excitation Contribution : 5.8071 %
||T1||/||T2|| : 4.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.231001 |
| 5 1 | 1 3 | 29 | | 0.897080 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.049586 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.067432 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.062556 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.079772 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.079772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.194106
Printed all double excitations greater than 0.048196
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153318725 11.3017551585
2 0.4589527243 12.4887389139
3 0.6749035728 18.3650604237
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.895707809054144
@@ 5 2 -108.852086957345676
@@ 5 3 -108.636136108815293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4273 %
Double Excitation Contribution (+/-): 0.1435 % / 0.4292 %
||T1||/||T2|| : 13.1759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.675208 |
| 7 3 | 1 1 | 51 | | 0.675208 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003397 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003640 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003640 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003397 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008299 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004291 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005943 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003432 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003102 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003831 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003179 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004719 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003730 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011286 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003628 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006799 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003219 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004377 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003196 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003167 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003831 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004291 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003628 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006799 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003102 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003179 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.004719 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003730 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003219 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004377 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003196 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008299 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006939 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004025 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004165 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003411 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009795 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003630 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011286 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003167 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005943 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003432 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003763 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004521 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003763 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004521 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003233 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009940 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003343 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003046 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009940 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003343 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003046 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003625 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003625 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008424 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005182 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004538 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004319 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003954 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003279 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003415 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003757 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004600 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008424 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004713 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003925 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007952 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003122 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004581 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003046 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004374 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008755 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003544 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010340 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003610 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007435 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003925 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005245 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010340 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003610 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003233 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009940 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003343 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003046 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009940 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003343 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003046 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003625 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003625 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005182 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004538 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004319 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003954 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003279 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003415 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003757 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008424 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004600 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008424 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010340 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003610 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004713 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007435 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010340 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003925 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003925 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007952 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003122 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004581 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003046 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004374 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008755 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003544 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003610 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005245 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003831 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003831 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009795 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006939 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004025 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004165 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003411 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3930 %
Double Excitation Contribution (+/-): 0.1063 % / 0.5006 %
||T1||/||T2|| : 12.7964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.681820 |
| 7 3 | 1 1 | 51 | | 0.681820 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003764 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003764 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012692 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004588 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003765 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005086 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009570 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005034 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004964 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005441 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003807 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003425 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003783 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003216 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003425 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005917 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004067 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.011399 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003756 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006361 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003581 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004071 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003343 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003143 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004384 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003322 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003783 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003216 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003765 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005086 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003756 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006361 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003425 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003425 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005917 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004067 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003581 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004071 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003343 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006101 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009570 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003266 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005034 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004964 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004384 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003322 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003782 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012692 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003313 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004588 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011399 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003143 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005441 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003807 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004133 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004133 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003351 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010175 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003549 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005094 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003288 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003652 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005160 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004731 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004522 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004094 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003333 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003547 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003724 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004755 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008404 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004667 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006085 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003525 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003895 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008621 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003344 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004810 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004425 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008985 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003572 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010144 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003526 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003839 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005147 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003351 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005094 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003288 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010175 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003549 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003652 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005160 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004731 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004522 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004094 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003333 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003547 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003724 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004755 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008404 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003839 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004667 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006085 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003525 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010144 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003895 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008621 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003344 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004810 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004425 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008985 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003572 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003526 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005147 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004359 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005856 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003336 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005329 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004052 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004929 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003845 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006602 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003310 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004359 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005856 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003336 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005329 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006101 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004052 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003782 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003313 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003310 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003266 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004929 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003845 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.003116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8420 %
Double Excitation Contribution (+/-): 0.2174 % / 0.9406 %
||T1||/||T2|| : 9.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.393584 |
| 1 5 | 2 2 | 73 | | -0.238100 |
| 5 1 | 1 3 | 29 | | 0.864459 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029905 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029905 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.022650 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.022650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021522
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4364798164 11.8772199830
2 0.8258377406 22.4721880557
3 0.8277167519 22.5233185540
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.874559865234616
@@ 6 2 -108.485201940958930
@@ 6 3 -108.483322929662378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5240 %
Double Excitation Contribution : 5.4760 %
||T1||/||T2|| : 4.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.951853 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.129698 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.082363 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0899 %
Double Excitation Contribution : 5.9101 %
||T1||/||T2|| : 3.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.639775 |
| 5 2 | 1 1 | 25 | | 0.719032 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | -0.068916 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | -0.066037 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.052689 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194000
Printed all double excitations greater than 0.048621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0577 %
Double Excitation Contribution : 5.9423 %
||T1||/||T2|| : 3.9785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.830921 |
| 5 2 | 1 1 | 25 | | 0.478243 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.075131 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.082953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193967
Printed all double excitations greater than 0.048754
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3832195081 10.4279332707
2 0.8043075168 21.8863208633
3 0.8247248814 22.4419056158
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.927820173534542
@@ 6 2 -108.506732164773638
@@ 6 3 -108.486314800181489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8265 %
Double Excitation Contribution (+/-): 0.2271 % / 0.9464 %
||T1||/||T2|| : 9.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.967680 |
| 6 1 | 2 3 | 18 | | -0.216892 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026577 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045779 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5809 %
Double Excitation Contribution (+/-): 0.2329 % / 1.1862 %
||T1||/||T2|| : 8.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.698672 |
| 5 2 | 1 1 | 25 | | 0.658931 |
| 6 1 | 2 3 | 18 | | 0.208879 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034830 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.031945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1270 %
Double Excitation Contribution (+/-): 0.2442 % / 1.6288 %
||T1||/||T2|| : 7.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.652472 |
| 5 2 | 1 1 | 25 | | 0.732882 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.029061 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.033740 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.032187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027372
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4364798164 11.8772199830
2 0.8258377406 22.4721880557
3 0.8277167519 22.5233185540
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.874559865234630
@@ 7 2 -108.485201940958930
@@ 7 3 -108.483322929662378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5240 %
Double Excitation Contribution : 5.4760 %
||T1||/||T2|| : 4.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.951853 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.082363 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.129698 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0899 %
Double Excitation Contribution : 5.9101 %
||T1||/||T2|| : 3.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.639775 |
| 5 3 | 1 1 | 28 | | 0.719032 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | -0.066037 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | -0.068916 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049095 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.052689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194000
Printed all double excitations greater than 0.048621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0577 %
Double Excitation Contribution : 5.9423 %
||T1||/||T2|| : 3.9785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.830921 |
| 5 3 | 1 1 | 28 | | 0.478243 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.082953 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.075131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193967
Printed all double excitations greater than 0.048754
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3832195081 10.4279332707
2 0.8043075168 21.8863208633
3 0.8247248814 22.4419056158
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.927820173534542
@@ 7 2 -108.506732164773638
@@ 7 3 -108.486314800181489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8265 %
Double Excitation Contribution (+/-): 0.2271 % / 0.9464 %
||T1||/||T2|| : 9.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.967680 |
| 7 1 | 2 3 | 18 | | -0.216892 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025218 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045779 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5809 %
Double Excitation Contribution (+/-): 0.2329 % / 1.1862 %
||T1||/||T2|| : 8.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.698672 |
| 5 3 | 1 1 | 28 | | 0.658931 |
| 7 1 | 2 3 | 18 | | 0.208879 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.031945 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198576
Printed all double excitations greater than 0.023825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1270 %
Double Excitation Contribution (+/-): 0.2442 % / 1.6288 %
||T1||/||T2|| : 7.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.652472 |
| 5 3 | 1 1 | 28 | | 0.732882 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.033740 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.029061 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.032187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027372
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4970724259 13.5260287615
2 0.5103736132 13.8879724790
3 1.0430080156 28.3816918472
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.813967255693370
@@ 8 2 -108.800666068413165
@@ 8 3 -108.268031665974704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6327 %
Double Excitation Contribution : 2.3673 %
||T1||/||T2|| : 6.4221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.681113 |
| 7 2 | 1 1 | 10 | | 0.681113 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007391 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008511 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009710 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007391 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011495 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010819 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012563 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013086 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009646 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020144 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009646 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013296 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.011742 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007687 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011495 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010819 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020144 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009646 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012563 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013086 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009646 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013296 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008511 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009710 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.011742 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007687 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008016 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008016 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006690 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020063 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007045 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.020063 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007045 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006756 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006756 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009889 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009614 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009035 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008116 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006869 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007222 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007167 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.016958 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016958 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012103 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012103 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007910 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020978 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007212 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007910 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011064 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020978 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007212 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006690 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.020063 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007045 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020063 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007045 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006756 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006756 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.016958 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009889 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009614 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009035 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008116 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006869 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007222 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007167 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016958 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012103 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012103 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020978 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007910 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020978 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007212 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007910 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007212 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011064 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011495 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007200 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010651 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009646 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008179 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006754 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006443 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.012858 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010819 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008315 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012076 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006297 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010985 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007348 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006787 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014858 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008442 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010184 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013296 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.015307 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017709 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009646 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.006220 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012656 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.012858 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010819 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008315 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007200 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010651 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009646 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011495 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014858 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017709 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009646 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.006220 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006754 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010985 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007348 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.015307 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012076 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006787 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008442 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010184 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013296 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006297 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012656 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008179 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.006154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6299 %
Double Excitation Contribution : 3.3701 %
||T1||/||T2|| : 5.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.680707 |
| 7 2 | 1 1 | 10 | | 0.680707 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060885 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2656 %
Double Excitation Contribution : 7.7344 %
||T1||/||T2|| : 3.4539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.664244 |
| 7 2 | 2 1 | 11 | | 0.664772 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.065247 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.065286 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.070417 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.061027 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.070376 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.060985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192110
Printed all double excitations greater than 0.055622
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4589533874 12.4887569602
2 0.4918383797 13.3836031189
3 0.9770601823 26.5871600179
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.852086294156123
@@ 8 2 -108.819201301910851
@@ 8 3 -108.333979499261190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3931 %
Double Excitation Contribution (+/-): 0.1063 % / 0.5006 %
||T1||/||T2|| : 12.7969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.681816 |
| 7 2 | 1 1 | 10 | | 0.681816 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003764 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005503 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004459 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003764 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003783 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003786 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006163 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006312 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007916 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003717 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003783 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006103 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006312 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003782 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007916 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003314 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003786 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006163 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005503 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003265 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004459 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003717 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004133 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004133 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003351 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010175 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003549 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005093 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003288 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003653 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005160 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004730 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004523 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004093 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003332 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003547 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003724 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008403 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004750 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008617 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003342 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004808 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004667 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003838 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006086 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004424 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008986 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003572 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003845 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003524 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003895 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005147 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010145 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003527 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003351 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005093 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003288 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010175 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003549 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003653 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008403 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005160 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004730 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004523 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004093 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003332 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003547 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003724 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004750 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004667 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006086 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003524 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003838 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003845 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010145 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003527 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003895 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008617 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003342 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004808 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004424 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008986 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003572 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005147 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004360 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005857 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003216 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003563 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004956 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004928 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003580 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004071 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003343 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003227 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003426 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.005914 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003337 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005330 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004067 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003440 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005443 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003807 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003425 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009133 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003761 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005085 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006603 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007374 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006349 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003755 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006362 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003426 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.005914 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003337 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005330 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004067 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006103 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003563 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003782 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004956 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003314 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004928 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004360 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005857 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003216 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009133 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006349 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003343 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005443 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003807 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007374 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003265 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003440 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003425 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003761 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005085 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006603 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003755 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006362 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003580 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004071 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.003116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0171 %
Double Excitation Contribution (+/-): 0.1312 % / 0.8517 %
||T1||/||T2|| : 10.0368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685528 |
| 7 2 | 1 1 | 10 | | -0.685529 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030900 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1405 %
Double Excitation Contribution (+/-): 0.7134 % / 93.1461 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.193317 |
| 8 1 | 1 3 | 7 | | -0.139363 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.651930 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.651927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.049560
Printed all double excitations greater than 0.193762
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3110396815997660
Iter. 1: Coupled cluster CC3 energy : -109.3260665911659117
Iter. 2: Coupled cluster CC3 energy : -109.3255017838443024
Iter. 3: Coupled cluster CC3 energy : -109.3259003319890468
Iter. 4: Coupled cluster CC3 energy : -109.3259162201161132
Iter. 5: Coupled cluster CC3 energy : -109.3259173824786217
Iter. 6: Coupled cluster CC3 energy : -109.3259185907418640
Iter. 7: Coupled cluster CC3 energy : -109.3259190796291875
Iter. 8: Coupled cluster CC3 energy : -109.3259191172511748
Iter. 9: Coupled cluster CC3 energy : -109.3259191283226954
Iter. 10: Coupled cluster CC3 energy : -109.3259191316134036
CC3 energy converged to within 0.10D-07 is -109.325919131613
Final 2-norm of the CC vector function: 9.80976692D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.3110396816
Total CC3 energy: -109.3259191316
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.828692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6967029106 18.9582505815
2 0.7761457518 21.1200002558
3 0.8234411094 22.4069724028
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.629216220977440
@@ 1 2 -108.549773379788675
@@ 1 3 -108.502478022191170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4750 %
Double Excitation Contribution : 7.5250 %
||T1||/||T2|| : 3.5056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.949025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063315 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056796 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056796 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.104070 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.104070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192328
Printed all double excitations greater than 0.054864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5471 %
Double Excitation Contribution : 6.4529 %
||T1||/||T2|| : 3.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.620790 |
| 2 2 | 1 1 | 40 | | 0.309981 |
| 3 3 | 1 1 | 47 | | 0.309981 |
| 5 5 | 1 2 | 68 | | -0.590066 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.065642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.050805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9789 %
Double Excitation Contribution : 13.0211 %
||T1||/||T2|| : 2.5845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.640729 |
| 5 5 | 1 2 | 68 | | 0.672668 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.122568 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.122568 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.094102 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.094102 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.079403 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.079403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.186525
Printed all double excitations greater than 0.072170
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= 0.823441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696699 18.958138
2 0.776150 21.120116
3 0.823450 22.407219
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.502468968200574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4754 %
Double Excitation Contribution : 7.5246 %
||T1||/||T2|| : 3.5057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.949025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063314 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056794 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056794 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.104067 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.104067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192328
Printed all double excitations greater than 0.054862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5473 %
Double Excitation Contribution : 6.4527 %
||T1||/||T2|| : 3.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.620814 |
| 2 2 | 1 1 | 40 | | 0.309984 |
| 3 3 | 1 1 | 47 | | 0.309984 |
| 5 5 | 1 2 | 68 | | -0.590033 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.065641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.193440
Printed all double excitations greater than 0.050804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9859 %
Double Excitation Contribution : 13.0141 %
||T1||/||T2|| : 2.5853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.640742 |
| 5 5 | 1 2 | 68 | | 0.672707 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.122520 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.122520 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.094068 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.094068 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.079387 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.079387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.186532
Printed all double excitations greater than 0.072150
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= 0.776150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696736 18.959158
2 0.776215 21.121895
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.549703755210231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5114 %
Double Excitation Contribution : 7.4886 %
||T1||/||T2|| : 3.5148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.949216 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063050 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056636 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056636 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.103737 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.103737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5715 %
Double Excitation Contribution : 6.4285 %
||T1||/||T2|| : 3.8152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.620963 |
| 2 2 | 1 1 | 40 | | 0.309843 |
| 3 3 | 1 1 | 47 | | 0.309843 |
| 5 5 | 1 2 | 68 | | -0.590179 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.065543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193465
Printed all double excitations greater than 0.050709
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696791 18.960653
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.629127923375137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5669 %
Double Excitation Contribution : 7.4331 %
||T1||/||T2|| : 3.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.949513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062689 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.056383 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.056383 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.103260 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.103260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.054527
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.804069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6407702120 17.4362444292
2 0.7323519820 19.9283111583
3 0.7989132235 21.7395346744
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.685148919608636
@@ 1 2 -108.593567149644116
@@ 1 3 -108.527005908138591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3378 %
Double Excitation Contribution (+/-): 0.4105 % / 1.2516 %
||T1||/||T2|| : 7.6917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.939968 |
| 5 5 | 1 2 | 68 | | 0.220053 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045217 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3896 %
Double Excitation Contribution (+/-): 0.2594 % / 1.3510 %
||T1||/||T2|| : 7.8165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.218967 |
| 1 1 | 2 3 | 28 | | 0.714754 |
| 5 5 | 1 2 | 68 | | -0.640896 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025621 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.3696 % / 0.9651 %
||T1||/||T2|| : 8.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.679940 |
| 3 3 | 1 1 | 47 | | 0.679940 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030704 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.024198 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.024198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
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= 0.798913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640763 17.436041
2 0.732346 19.928161
3 0.798918 21.739658
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.527001392234027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3378 %
Double Excitation Contribution (+/-): 0.4105 % / 1.2517 %
||T1||/||T2|| : 7.6916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.939985 |
| 5 5 | 1 2 | 68 | | 0.220009 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045219 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3897 %
Double Excitation Contribution (+/-): 0.2594 % / 1.3509 %
||T1||/||T2|| : 7.8167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.218902 |
| 1 1 | 2 3 | 28 | | 0.714758 |
| 5 5 | 1 2 | 68 | | -0.640911 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025621 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.3696 % / 0.9651 %
||T1||/||T2|| : 8.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.679940 |
| 3 3 | 1 1 | 47 | | 0.679940 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030704 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.024198 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.024198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
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= 0.732346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640817 17.437512
2 0.732398 19.929550
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.593521620234654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3460 %
Double Excitation Contribution (+/-): 0.4083 % / 1.2457 %
||T1||/||T2|| : 7.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.940110 |
| 5 5 | 1 2 | 68 | | 0.219784 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045074 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.2580 % / 1.3439 %
||T1||/||T2|| : 7.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.218793 |
| 1 1 | 2 3 | 28 | | 0.714751 |
| 5 5 | 1 2 | 68 | | -0.641018 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025521 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640886 17.439397
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.685033079694563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3570 %
Double Excitation Contribution (+/-): 0.4056 % / 1.2374 %
||T1||/||T2|| : 7.7373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.940222 |
| 5 5 | 1 2 | 68 | | 0.219600 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.044870 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.044870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025636
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.769245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5480143956 14.9122302715
2 0.7483911610 20.3647594204
3 0.7619359574 20.7333320814
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.777904736003407
@@ 2 2 -108.577527970645676
@@ 2 3 -108.563983174170602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6699 %
Double Excitation Contribution : 12.3301 %
||T1||/||T2|| : 2.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.918068 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.223862 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070431 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135972 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.092183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187264
Printed all double excitations greater than 0.070229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7090 %
Double Excitation Contribution : 7.2910 %
||T1||/||T2|| : 3.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.952906 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083877 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092116 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9596 %
Double Excitation Contribution : 5.0404 %
||T1||/||T2|| : 4.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.966519 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081450 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057942 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057151 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | 3685 | -0.046598 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044902
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= 0.761936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548030 14.912649
2 0.748397 20.364917
3 0.761959 20.733950
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.563960455684708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6767 %
Double Excitation Contribution : 12.3233 %
||T1||/||T2|| : 2.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.918106 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.223794 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070418 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135921 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.092159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187272
Printed all double excitations greater than 0.070209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7131 %
Double Excitation Contribution : 7.2869 %
||T1||/||T2|| : 3.5670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.952903 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083841 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092078 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9617 %
Double Excitation Contribution : 5.0383 %
||T1||/||T2|| : 4.3414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.966522 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081424 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057921 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057140 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | 3685 | -0.046593 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044892
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= 0.748397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548052 14.913240
2 0.748405 20.365133
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.577514246718877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6957 %
Double Excitation Contribution : 12.3043 %
||T1||/||T2|| : 2.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.918213 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.223571 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070389 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135767 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.092065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187292
Printed all double excitations greater than 0.070155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7229 %
Double Excitation Contribution : 7.2771 %
||T1||/||T2|| : 3.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.952954 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083768 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092003 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053952
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548401 14.922739
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548400 14.922727
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.777518983956298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9360 %
Double Excitation Contribution : 12.0640 %
||T1||/||T2|| : 2.6998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.919547 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.220791 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069952 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.133974 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.090766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187548
Printed all double excitations greater than 0.069467
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.759316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4572683547 12.4429048864
2 0.7226433476 19.6641257775
3 0.7538191720 20.5124631136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.868650776927680
@@ 2 2 -108.603275784044953
@@ 2 3 -108.572099959631728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0721 %
Double Excitation Contribution (+/-): 0.2807 % / 1.6472 %
||T1||/||T2|| : 7.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.962581 |
| 6 5 | 2 2 | 47 | | -0.217467 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036540 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.034114 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.069052 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028595 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031912 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3444 %
Double Excitation Contribution (+/-): 0.3729 % / 1.2827 %
||T1||/||T2|| : 7.7072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.606489 |
| 2 1 | 1 3 | 15 | | 0.771913 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028756 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026890 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040311 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9265 %
Double Excitation Contribution (+/-): 0.3201 % / 1.7534 %
||T1||/||T2|| : 6.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.783372 |
| 2 1 | 1 3 | 15 | | -0.592232 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039181 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.035660 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.029529 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.031348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028799
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= 0.753819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457262 12.442731
2 0.722638 19.663982
3 0.753818 20.512444
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.572100664585335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0721 %
Double Excitation Contribution (+/-): 0.2807 % / 1.6472 %
||T1||/||T2|| : 7.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.962582 |
| 6 5 | 2 2 | 47 | | -0.217466 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036541 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.034114 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.069052 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028595 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031912 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3441 %
Double Excitation Contribution (+/-): 0.3729 % / 1.2829 %
||T1||/||T2|| : 7.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.606264 |
| 2 1 | 1 3 | 15 | | 0.772089 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028756 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026885 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040318 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9267 %
Double Excitation Contribution (+/-): 0.3201 % / 1.7532 %
||T1||/||T2|| : 6.8726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.783507 |
| 2 1 | 1 3 | 15 | | -0.592054 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039180 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.035658 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.029524 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.031339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
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= 0.722638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457301 12.443782
2 0.722686 19.665286
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.603233156751060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0776 %
Double Excitation Contribution (+/-): 0.2799 % / 1.6426 %
||T1||/||T2|| : 7.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.962617 |
| 6 5 | 2 2 | 47 | | -0.217434 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036465 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.034023 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.068900 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028565 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031857 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3492 %
Double Excitation Contribution (+/-): 0.3719 % / 1.2790 %
||T1||/||T2|| : 7.7186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.606146 |
| 2 1 | 1 3 | 15 | | 0.772220 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028700 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026814 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040240 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025697
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457555 12.450713
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457556 12.450719
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.868363613528032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1151 %
Double Excitation Contribution (+/-): 0.2754 % / 1.6095 %
||T1||/||T2|| : 7.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.962860 |
| 6 5 | 2 2 | 47 | | -0.217186 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036013 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.033549 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.067827 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028323 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031468 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.032778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027458
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.769245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5480143956 14.9122302715
2 0.7483911610 20.3647594204
3 0.7619359574 20.7333320814
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.777904736003407
@@ 3 2 -108.577527970645676
@@ 3 3 -108.563983174170602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6699 %
Double Excitation Contribution : 12.3301 %
||T1||/||T2|| : 2.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.918068 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135972 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.223862 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070431 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.092183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187264
Printed all double excitations greater than 0.070229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7090 %
Double Excitation Contribution : 7.2910 %
||T1||/||T2|| : 3.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.952906 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083877 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096751 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192571
Printed all double excitations greater than 0.054004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9596 %
Double Excitation Contribution : 5.0404 %
||T1||/||T2|| : 4.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966519 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057942 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081450 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057151 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | 3692 | -0.046598 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194894
Printed all double excitations greater than 0.044902
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= 0.761936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548030 14.912649
2 0.748397 20.364917
3 0.761959 20.733950
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.563960455684722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6767 %
Double Excitation Contribution : 12.3233 %
||T1||/||T2|| : 2.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.918106 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135921 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.223794 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070418 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.092159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187272
Printed all double excitations greater than 0.070209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7131 %
Double Excitation Contribution : 7.2869 %
||T1||/||T2|| : 3.5670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.952903 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083841 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096716 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9617 %
Double Excitation Contribution : 5.0383 %
||T1||/||T2|| : 4.3414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.966522 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057921 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081424 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057140 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | 3692 | -0.046593 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044892
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= 0.748397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548052 14.913240
2 0.748405 20.365133
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.577514246718891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6957 %
Double Excitation Contribution : 12.3043 %
||T1||/||T2|| : 2.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.918213 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135767 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.223571 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070389 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.092065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187292
Printed all double excitations greater than 0.070155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7229 %
Double Excitation Contribution : 7.2771 %
||T1||/||T2|| : 3.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.952954 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.083768 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096636 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053952
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548401 14.922739
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548400 14.922727
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.777518983956284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9360 %
Double Excitation Contribution : 12.0640 %
||T1||/||T2|| : 2.6998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.919547 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.133974 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.220791 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069952 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.090766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.187548
Printed all double excitations greater than 0.069467
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.759316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4572683547 12.4429048864
2 0.7226433476 19.6641257775
3 0.7538191720 20.5124631136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.868650776927680
@@ 3 2 -108.603275784044968
@@ 3 3 -108.572099959631728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0721 %
Double Excitation Contribution (+/-): 0.2807 % / 1.6472 %
||T1||/||T2|| : 7.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.962581 |
| 7 5 | 2 2 | 47 | | -0.217467 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.069052 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028595 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036540 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031912 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.034114 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3444 %
Double Excitation Contribution (+/-): 0.3729 % / 1.2827 %
||T1||/||T2|| : 7.7072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.606489 |
| 3 1 | 1 3 | 15 | | 0.771913 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028756 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026890 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036831 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9265 %
Double Excitation Contribution (+/-): 0.3201 % / 1.7534 %
||T1||/||T2|| : 6.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.783372 |
| 3 1 | 1 3 | 15 | | -0.592232 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039181 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.035660 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.029529 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.031348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028799
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= 0.753819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457262 12.442731
2 0.722638 19.663982
3 0.753818 20.512444
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.572100664585335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0721 %
Double Excitation Contribution (+/-): 0.2807 % / 1.6472 %
||T1||/||T2|| : 7.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.962582 |
| 7 5 | 2 2 | 47 | | -0.217466 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.069052 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028595 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036541 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031912 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.034114 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3441 %
Double Excitation Contribution (+/-): 0.3729 % / 1.2829 %
||T1||/||T2|| : 7.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.606264 |
| 3 1 | 1 3 | 15 | | 0.772089 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028756 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026885 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036840 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9267 %
Double Excitation Contribution (+/-): 0.3201 % / 1.7532 %
||T1||/||T2|| : 6.8726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.783507 |
| 3 1 | 1 3 | 15 | | -0.592054 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.039180 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.035658 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.029524 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.031339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
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= 0.722638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457301 12.443782
2 0.722686 19.665286
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.603233156751074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0776 %
Double Excitation Contribution (+/-): 0.2799 % / 1.6426 %
||T1||/||T2|| : 7.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.962617 |
| 7 5 | 2 2 | 47 | | -0.217434 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.068900 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028565 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036465 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031857 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.034023 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3492 %
Double Excitation Contribution (+/-): 0.3719 % / 1.2790 %
||T1||/||T2|| : 7.7186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.606146 |
| 3 1 | 1 3 | 15 | | 0.772220 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028700 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026814 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036767 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025697
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457555 12.450713
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457556 12.450719
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.868363613528032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1151 %
Double Excitation Contribution (+/-): 0.2754 % / 1.6095 %
||T1||/||T2|| : 7.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.962860 |
| 7 5 | 2 2 | 47 | | -0.217186 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.067827 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028323 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036013 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031468 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.033549 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.032778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027458
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.956052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8269296236 22.5018997013
2 0.8311966720 22.6180119954
3 0.8471806773 23.0529589048
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.498989508052318
@@ 4 2 -108.494722459630097
@@ 4 3 -108.478738454331705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9570 %
Double Excitation Contribution : 6.0430 %
||T1||/||T2|| : 3.9431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.684365 |
| 3 2 | 1 1 | 10 | | 0.684365 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015452 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011461 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011461 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017092 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014627 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010928 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014145 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023423 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013442 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034405 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015067 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014145 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014627 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017092 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010928 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017289 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025864 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011411 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011411 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017289 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041848 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010059 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023423 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034405 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013442 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.015067 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041848 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010059 |
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.013811 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028765 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027316 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012475 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046811 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030222 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012933 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012377 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010810 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010710 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045863 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010314 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009900 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010810 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010710 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028765 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027316 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012475 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045863 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009900 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046811 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030222 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012933 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012377 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010314 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.048457 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.014088 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.014088 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018286 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014494 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012856 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035924 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.016028 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018286 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014494 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010668 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012856 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035924 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.016028 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010668 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012695 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012695 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036249 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028374 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014417 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035467 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018937 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012869 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028672 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023556 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010607 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047715 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023348 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036249 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028374 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010607 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028672 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023556 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014417 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047715 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023348 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035467 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018937 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.009833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5603 %
Double Excitation Contribution : 5.4397 %
||T1||/||T2|| : 4.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.686628 |
| 3 2 | 1 1 | 10 | | 0.686628 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011996 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011996 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017704 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013535 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011195 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017704 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.011195 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.025641 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.014217 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039380 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015757 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017704 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.011195 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013535 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017704 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011195 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.018280 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.018280 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.018280 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.018280 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.042257 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.010314 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.025641 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039380 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.014217 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.015757 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.042257 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010314 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009696 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.027931 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027807 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009696 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012551 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009696 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.042079 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009698 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030425 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012617 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012681 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011078 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009820 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011078 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.042079 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010593 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009803 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011078 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.010149 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009820 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011078 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.027931 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.027807 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009696 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012551 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.042079 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.010149 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.042079 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030425 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.012617 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012681 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010593 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009803 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009698 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010593 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010593 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.017464 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014267 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014234 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.041218 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017207 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.017464 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.014267 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009476 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010435 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.009455 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009476 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014234 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.041218 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017207 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010435 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.009455 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009476 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009476 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013534 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013534 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.027356 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.017249 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009746 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.016869 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035233 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.017868 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010701 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.027356 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.022154 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012520 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010510 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.040137 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.017868 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.027356 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.017249 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012520 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010510 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.027356 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.022154 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.016869 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.040137 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.017868 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009746 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.035233 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.017868 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.009329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1898 %
Double Excitation Contribution : 98.8102 %
||T1||/||T2|| : 0.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.035307 |
| 3 2 | 1 1 | 10 | | 0.035307 |
| 4 1 | 1 3 | 7 | | -0.089484 |
| 8 5 | 1 2 | 27 | | 0.033856 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.431655 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.841010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.021815
Printed all double excitations greater than 0.198807
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= 0.847181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827247 22.510531
2 0.831517 22.626728
3 0.850465 23.142316
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= 0.850465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827239 22.510318
2 0.831509 22.626511
3 0.850369 23.139716
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.475550199268540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0658 %
Double Excitation Contribution : 5.9342 %
||T1||/||T2|| : 3.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.684766 |
| 3 2 | 1 1 | 10 | | 0.684766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015455 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011450 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011450 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017073 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014556 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010921 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014134 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023369 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013426 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034153 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.014987 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014134 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014556 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017073 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010921 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017269 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025721 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011370 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011370 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017269 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041524 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009999 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023369 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034153 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013426 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.014987 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041524 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009999 |
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.011155 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028653 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027190 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012474 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046648 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030118 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012924 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012353 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010809 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010702 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045709 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010301 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009835 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009885 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010809 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010702 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028653 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027190 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012474 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045709 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009885 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046648 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030118 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012924 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012353 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010301 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009835 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.042576 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.012835 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.012835 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018152 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014443 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012850 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035681 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.015943 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018152 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014443 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010662 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012850 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035681 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.015943 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010662 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012711 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012711 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036020 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028321 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014398 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035344 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018945 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012856 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028296 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023479 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010539 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047576 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023347 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036020 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028321 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010539 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028296 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023479 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014398 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047576 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023347 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035344 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018945 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.009744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6079 %
Double Excitation Contribution : 5.3921 %
||T1||/||T2|| : 4.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.686801 |
| 3 2 | 1 1 | 10 | | 0.686801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012000 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012000 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017682 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013469 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011185 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017682 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.011185 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.025583 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.014199 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039031 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015661 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017682 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.011185 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013469 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017682 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011185 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.018257 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.018257 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.018257 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.018257 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.041936 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.010262 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.025583 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039031 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.014199 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.015661 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041936 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010262 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009673 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.027808 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027677 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009673 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012545 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009673 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041906 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009703 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030308 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012603 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012652 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011066 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009812 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011066 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041906 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010577 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009805 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011066 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.010130 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009812 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011066 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.027808 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.027677 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009673 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012545 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.041906 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.010130 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.041906 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030308 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.012603 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012652 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010577 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009805 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009703 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010577 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010577 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.017344 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014226 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014206 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009312 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.040818 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017094 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.017344 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.014226 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009471 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010427 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.009443 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009471 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014206 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009312 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.040818 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017094 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010427 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.009443 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009471 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009471 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013541 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013541 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.027048 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.017188 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009735 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.016723 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035113 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.017857 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010682 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.027048 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.022042 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012491 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010460 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.039967 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.017857 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.027048 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.017188 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012491 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010460 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.027048 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.022042 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.016723 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.039967 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.017857 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009735 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.035113 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.017857 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.194533
Printed all double excitations greater than 0.009288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1599 %
Double Excitation Contribution : 98.8401 %
||T1||/||T2|| : 0.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.031461 |
| 3 2 | 1 1 | 10 | | 0.031461 |
| 4 1 | 1 3 | 7 | | -0.090531 |
| 8 5 | 1 2 | 27 | | 0.034242 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.434683 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.839407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.021540
Printed all double excitations greater than 0.198837
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= 0.831509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827292 22.511761
2 0.831561 22.627938
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.494357689294546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0707 %
Double Excitation Contribution : 5.9293 %
||T1||/||T2|| : 3.9831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.684784 |
| 3 2 | 1 1 | 10 | | 0.684784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015450 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011452 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011452 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017068 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014546 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010918 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014130 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023357 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013421 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034126 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.014980 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014130 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014546 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017068 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010918 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017262 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025699 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011362 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011362 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017262 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041500 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009999 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023357 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034126 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013421 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.014980 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041500 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009999 |
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.011157 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028635 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027170 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012473 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046620 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030100 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012921 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012349 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010809 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010699 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045681 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010298 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009835 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009882 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010809 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010699 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028635 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027170 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012473 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045681 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009882 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046620 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030100 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012921 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012349 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010298 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009835 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.042541 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.012835 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.012835 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018146 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014441 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012842 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035655 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.015935 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018146 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014441 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010660 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012842 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035655 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.015935 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010660 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012712 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012712 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036008 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028315 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014391 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035334 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018946 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012855 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028287 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023478 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010535 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047560 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023345 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036008 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028315 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010535 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028287 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023478 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014391 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047560 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023345 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035334 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018946 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.193980
Printed all double excitations greater than 0.009740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6139 %
Double Excitation Contribution : 5.3861 %
||T1||/||T2|| : 4.1912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.686822 |
| 3 2 | 1 1 | 10 | | 0.686822 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012001 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012001 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017679 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013456 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011183 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017679 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.011183 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.025572 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.014195 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.038984 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.015649 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017679 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.011183 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013456 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017679 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011183 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.018253 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.018253 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.018253 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.018253 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.041899 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.010259 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.025572 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.038984 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.014195 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.015649 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041899 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.010259 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.009670 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.027788 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027655 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009670 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012544 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.009670 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041878 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009705 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030287 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012601 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012646 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011064 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009810 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011064 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041878 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010574 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009806 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011064 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.010127 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009810 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011064 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.027788 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.027655 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009670 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.012544 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.041878 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.010127 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.041878 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030287 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.012601 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012646 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010574 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.009806 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009705 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010574 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010574 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.017336 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014224 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014198 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009308 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.040771 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017081 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.017336 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.014224 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009469 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010424 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.009441 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009469 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014198 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009308 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.040771 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017081 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010424 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.009441 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009469 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009469 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013542 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013542 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.027020 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.017181 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009734 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.016712 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035098 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.017855 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010680 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.027020 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.022031 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012491 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010455 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.039948 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.017855 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.027020 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | 0.017181 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012491 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010455 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.027020 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.022031 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.016712 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.039948 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.017855 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009734 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.035098 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.017855 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.009283
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827302 22.512033
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.498617127271558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0707 %
Double Excitation Contribution : 5.9293 %
||T1||/||T2|| : 3.9831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.684784 |
| 3 2 | 1 1 | 10 | | 0.684784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | 379 | -0.015450 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011452 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011452 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017068 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.014546 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010918 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.014130 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023357 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.013421 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.034126 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.014980 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.014130 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014546 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017068 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.010918 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017262 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | 1294 | -0.025699 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | 1295 | -0.011362 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | 1347 | -0.011362 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017262 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.041500 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009999 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.023357 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.034126 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.013421 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.014980 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.041500 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009999 |
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.011157 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.028635 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.027170 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.012473 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.046620 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030100 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.012921 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012349 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.010809 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010699 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.045681 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010298 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.009835 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.009882 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.010809 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010699 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.028635 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.027170 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012473 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.045681 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.009882 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.046620 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.030100 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.012921 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012349 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010298 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009835 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.042541 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.012835 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.012835 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.018146 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.014441 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012842 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.035655 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.015935 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.018146 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.014441 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010660 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.012842 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.035655 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.015935 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010660 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.012712 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.012712 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.036008 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | -0.028315 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014391 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.035334 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.018946 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.012855 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.028287 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.023478 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010535 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.047560 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.023345 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.036008 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.028315 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010535 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.028287 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023478 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.014391 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.047560 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.023345 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.035334 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.018946 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.012855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.193980
Printed all double excitations greater than 0.009740
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.932766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8149881211 22.1769548889
2 0.8212744579 22.3480148167
3 0.8320332997 22.6407777923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.510931010547068
@@ 4 2 -108.504644673677888
@@ 4 3 -108.493885831960696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4988 %
Double Excitation Contribution (+/-): 0.2315 % / 1.2697 %
||T1||/||T2|| : 8.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700441 |
| 3 2 | 1 1 | 10 | | 0.700441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005756 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005756 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007143 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006338 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005141 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008999 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005666 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005397 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.012004 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006929 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017908 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007404 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005141 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008999 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005666 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006338 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007143 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009426 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009896 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009426 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014486 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.022039 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005139 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005397 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012004 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017908 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006929 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007404 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014486 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.022039 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005139 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007291 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014812 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011739 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014170 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004906 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004929 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006481 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018984 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005461 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010268 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015634 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005241 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006698 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006376 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005307 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005711 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005730 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018534 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005314 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005110 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006783 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005072 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005307 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005711 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005730 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007291 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014812 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011739 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014170 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004906 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004929 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006481 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018534 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005072 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018984 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010268 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015634 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005241 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006698 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006376 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005314 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005110 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005461 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006783 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009958 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007254 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007105 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019495 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008220 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009958 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007254 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005928 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007105 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019495 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008220 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005928 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006582 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006582 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020992 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009936 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010559 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009690 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011768 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005467 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006082 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008644 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005906 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023172 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009318 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020992 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010559 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008644 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005906 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009690 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009936 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023172 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009318 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011768 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005467 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.004901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2801 %
Double Excitation Contribution (+/-): 0.7597 % / 97.9602 %
||T1||/||T2|| : 0.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.079876 |
| 3 2 | 1 1 | 10 | | -0.079876 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.422775 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.834994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.022628
Printed all double excitations greater than 0.198716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1884 %
Double Excitation Contribution (+/-): 0.2564 % / 1.5552 %
||T1||/||T2|| : 7.3620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699695 |
| 3 2 | 1 1 | 10 | | 0.699695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008149 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.006043 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.006043 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007413 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006733 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007413 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006139 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.013211 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007250 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019206 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007953 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007413 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006733 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007413 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.014117 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.006107 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.006107 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006567 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.016961 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.022566 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006139 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.013211 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019206 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.007250 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.007953 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.016961 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.022566 |
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.011590 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007193 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.015062 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011461 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014080 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006416 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.021367 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005530 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010076 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015658 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006662 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006483 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005669 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005758 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005669 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005837 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020408 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005398 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005669 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007876 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005758 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005669 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005837 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.007193 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.015062 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011461 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014080 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.006416 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020408 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.021367 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.010076 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.015658 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006662 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006483 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005398 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005530 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.007876 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005398 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005398 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.023329 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.007453 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.007453 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009745 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007442 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.006779 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019891 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.008575 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.009745 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007442 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.006065 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006779 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019891 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008575 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.006065 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006796 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.006796 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.024748 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.011846 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.016158 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008580 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011829 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005780 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.007048 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006758 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.006088 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.026251 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.011677 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.024748 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.016158 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.006758 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.006088 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.008580 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.011846 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.026251 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.011677 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.011829 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005780 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.007048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.005384
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= 0.832033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815263 22.184429
2 0.824379 22.432503
3 0.832333 22.648927
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= 0.832333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815262 22.184420
2 0.824370 22.432260
3 0.832332 22.648917
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.493586734548131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5125 %
Double Excitation Contribution (+/-): 0.2297 % / 1.2578 %
||T1||/||T2|| : 8.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700488 |
| 3 2 | 1 1 | 10 | | 0.700488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005758 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005758 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007134 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006297 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005135 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008987 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005660 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005387 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011980 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006922 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017771 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007367 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005135 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008987 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005660 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006297 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007134 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009406 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009878 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009406 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014347 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021879 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005103 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005387 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011980 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017771 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006922 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007367 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014347 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.021879 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005103 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007267 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014750 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011679 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014114 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004896 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004927 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006479 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018908 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005464 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010221 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015583 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005226 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006689 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006363 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005300 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005704 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005728 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018453 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005112 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006774 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005063 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005300 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005704 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005728 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007267 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014750 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011679 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014114 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004896 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004927 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006479 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018453 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005063 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018908 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010221 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015583 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005226 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006689 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006363 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005112 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005464 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006774 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009901 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007236 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007093 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019343 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008177 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009901 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007236 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005924 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007093 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019343 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008177 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005924 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006586 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006586 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020685 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009886 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010481 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009617 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011766 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005474 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006065 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008581 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005886 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023052 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009308 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020685 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010481 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008581 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005886 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009617 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009886 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023052 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009308 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011766 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005474 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.004878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1025 %
Double Excitation Contribution (+/-): 0.7542 % / 97.1432 %
||T1||/||T2|| : 0.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.102379 |
| 3 2 | 1 1 | 10 | | -0.102379 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.423752 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.829892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.029000
Printed all double excitations greater than 0.197886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1545 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5907 %
||T1||/||T2|| : 7.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699574 |
| 3 2 | 1 1 | 10 | | 0.699574 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.030116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027170
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= 0.824370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815282 22.184948
2 0.824607 22.438694
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= 0.824607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815282 22.184940
2 0.824600 22.438506
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.501319170808969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5131 %
Double Excitation Contribution (+/-): 0.2296 % / 1.2573 %
||T1||/||T2|| : 8.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700490 |
| 3 2 | 1 1 | 10 | | 0.700490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005758 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005758 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007133 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006293 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005135 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008987 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005659 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005386 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011977 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006920 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017763 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007364 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005135 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008987 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005659 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006293 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007133 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009406 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009877 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009406 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014343 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021875 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005104 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005386 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011977 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017763 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006920 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007364 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014343 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.021875 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005104 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007265 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014745 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011674 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014109 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004895 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004927 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006478 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018902 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005464 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010217 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015578 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005226 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006689 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006361 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005300 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005703 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005728 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018448 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005111 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006772 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005062 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005300 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005703 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005728 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007265 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014745 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011674 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014109 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004895 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004927 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006478 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018448 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005062 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018902 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010217 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015578 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005226 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006689 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006361 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005111 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005464 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006772 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009901 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007237 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007091 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019337 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008175 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009901 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007237 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005923 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007091 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019337 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008175 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005923 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006585 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006585 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020680 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009886 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010480 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009618 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011768 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005473 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006064 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008582 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005886 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023049 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009307 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020680 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010480 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008582 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005886 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009618 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009886 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023049 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009307 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011768 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005473 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.004878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1953 %
Double Excitation Contribution (+/-): 0.7537 % / 97.0510 %
||T1||/||T2|| : 0.1498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.104614 |
| 3 2 | 1 1 | 10 | | -0.104614 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.423732 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.829382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.029633
Printed all double excitations greater than 0.197793
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.815282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815293 22.185244
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.510626402379813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5131 %
Double Excitation Contribution (+/-): 0.2296 % / 1.2573 %
||T1||/||T2|| : 8.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700490 |
| 3 2 | 1 1 | 10 | | 0.700490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005758 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005758 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007133 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006293 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005135 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008987 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005659 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005386 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011977 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006920 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017763 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007364 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005135 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008987 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005659 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006293 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007133 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.009406 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.009877 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.009406 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014343 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021875 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005104 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005386 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011977 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017763 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006920 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007364 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014343 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.021875 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005104 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007265 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014745 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011674 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014109 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004895 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004927 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006478 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018902 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005464 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010217 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015578 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005226 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.006689 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006361 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005300 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005703 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005728 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018448 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005111 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006772 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005062 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005300 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005703 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005728 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007265 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014745 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011674 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014109 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.004895 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004927 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006478 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018448 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005062 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018902 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010217 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015578 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005226 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.006689 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006361 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005111 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005464 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006772 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.009901 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007237 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.007091 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019337 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008175 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.009901 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.007237 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005923 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.007091 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019337 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008175 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005923 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006585 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006585 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.020680 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009886 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.010480 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.009618 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.011768 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005473 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.006064 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.008582 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005886 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.023049 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009307 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.020680 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.010480 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.008582 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005886 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.009618 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.009886 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.023049 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009307 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.011768 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005473 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.004878
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.725508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5054331057 13.7535344307
2 0.6559807069 17.8501430485
3 0.7206033459 19.6086145080
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.820486025948114
@@ 5 2 -108.669938424761781
@@ 5 3 -108.605315785721970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0285 %
Double Excitation Contribution : 3.9715 %
||T1||/||T2|| : 4.9172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.679177 |
| 7 3 | 1 1 | 51 | | 0.679177 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073868 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0409 %
Double Excitation Contribution : 4.9591 %
||T1||/||T2|| : 4.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.443451 |
| 5 1 | 1 3 | 29 | | 0.253242 |
| 6 2 | 1 1 | 43 | | 0.577746 |
| 7 3 | 1 1 | 51 | | 0.577746 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047553 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063266 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194978
Printed all double excitations greater than 0.044538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6043 %
Double Excitation Contribution : 7.3957 %
||T1||/||T2|| : 3.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.905643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.060942 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.076635 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.070603 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.094397 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.094397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054390
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= 0.720603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505451 13.754022
2 0.656001 17.850699
3 0.720604 19.608628
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.605315301196072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0293 %
Double Excitation Contribution : 3.9707 %
||T1||/||T2|| : 4.9178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.679180 |
| 7 3 | 1 1 | 51 | | 0.679180 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073853 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0409 %
Double Excitation Contribution : 4.9591 %
||T1||/||T2|| : 4.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.443438 |
| 5 1 | 1 3 | 29 | | 0.253309 |
| 6 2 | 1 1 | 43 | | 0.577736 |
| 7 3 | 1 1 | 51 | | 0.577736 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047551 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063266 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194978
Printed all double excitations greater than 0.044538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6043 %
Double Excitation Contribution : 7.3957 %
||T1||/||T2|| : 3.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.905619 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.060940 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.076633 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.070601 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.094397 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.094397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.192462
Printed all double excitations greater than 0.054390
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= 0.656001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505678 13.760192
2 0.656297 17.858748
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= 0.656297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505677 13.760166
2 0.656296 17.858716
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.669623374860166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0433 %
Double Excitation Contribution : 3.9567 %
||T1||/||T2|| : 4.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.679224 |
| 7 3 | 1 1 | 51 | | 0.679224 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073524 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0577 %
Double Excitation Contribution : 4.9423 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.444621 |
| 5 1 | 1 3 | 29 | | 0.254095 |
| 6 2 | 1 1 | 43 | | 0.577179 |
| 7 3 | 1 1 | 51 | | 0.577179 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047496 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062887 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506172 13.773637
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506170 13.773598
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.819748706883118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0740 %
Double Excitation Contribution : 3.9260 %
||T1||/||T2|| : 4.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.679318 |
| 7 3 | 1 1 | 51 | | 0.679318 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072801 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039628
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.674904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4148957052 11.2898864410
2 0.4572858022 12.4433796571
3 0.6715475789 18.2737391847
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.911023426424663
@@ 5 2 -108.868633329423915
@@ 5 3 -108.654371552712888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3576 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4857 %
||T1||/||T2|| : 12.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.676107 |
| 7 3 | 1 1 | 51 | | 0.676107 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003491 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003793 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003793 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003491 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009830 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003317 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004564 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006297 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003582 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004036 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004108 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005698 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003978 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012892 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003265 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003997 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007423 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003455 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004665 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003297 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003213 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004036 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004564 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003997 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007423 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004108 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005698 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003978 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003455 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004665 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003297 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009830 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007393 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004106 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004320 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003516 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009927 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003317 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003503 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012892 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003265 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003213 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006297 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003582 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003864 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003864 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010542 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003396 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010542 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003396 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003790 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003790 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009025 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005741 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004902 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004449 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004144 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003447 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003475 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003923 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005205 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009025 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004825 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003996 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008959 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003377 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005019 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003220 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004806 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009438 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003822 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010881 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003774 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007727 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003996 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005445 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010881 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003774 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010542 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003396 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010542 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003396 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003790 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003790 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005741 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004902 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004449 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004144 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003447 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003475 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003923 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009025 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005205 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009025 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010881 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003774 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004825 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007727 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010881 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003996 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003996 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008959 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003377 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005019 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003220 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004806 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009438 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003822 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003774 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005445 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004036 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004036 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009927 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007393 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004106 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004320 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003516 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3254 %
Double Excitation Contribution (+/-): 0.1212 % / 0.5535 %
||T1||/||T2|| : 12.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.682385 |
| 7 3 | 1 1 | 51 | | 0.682385 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003884 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003884 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012810 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004422 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004384 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005429 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010061 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005086 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005082 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005796 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003953 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003461 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003966 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003331 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004393 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007066 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004301 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013039 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004152 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006913 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003846 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004340 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003405 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004477 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003473 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003966 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003331 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004384 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005429 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004152 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006913 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003461 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004393 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007066 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004301 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003846 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004340 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003405 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007487 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010061 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003391 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005086 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005082 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004477 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003473 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004223 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012810 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003687 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004422 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013039 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005796 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003953 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004180 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004180 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003376 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010749 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003588 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005376 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003298 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003784 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005534 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005058 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004649 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004269 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003488 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003599 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003860 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005299 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008965 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004776 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006308 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003645 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003967 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003578 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009619 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003605 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005221 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004808 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009682 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003851 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010687 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003684 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003931 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005356 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003376 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005376 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003298 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010749 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003588 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003784 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005534 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005058 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004649 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004269 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003488 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003599 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003860 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005299 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008965 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003931 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004776 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006308 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003645 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010687 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003967 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003578 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009619 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003605 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005221 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004808 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009682 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003851 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003684 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005356 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004609 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006214 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003552 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005752 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004475 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004950 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004089 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006970 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003575 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004609 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006214 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003552 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005752 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007487 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004475 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004223 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003687 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003575 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003391 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004950 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004089 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5236 %
Double Excitation Contribution (+/-): 0.2732 % / 1.2031 %
||T1||/||T2|| : 8.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.386793 |
| 1 5 | 2 2 | 73 | | -0.239045 |
| 5 1 | 1 3 | 29 | | 0.865622 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034601 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034601 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026237 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024301
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= 0.671548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414899 11.289986
2 0.457291 12.443533
3 0.671545 18.273676
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.654373856818793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3576 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4857 %
||T1||/||T2|| : 12.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.676107 |
| 7 3 | 1 1 | 51 | | 0.676107 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003492 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003793 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003793 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003492 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009830 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003317 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004564 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006297 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003582 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004036 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004108 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005698 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003978 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012892 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003265 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003997 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007423 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003455 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004665 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003297 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003213 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004036 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004564 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003997 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007423 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004108 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005698 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003978 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003455 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004665 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003297 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009830 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007393 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004106 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004320 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003516 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009927 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003317 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003503 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012892 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003265 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003213 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006297 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003582 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003864 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003864 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010542 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003396 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010542 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003396 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003790 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003790 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009024 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005741 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004902 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004449 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004144 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003447 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003475 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003923 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005205 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009024 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004825 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003996 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008959 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003377 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005019 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003220 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004806 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009438 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003822 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010881 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003774 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007727 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003996 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005445 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010881 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003774 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010542 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003396 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010542 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003396 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003790 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003790 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005741 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004902 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004449 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004144 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003447 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003475 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003923 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009024 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005205 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009024 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010881 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003774 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004825 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007727 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010881 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003996 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003996 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008959 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003377 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005019 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003220 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004806 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009438 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003822 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003774 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005445 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004036 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004036 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009927 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007393 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004106 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004320 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003516 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3254 %
Double Excitation Contribution (+/-): 0.1212 % / 0.5535 %
||T1||/||T2|| : 12.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.682385 |
| 7 3 | 1 1 | 51 | | 0.682385 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003884 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003884 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012810 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004422 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004384 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005429 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010061 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005086 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005082 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005796 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003953 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003461 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003966 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003331 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004393 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007066 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004301 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013039 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004152 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006913 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003846 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004340 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003405 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004477 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003473 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003966 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003331 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004384 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005429 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004152 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006913 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003461 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004393 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007066 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004301 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003846 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004340 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003405 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007487 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010061 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003391 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005086 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005082 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004477 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003473 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004223 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012810 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003687 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004422 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013039 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005796 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003953 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004180 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004180 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003376 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010749 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003588 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005376 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003298 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003784 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005534 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005058 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004649 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004269 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003488 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003599 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003860 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005299 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008965 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004776 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006308 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003645 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003967 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003578 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009619 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003605 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005221 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004808 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009682 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003851 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010687 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003684 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003931 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005356 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003376 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005376 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003298 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010749 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003588 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003784 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005534 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005058 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004649 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004269 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003488 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003599 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003860 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005299 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008965 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003931 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004776 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006308 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003645 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010687 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003967 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003578 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009619 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003605 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005221 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004808 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009682 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003851 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003684 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005356 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004609 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006214 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003552 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005752 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004475 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004950 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004089 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006970 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003575 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004609 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006214 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003552 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005752 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007487 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004475 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004223 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003687 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003575 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003391 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004950 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004089 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5236 %
Double Excitation Contribution (+/-): 0.2732 % / 1.2031 %
||T1||/||T2|| : 8.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.386793 |
| 1 5 | 2 2 | 73 | | -0.239045 |
| 5 1 | 1 3 | 29 | | 0.865622 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034601 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034601 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026237 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024301
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= 0.457291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415223 11.298785
2 0.457730 12.455477
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= 0.457730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415222 11.298774
2 0.457730 12.455459
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.868189429999049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3612 %
Double Excitation Contribution (+/-): 0.1559 % / 0.4829 %
||T1||/||T2|| : 12.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.676056 |
| 7 3 | 1 1 | 51 | | 0.676056 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003488 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003787 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003787 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003488 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009752 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003305 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004550 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006277 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003572 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004027 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004051 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005637 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003965 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012807 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003253 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003970 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007386 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003437 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004647 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003292 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003213 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004027 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004550 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003970 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007386 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004051 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005637 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003965 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003437 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004647 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003292 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009752 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007360 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004101 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004312 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003511 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009919 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003305 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003510 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012807 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003253 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003213 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006277 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003572 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003860 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010518 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003395 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010518 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003395 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003786 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003786 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008996 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005714 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004885 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004442 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004138 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003441 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003473 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003918 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005173 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008996 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004822 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003993 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008899 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003358 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004996 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003209 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004783 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009406 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003811 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010860 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003769 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007714 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003993 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005438 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010860 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003769 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010518 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003395 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010518 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003395 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003786 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003786 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005714 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004885 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004442 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004138 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003441 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003473 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003918 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008996 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005173 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008996 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010860 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003769 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004822 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007714 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010860 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003993 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003993 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008899 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003358 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004996 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003209 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004783 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009406 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003811 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003769 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005438 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004027 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004027 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009919 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007360 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004101 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004312 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003511 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3290 %
Double Excitation Contribution (+/-): 0.1203 % / 0.5507 %
||T1||/||T2|| : 12.1665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.682372 |
| 7 3 | 1 1 | 51 | | 0.682372 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003880 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003880 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012813 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004434 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004350 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005412 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010025 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005086 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005076 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005771 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003944 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003459 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003957 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003329 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004332 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007003 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004291 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012948 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004127 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006880 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003828 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004318 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003402 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004472 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003468 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003957 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003329 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004350 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005412 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004127 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006880 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003459 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004332 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007003 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004291 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003828 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004318 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003402 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007408 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010025 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003389 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005086 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005076 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004472 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003468 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004203 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012813 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003675 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004434 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012948 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005771 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003944 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004180 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004180 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003376 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010724 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003587 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005365 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003298 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003779 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005510 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005042 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004642 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004264 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003483 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003598 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003856 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005269 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008933 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004774 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006300 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003639 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003964 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003534 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009560 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003588 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005201 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004785 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009650 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003840 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010660 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003677 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003927 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005348 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003376 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005365 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003298 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010724 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003587 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003779 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005510 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005042 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004642 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004264 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003483 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003598 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003856 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005269 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008933 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003927 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004774 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006300 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003639 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010660 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003964 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003534 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009560 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003588 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005201 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004785 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009650 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003840 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003677 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005348 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004600 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006200 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003541 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005729 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004452 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004949 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004077 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006953 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003562 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004600 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006200 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003541 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005729 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007408 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004452 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004203 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003675 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003562 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003389 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004949 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004077 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.003277
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415284 11.300444
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.910635455676072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3618 %
Double Excitation Contribution (+/-): 0.1557 % / 0.4825 %
||T1||/||T2|| : 12.4779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.676058 |
| 7 3 | 1 1 | 51 | | 0.676058 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003487 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003786 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003786 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003487 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009738 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003303 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004549 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006271 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003570 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004025 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004043 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005628 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003964 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012794 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003251 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003966 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007380 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003431 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004640 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003292 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003215 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004025 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004549 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003966 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007380 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004043 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.005628 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003964 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003431 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004640 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003292 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009738 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.007348 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004100 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004310 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003509 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009916 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003303 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003512 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012794 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003251 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003215 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006271 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003570 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003857 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004574 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003857 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004574 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003267 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010514 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003395 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010514 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003395 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003785 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003785 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008992 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005710 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004883 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004441 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004136 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003440 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003473 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003917 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005169 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008992 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004821 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003993 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008893 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003354 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004995 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003208 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004779 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009403 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003809 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010856 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003768 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007710 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003993 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005437 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010856 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003768 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003267 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010514 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003395 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010514 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003395 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003785 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003785 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005710 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004883 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004441 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004136 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003440 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003473 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003917 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008992 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005169 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008992 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010856 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003768 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004821 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007710 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010856 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003993 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003993 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008893 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003354 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004995 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003208 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004779 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009403 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003809 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003768 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005437 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004025 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004025 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009916 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.007348 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004100 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004310 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003509 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003195
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4344406590 11.8217316886
2 0.8183557501 22.2685927377
3 0.8251584962 22.4537048745
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.891478472608370
@@ 6 2 -108.507563381466213
@@ 6 3 -108.500760635403424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0366 %
Double Excitation Contribution : 6.9634 %
||T1||/||T2|| : 3.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944392 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151151 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097367 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054807 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6550 %
Double Excitation Contribution : 6.3450 %
||T1||/||T2|| : 3.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.942062 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059679 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059832 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055494 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077429 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.062658 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.067496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1434 %
Double Excitation Contribution : 8.8566 %
||T1||/||T2|| : 3.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.922553 |
| 5 2 | 1 1 | 25 | | 0.196374 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.107034 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.115699 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072888 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061683 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.063153 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.068301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190938
Printed all double excitations greater than 0.059520
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= 0.825158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434442 11.821766
2 0.818362 22.268754
3 0.825159 22.453728
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.500759784410803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0366 %
Double Excitation Contribution : 6.9634 %
||T1||/||T2|| : 3.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944393 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151151 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097367 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054807 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6548 %
Double Excitation Contribution : 6.3452 %
||T1||/||T2|| : 3.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.942043 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059680 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059830 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055493 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077427 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.062659 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.067495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1435 %
Double Excitation Contribution : 8.8565 %
||T1||/||T2|| : 3.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.922546 |
| 5 2 | 1 1 | 25 | | 0.196407 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.107033 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.115698 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072887 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061682 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.063153 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.068301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190938
Printed all double excitations greater than 0.059520
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= 0.818362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434451 11.822019
2 0.818385 22.269397
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.507533816399928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0404 %
Double Excitation Contribution : 6.9596 %
||T1||/||T2|| : 3.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944413 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.151105 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097327 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054797 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.054697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6588 %
Double Excitation Contribution : 6.3412 %
||T1||/||T2|| : 3.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.942060 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059655 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059802 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055464 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077398 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.062627 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.067465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050364
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434815 11.831911
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434815 11.831906
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.891104569385419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2133 %
Double Excitation Contribution : 6.7867 %
||T1||/||T2|| : 3.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.945338 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.148676 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.095567 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054295 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.053823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052102
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.824725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3813334583 10.3766112458
2 0.8001943608 21.7743961933
3 0.8197107818 22.3054650255
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.944585673317576
@@ 6 2 -108.525724770853500
@@ 6 3 -108.506208349781730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5474 %
Double Excitation Contribution (+/-): 0.2780 % / 1.1745 %
||T1||/||T2|| : 8.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.966339 |
| 6 1 | 2 3 | 18 | | -0.216288 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029946 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054047 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024320 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029891 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2292 %
Double Excitation Contribution (+/-): 0.2995 % / 1.4712 %
||T1||/||T2|| : 7.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.603278 |
| 5 2 | 1 1 | 25 | | 0.748331 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.036776 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.032993 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2954 %
Double Excitation Contribution (+/-): 0.3061 % / 2.3985 %
||T1||/||T2|| : 5.9978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.736883 |
| 5 2 | 1 1 | 25 | | 0.637233 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040111 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.040719 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.046142 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.042646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
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= 0.819711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381331 10.376545
2 0.800193 21.774360
3 0.819705 22.305316
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.506213841359056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5474 %
Double Excitation Contribution (+/-): 0.2780 % / 1.1745 %
||T1||/||T2|| : 8.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.966339 |
| 6 1 | 2 3 | 18 | | -0.216286 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029946 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054047 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024321 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029891 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2290 %
Double Excitation Contribution (+/-): 0.2995 % / 1.4715 %
||T1||/||T2|| : 7.4475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.603520 |
| 5 2 | 1 1 | 25 | | 0.748125 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.036789 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.033008 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2956 %
Double Excitation Contribution (+/-): 0.3061 % / 2.3983 %
||T1||/||T2|| : 5.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.736681 |
| 5 2 | 1 1 | 25 | | 0.637479 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040111 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | -0.040707 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.046130 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.042639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032890
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= 0.800193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381359 10.377295
2 0.800239 21.775612
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.525680086666569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5492 %
Double Excitation Contribution (+/-): 0.2776 % / 1.1732 %
||T1||/||T2|| : 8.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.966351 |
| 6 1 | 2 3 | 18 | | -0.216280 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029922 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.054003 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024311 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029857 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2321 %
Double Excitation Contribution (+/-): 0.2989 % / 1.4690 %
||T1||/||T2|| : 7.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.603576 |
| 5 2 | 1 1 | 25 | | 0.748113 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.036753 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.032972 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026593
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381815 10.389726
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381816 10.389729
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.944103591516097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5823 %
Double Excitation Contribution (+/-): 0.2719 % / 1.1458 %
||T1||/||T2|| : 8.3388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.966568 |
| 6 1 | 2 3 | 18 | | -0.216084 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029490 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.053048 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024065 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029292 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.023977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023814
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4344406590 11.8217316886
2 0.8183557501 22.2685927377
3 0.8251584962 22.4537048745
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.891478472608384
@@ 7 2 -108.507563381466227
@@ 7 3 -108.500760635403438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0366 %
Double Excitation Contribution : 6.9634 %
||T1||/||T2|| : 3.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944392 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097367 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151151 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054807 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6550 %
Double Excitation Contribution : 6.3450 %
||T1||/||T2|| : 3.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.942062 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059679 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.062658 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.067496 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055494 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059832 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1434 %
Double Excitation Contribution : 8.8566 %
||T1||/||T2|| : 3.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.922553 |
| 5 3 | 1 1 | 28 | | 0.196374 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.115699 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.107034 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072888 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061683 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.068301 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.063153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190938
Printed all double excitations greater than 0.059520
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= 0.825158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434442 11.821766
2 0.818362 22.268754
3 0.825159 22.453728
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.500759784410818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0366 %
Double Excitation Contribution : 6.9634 %
||T1||/||T2|| : 3.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944393 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097367 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151151 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054807 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6548 %
Double Excitation Contribution : 6.3452 %
||T1||/||T2|| : 3.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.942043 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059680 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.062659 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.067495 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055493 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059830 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1435 %
Double Excitation Contribution : 8.8565 %
||T1||/||T2|| : 3.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.922546 |
| 5 3 | 1 1 | 28 | | 0.196407 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.115698 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.107033 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.072887 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061682 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.068301 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.063153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190938
Printed all double excitations greater than 0.059520
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= 0.818362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434451 11.822019
2 0.818385 22.269397
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.507533816399942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0404 %
Double Excitation Contribution : 6.9596 %
||T1||/||T2|| : 3.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944413 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097327 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.151105 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054797 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.054697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6588 %
Double Excitation Contribution : 6.3412 %
||T1||/||T2|| : 3.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.942060 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059655 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.062627 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.067465 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055464 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059802 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050364
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434815 11.831911
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434815 11.831906
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.891104569385419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2133 %
Double Excitation Contribution : 6.7867 %
||T1||/||T2|| : 3.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.945338 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.095567 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.148676 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054295 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.053823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052102
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.824725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3813334583 10.3766112458
2 0.8001943608 21.7743961933
3 0.8197107818 22.3054650255
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.944585673317576
@@ 7 2 -108.525724770853515
@@ 7 3 -108.506208349781730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5474 %
Double Excitation Contribution (+/-): 0.2780 % / 1.1745 %
||T1||/||T2|| : 8.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.966339 |
| 7 1 | 2 3 | 18 | | -0.216288 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029891 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054047 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029946 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024320 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2292 %
Double Excitation Contribution (+/-): 0.2995 % / 1.4712 %
||T1||/||T2|| : 7.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.603278 |
| 5 3 | 1 1 | 28 | | 0.748331 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.032993 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.036776 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2954 %
Double Excitation Contribution (+/-): 0.3061 % / 2.3985 %
||T1||/||T2|| : 5.9978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.736883 |
| 5 3 | 1 1 | 28 | | 0.637233 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040111 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.046142 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.040719 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.042646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
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= 0.819711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381331 10.376545
2 0.800193 21.774360
3 0.819705 22.305316
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.506213841359070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5474 %
Double Excitation Contribution (+/-): 0.2780 % / 1.1745 %
||T1||/||T2|| : 8.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.966339 |
| 7 1 | 2 3 | 18 | | -0.216286 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029891 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054047 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029946 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024321 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2290 %
Double Excitation Contribution (+/-): 0.2995 % / 1.4715 %
||T1||/||T2|| : 7.4475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.603520 |
| 5 3 | 1 1 | 28 | | 0.748125 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.033008 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.036789 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2956 %
Double Excitation Contribution (+/-): 0.3061 % / 2.3983 %
||T1||/||T2|| : 5.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.736681 |
| 5 3 | 1 1 | 28 | | 0.637479 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040111 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.046130 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | -0.040707 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.042639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032890
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= 0.800193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381359 10.377295
2 0.800239 21.775612
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.525680086666569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5492 %
Double Excitation Contribution (+/-): 0.2776 % / 1.1732 %
||T1||/||T2|| : 8.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.966351 |
| 7 1 | 2 3 | 18 | | -0.216280 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029857 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.054003 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029922 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024311 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2321 %
Double Excitation Contribution (+/-): 0.2989 % / 1.4690 %
||T1||/||T2|| : 7.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.603576 |
| 5 3 | 1 1 | 28 | | 0.748113 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.032972 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.036753 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026593
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381815 10.389726
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381816 10.389729
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.944103591516097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5823 %
Double Excitation Contribution (+/-): 0.2719 % / 1.1458 %
||T1||/||T2|| : 8.3388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.966568 |
| 7 1 | 2 3 | 18 | | -0.216084 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029292 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.053048 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029490 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024065 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.023977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023814
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.043008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4925331348 13.4025083662
2 0.5041433413 13.7184381558
3 1.0325885200 28.0981629487
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.833385996850737
@@ 8 2 -108.821775790356341
@@ 8 3 -108.293330611606578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4111 %
Double Excitation Contribution : 2.5889 %
||T1||/||T2|| : 6.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.681045 |
| 7 2 | 1 1 | 10 | | 0.681045 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007598 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008693 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009903 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007598 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012121 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011625 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012357 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013170 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009672 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020842 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009672 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013930 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012060 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007629 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012121 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011625 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020842 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009672 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012357 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013170 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009672 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013930 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008693 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009903 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012060 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007629 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008067 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008067 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006720 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021136 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007108 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021136 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007108 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006938 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006938 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.007061 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010777 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010370 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009433 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008477 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007142 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007311 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007507 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018143 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.018143 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012489 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012489 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008043 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022021 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007500 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008043 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011470 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022021 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007500 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006720 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021136 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007108 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021136 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007108 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006938 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006938 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018143 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.007061 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010777 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010370 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009433 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008477 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007142 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007311 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007507 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.018143 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012489 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012489 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022021 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008043 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022021 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007500 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008043 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007500 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011470 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012121 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010680 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010170 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009672 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008780 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006876 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006558 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015814 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011624 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008876 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012894 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011709 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007693 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006868 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.018499 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010230 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011083 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013930 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016261 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017842 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009672 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013880 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015814 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011625 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008876 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010680 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010170 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009672 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012121 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.018499 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017842 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009672 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006876 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011709 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007693 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016261 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012894 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006868 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010230 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011083 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013930 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013880 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008780 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.006436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9457 %
Double Excitation Contribution : 4.0543 %
||T1||/||T2|| : 4.8647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678919 |
| 7 2 | 1 1 | 10 | | 0.678919 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075861 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5926 %
Double Excitation Contribution : 11.4074 %
||T1||/||T2|| : 2.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.651618 |
| 7 2 | 2 1 | 11 | | 0.652042 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.077215 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.077252 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.072423 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.072464 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.087097 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.078173 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.072885 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.078117 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.087054 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.072842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.188247
Printed all double excitations greater than 0.067550
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= 1.032589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492566 13.403409
2 0.504192 13.719750
3 1.032636 28.099467
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.293282687289633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4111 %
Double Excitation Contribution : 2.5889 %
||T1||/||T2|| : 6.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.681045 |
| 7 2 | 1 1 | 10 | | 0.681045 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007598 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008693 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009903 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007598 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012121 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011625 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012357 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013170 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009672 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020842 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009672 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013930 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012060 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007629 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012121 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011625 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020842 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009672 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012357 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013170 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009672 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013930 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008693 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009903 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012060 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007629 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008067 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008067 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006720 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021136 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007108 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021136 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007108 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006938 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006938 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.007061 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010777 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010370 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009433 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008477 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007142 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007311 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007507 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018143 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.018143 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012489 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012489 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008043 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022021 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007500 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008043 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011470 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022021 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007500 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006720 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021136 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007108 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021136 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007108 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006938 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006938 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018143 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.007061 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010777 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010370 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009433 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008477 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007142 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007311 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007507 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.018143 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012489 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012489 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022021 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008043 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022021 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007500 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008043 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007500 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011470 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012121 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010680 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010170 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009672 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008780 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006876 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006558 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015814 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011624 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008876 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012894 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011709 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007693 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006868 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.018499 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010230 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011083 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013930 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016261 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017842 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009672 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013880 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015814 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011625 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008876 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010680 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010170 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009672 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012121 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.018499 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017842 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009672 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006876 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011709 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007693 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016261 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012894 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006868 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010230 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011083 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013930 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013880 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008780 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.006436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9484 %
Double Excitation Contribution : 4.0516 %
||T1||/||T2|| : 4.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678928 |
| 7 2 | 1 1 | 10 | | 0.678928 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075801 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6086 %
Double Excitation Contribution : 11.3914 %
||T1||/||T2|| : 2.7890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.651678 |
| 7 2 | 2 1 | 11 | | 0.652097 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.077168 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.077205 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.072344 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.072384 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.087020 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.078069 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.072825 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.078016 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.086978 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.072782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188264
Printed all double excitations greater than 0.067502
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= 0.504192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494126 13.445857
2 0.506177 13.773771
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= 0.506177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494122 13.445733
2 0.506171 13.773613
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.819748147893890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4393 %
Double Excitation Contribution : 2.5607 %
||T1||/||T2|| : 6.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.681083 |
| 7 2 | 1 1 | 10 | | 0.681083 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007584 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008666 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009907 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007584 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012058 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011522 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012349 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013217 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009667 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020815 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009667 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013859 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012013 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007660 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012058 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011522 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020815 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009667 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012349 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013217 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009667 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013859 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008666 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009907 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012013 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007660 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008069 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008069 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006724 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021030 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007107 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021030 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007107 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006930 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006930 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.006888 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010656 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010282 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009382 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008446 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007120 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007306 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007480 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017997 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017997 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012455 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012455 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008033 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021913 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007479 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008033 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011428 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021913 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007479 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006724 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021030 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007107 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021030 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007107 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006930 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006930 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017997 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.006888 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010656 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010282 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009382 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008446 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007120 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007306 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007480 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017997 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012455 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012455 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021913 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008033 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021913 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007479 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008033 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007479 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011428 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012058 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010212 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010273 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009667 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008660 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006863 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006540 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015364 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011522 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008813 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012729 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011574 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007638 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006860 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.017989 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009958 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010972 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013859 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016077 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017871 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009667 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013675 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015364 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011522 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008813 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010212 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010273 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009667 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012058 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.017989 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017871 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009667 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006863 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011574 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007638 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016077 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012729 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006860 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009958 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010972 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013859 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013675 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008660 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0743 %
Double Excitation Contribution : 3.9257 %
||T1||/||T2|| : 4.9470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.679320 |
| 7 2 | 1 1 | 10 | | 0.679320 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072793 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039627
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494149 13.446483
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.831769960413482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4393 %
Double Excitation Contribution : 2.5607 %
||T1||/||T2|| : 6.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.681083 |
| 7 2 | 1 1 | 10 | | 0.681083 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007584 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.008666 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009907 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007584 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012058 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011522 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.012349 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013217 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009667 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020815 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009667 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013859 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012013 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007660 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012058 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011522 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020815 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009667 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.012349 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013217 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009667 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013859 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.008666 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009907 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012013 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007660 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008069 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008069 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006724 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021030 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007107 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021030 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007107 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006930 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.006930 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.006888 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010656 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010282 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009382 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008446 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007120 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007306 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007480 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017997 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017997 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012455 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012455 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008033 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021913 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007479 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008033 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011428 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021913 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007479 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006724 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021030 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007107 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021030 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007107 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.006930 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006930 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017997 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.006888 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010656 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010282 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009382 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008446 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007120 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007306 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007480 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017997 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012455 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012455 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021913 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008033 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021913 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007479 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008033 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007479 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011428 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012058 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010212 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010273 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009667 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008660 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006863 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006540 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.015364 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011522 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.008813 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012729 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011574 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.007638 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006860 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.017989 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009958 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010972 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013859 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016077 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017871 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009667 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013675 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.015364 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011522 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.008813 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010212 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010273 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009667 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012058 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.017989 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017871 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009667 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006863 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011574 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.007638 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016077 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012729 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006860 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009958 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010972 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013859 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013675 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008660 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.006401
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.977060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4565675360 12.4238346409
2 0.4857273752 13.2173142283
3 0.8749722957 23.8092073110
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.869351595577413
@@ 8 2 -108.840191756398099
@@ 8 3 -108.450946835925123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3197 %
Double Excitation Contribution (+/-): 0.1225 % / 0.5578 %
||T1||/||T2|| : 12.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682417 |
| 7 2 | 1 1 | 10 | | 0.682417 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003890 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005823 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004562 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003890 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003979 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003648 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006188 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006720 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008206 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003688 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003979 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007608 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006720 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004254 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008206 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003708 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003648 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006188 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005823 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003393 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004562 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003688 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004180 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004180 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010788 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003589 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005394 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003790 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005569 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005083 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004660 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004278 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003496 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003601 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003868 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009013 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005343 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003643 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009708 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003637 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005250 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004780 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003938 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006321 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004844 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009728 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003867 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004105 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003654 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003972 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005368 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010727 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003693 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005394 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010788 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003589 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003790 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009013 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005569 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005083 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004660 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004278 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003496 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003601 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003868 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005343 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004780 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006321 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003654 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003938 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004105 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010727 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003693 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003972 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003643 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009708 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003637 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005250 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004844 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009728 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003867 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005368 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004624 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006236 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003335 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.005027 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004853 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004952 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003880 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004376 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003409 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003308 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004488 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007176 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003569 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005784 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004315 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003660 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005839 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003966 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003463 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010966 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004442 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005454 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006994 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007896 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006357 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004200 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006968 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004488 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007176 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003569 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005784 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004315 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007608 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.005027 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004254 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004853 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003708 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004952 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004624 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006236 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003335 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010966 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006357 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003409 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005839 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003966 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007896 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003393 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003660 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003463 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004442 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005454 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006994 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004200 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006968 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003880 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004376 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.1522 % / 1.0528 %
||T1||/||T2|| : 9.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685406 |
| 7 2 | 1 1 | 10 | | -0.685406 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038909 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2444 %
Double Excitation Contribution (+/-): 0.7540 % / 96.0016 %
||T1||/||T2|| : 0.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.130298 |
| 8 1 | 1 3 | 7 | | -0.118747 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.660501 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.660501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.036024
Printed all double excitations greater than 0.196729
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= 0.874972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456825 12.430839
2 0.486149 13.228785
3 0.877624 23.881351
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= 0.877624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456820 12.430701
2 0.486142 13.228586
3 0.877560 23.879621
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.448359177753460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3217 %
Double Excitation Contribution (+/-): 0.1220 % / 0.5563 %
||T1||/||T2|| : 12.1011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682408 |
| 7 2 | 1 1 | 10 | | 0.682408 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003888 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005814 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004562 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003888 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003974 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003646 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006192 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006707 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008203 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003691 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003974 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007562 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006707 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004242 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008203 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003701 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003646 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006192 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005814 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003391 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004562 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003691 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004181 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004181 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010773 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003588 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005388 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003298 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003787 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005554 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005074 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004656 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004276 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003494 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003600 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003865 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008993 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005328 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003615 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009675 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003628 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005240 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004779 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003935 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006317 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004830 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009709 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003861 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004098 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003651 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003970 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005364 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010711 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003689 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005388 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003298 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010773 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003588 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003787 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008993 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005554 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005074 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004656 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004276 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003494 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003600 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003865 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005328 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004779 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006317 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003651 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003935 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004098 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010711 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003689 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003970 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003615 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009675 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003628 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005240 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004830 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009709 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003861 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005364 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004619 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006228 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003334 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004988 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004858 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004951 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003869 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004362 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003407 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003306 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004452 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007141 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003561 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005770 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004311 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003649 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005823 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003961 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003462 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010914 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004424 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005444 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006984 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007876 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006360 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004187 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006951 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004452 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007141 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003561 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005770 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004311 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007562 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004988 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004242 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004858 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003701 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004951 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004619 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006228 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003334 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010914 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006360 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003407 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005823 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003961 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007876 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003391 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003649 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003462 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004424 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005444 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006984 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004187 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006951 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003869 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004362 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8038 %
Double Excitation Contribution (+/-): 0.1516 % / 1.0446 %
||T1||/||T2|| : 9.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685424 |
| 7 2 | 1 1 | 10 | | -0.685424 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038552 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2933 %
Double Excitation Contribution (+/-): 0.7502 % / 95.9565 %
||T1||/||T2|| : 0.1845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.131636 |
| 8 1 | 1 3 | 7 | | -0.119284 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.660247 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.660247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.036295
Printed all double excitations greater than 0.196679
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= 0.486142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457676 12.453991
2 0.487515 13.265963
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= 0.487515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457674 12.453935
2 0.487512 13.265885
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.838406814860733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3285 %
Double Excitation Contribution (+/-): 0.1204 % / 0.5510 %
||T1||/||T2|| : 12.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682372 |
| 7 2 | 1 1 | 10 | | 0.682372 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003880 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005787 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004559 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003880 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003958 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003647 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006200 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006671 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008188 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003698 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003958 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007419 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006671 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004206 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008188 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003676 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003647 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006200 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005787 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003388 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004559 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003698 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004179 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004179 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010727 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003587 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005366 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003298 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003780 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005513 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005044 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004644 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004264 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003484 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003598 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003856 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008935 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005272 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003540 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009565 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003592 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005202 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004774 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003927 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006302 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004789 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009653 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003841 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004079 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003640 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003965 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005349 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010663 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003678 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005366 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003298 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010727 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003587 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003780 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008935 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005513 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005044 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004644 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004264 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003484 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003598 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003856 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005272 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004774 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006302 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003640 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003927 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004079 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010663 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003678 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003965 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003540 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009565 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003592 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005202 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004789 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009653 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003841 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005349 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004601 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006202 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003329 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004859 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004870 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004949 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003832 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004322 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003402 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003299 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004339 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007011 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003542 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005731 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004292 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003608 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005775 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003944 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003459 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010742 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004355 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005414 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006955 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007809 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006366 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004131 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006884 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004339 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007011 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003542 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005731 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004292 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007419 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004859 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004206 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004870 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003676 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004949 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004601 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006202 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003329 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010742 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006366 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003402 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005775 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003944 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007809 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003388 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003608 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003459 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004355 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005414 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006955 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004131 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006884 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003832 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004322 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8319 %
Double Excitation Contribution (+/-): 0.1496 % / 1.0184 %
||T1||/||T2|| : 9.1985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685478 |
| 7 2 | 1 1 | 10 | | -0.685478 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037416 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021615
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457718 12.455152
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.868200693078165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3285 %
Double Excitation Contribution (+/-): 0.1204 % / 0.5510 %
||T1||/||T2|| : 12.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682372 |
| 7 2 | 1 1 | 10 | | 0.682372 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003880 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005787 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004559 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003880 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003958 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003647 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006200 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006671 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008188 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003698 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003958 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007419 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006671 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004206 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008188 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003676 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003647 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006200 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005787 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003388 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004559 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003698 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004179 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004179 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003376 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010727 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003587 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005366 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003298 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003780 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005513 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005044 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004644 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004264 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003484 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003598 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003856 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008935 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.005272 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003540 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009565 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003592 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005202 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004774 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003927 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.006302 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004789 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009653 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003841 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004079 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003640 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003965 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005349 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010663 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003678 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003376 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005366 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003298 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010727 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003587 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003780 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008935 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005513 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005044 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004644 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004264 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003484 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003598 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003856 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.005272 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004774 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.006302 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003640 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003927 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004079 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010663 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003678 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003965 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003540 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009565 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003592 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005202 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004789 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009653 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003841 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005349 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004601 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006202 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.003329 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004859 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004870 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004949 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003832 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004322 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003402 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003299 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.004339 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.007011 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003542 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005731 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.004292 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003608 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005775 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003944 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003459 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010742 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004355 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005414 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006955 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007809 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006366 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004131 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006884 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.004339 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.007011 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003542 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005731 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.004292 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007419 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004859 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004206 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004870 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003676 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004949 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004601 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006202 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.003329 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010742 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006366 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003402 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005775 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003944 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007809 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003388 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003608 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003459 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004355 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005414 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006955 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004131 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006884 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003832 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004322 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9270792055
Total MP2 energy: -109.3037685231
Total CC2 energy: -109.3073645381
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6984427 | 19.00559 | 153290.454 | 95.29 |
| ^1Ag | 2 | 0.7870533 | 21.41681 | 172738.229 | 96.90 |
| ^1Ag | 3 | 0.8163779 | 22.21477 | 179174.229 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6436813 | 17.51546 | 141271.724 | 98.80 |
| ^3Ag | 2 | 0.7369936 | 20.05462 | 161751.397 | 99.02 |
| ^3Ag | 3 | 0.8077273 | 21.97938 | 177275.658 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5611291 | 15.26910 | 123153.611 | 94.77 |
| ^1B3u | 2 | 0.7518365 | 20.45851 | 165009.044 | 95.73 |
| ^1B3u | 3 | 0.7772611 | 21.15035 | 170589.086 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4620681 | 12.57351 | 101412.215 | 98.86 |
| ^3B3u | 2 | 0.7273666 | 19.79265 | 159638.519 | 98.83 |
| ^3B3u | 3 | 0.7683664 | 20.90831 | 168636.922 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5611291 | 15.26910 | 123153.611 | 94.77 |
| ^1B2u | 2 | 0.7518365 | 20.45851 | 165009.044 | 95.73 |
| ^1B2u | 3 | 0.7772611 | 21.15035 | 170589.086 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4620681 | 12.57351 | 101412.215 | 98.86 |
| ^3B2u | 2 | 0.7273666 | 19.79265 | 159638.519 | 98.83 |
| ^3B2u | 3 | 0.7683664 | 20.90831 | 168636.922 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8460827 | 23.02308 | 185693.689 | 97.24 |
| ^1B1g | 2 | 0.8502185 | 23.13562 | 186601.380 | 97.41 |
| ^1B1g | 3 | 1.2137683 | 33.02832 | 266391.344 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8321400 | 22.64368 | 182633.623 | 99.25 |
| ^3B1g | 2 | 0.8512181 | 23.16282 | 186820.778 | 99.16 |
| ^3B1g | 3 | 1.2021042 | 32.71092 | 263831.377 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5204700 | 14.16271 | 114229.964 | 97.89 |
| ^1B1u | 2 | 0.6700217 | 18.23222 | 147052.770 | 97.02 |
| ^1B1u | 3 | 0.7197407 | 19.58514 | 157964.816 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4263857 | 11.60254 | 93580.835 | 99.53 |
| ^3B1u | 2 | 0.4671295 | 12.71124 | 102523.081 | 99.51 |
| ^3B1u | 3 | 0.6761002 | 18.39762 | 148386.845 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4384227 | 11.93009 | 96222.664 | 95.90 |
| ^1B2g | 2 | 0.8285377 | 22.54566 | 181842.997 | 95.20 |
| ^1B2g | 3 | 0.8339036 | 22.69167 | 183020.686 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3853920 | 10.48705 | 84583.775 | 99.00 |
| ^3B2g | 2 | 0.8081330 | 21.99042 | 177364.683 | 98.83 |
| ^3B2g | 3 | 0.8326774 | 22.65830 | 182751.566 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4384227 | 11.93009 | 96222.664 | 95.90 |
| ^1B3g | 2 | 0.8285377 | 22.54566 | 181842.997 | 95.20 |
| ^1B3g | 3 | 0.8339036 | 22.69167 | 183020.686 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3853920 | 10.48705 | 84583.775 | 99.00 |
| ^3B3g | 2 | 0.8081330 | 21.99042 | 177364.683 | 98.83 |
| ^3B3g | 3 | 0.8326774 | 22.65830 | 182751.566 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5039013 | 13.71185 | 110593.547 | 98.22 |
| ^1Au | 2 | 0.5204700 | 14.16271 | 114229.955 | 97.89 |
| ^1Au | 3 | 1.0581020 | 28.79242 | 232226.547 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4671300 | 12.71125 | 102523.186 | 99.51 |
| ^3Au | 2 | 0.5031776 | 13.69216 | 110434.713 | 99.35 |
| ^3Au | 3 | 1.0430858 | 28.38381 | 228930.876 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6089218328
2 ^1Ag -108.5203112508
3 ^1Ag -108.4909866747
1 ^3Ag -108.6636831944
2 ^3Ag -108.5703709404
3 ^3Ag -108.4996372006
1 ^1B3u -108.7462353938
2 ^1B3u -108.5555280061
3 ^1B3u -108.5301034658
1 ^3B3u -108.8452964822
2 ^3B3u -108.5799979177
3 ^3B3u -108.5389981764
1 ^1B2u -108.7462353938
2 ^1B2u -108.5555280061
3 ^1B2u -108.5301034658
1 ^3B2u -108.8452964822
2 ^3B2u -108.5799979177
3 ^3B2u -108.5389981764
1 ^1B1g -108.4612818289
2 ^1B1g -108.4571460849
3 ^1B1g -108.0935962557
1 ^3B1g -108.4752245152
2 ^3B1g -108.4561464325
3 ^3B1g -108.1052603228
1 ^1B1u -108.7868945200
2 ^1B1u -108.6373428137
3 ^1B1u -108.5876238706
1 ^3B1u -108.8809788756
2 ^3B1u -108.8402350066
3 ^3B1u -108.6312643187
1 ^1B2g -108.8689418168
2 ^1B2g -108.4788268709
3 ^1B2g -108.4734609254
1 ^3B2g -108.9219724978
2 ^3B2g -108.4992315712
3 ^3B2g -108.4746871293
1 ^1B3g -108.8689418168
2 ^1B3g -108.4788268709
3 ^1B3g -108.4734609254
1 ^3B3g -108.9219724978
2 ^3B3g -108.4992315712
3 ^3B3g -108.4746871293
1 ^1Au -108.8034632566
2 ^1Au -108.7868945643
3 ^1Au -108.2492625276
1 ^3Au -108.8402345290
2 ^3Au -108.8041869559
3 ^3Au -108.2642787097
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.3073645381
Total CCSD energy: -109.3110396816
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7003712 | 19.05807 | 153713.709 | 94.29 |
| ^1Ag | 2 | 0.7798990 | 21.22213 | 171168.033 | 94.86 |
| ^1Ag | 3 | 0.8286919 | 22.54985 | 181876.843 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6438242 | 17.51935 | 141303.088 | 98.69 |
| ^3Ag | 2 | 0.7346277 | 19.99024 | 161232.139 | 98.73 |
| ^3Ag | 3 | 0.8040685 | 21.87982 | 176472.636 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5522585 | 15.02772 | 121206.722 | 91.19 |
| ^1B3u | 2 | 0.7514579 | 20.44821 | 164925.937 | 94.51 |
| ^1B3u | 3 | 0.7692454 | 20.93223 | 168829.853 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4581747 | 12.46757 | 100557.724 | 98.53 |
| ^3B3u | 2 | 0.7257750 | 19.74934 | 159289.193 | 98.70 |
| ^3B3u | 3 | 0.7593155 | 20.66203 | 166650.490 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5522585 | 15.02772 | 121206.722 | 91.19 |
| ^1B2u | 2 | 0.7514579 | 20.44821 | 164925.937 | 94.51 |
| ^1B2u | 3 | 0.7692454 | 20.93223 | 168829.853 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4581747 | 12.46757 | 100557.724 | 98.53 |
| ^3B2u | 2 | 0.7257750 | 19.74934 | 159289.193 | 98.70 |
| ^3B2u | 3 | 0.7593155 | 20.66203 | 166650.490 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8338077 | 22.68906 | 182999.646 | 95.45 |
| ^1B1g | 2 | 0.8381548 | 22.80735 | 183953.710 | 95.80 |
| ^1B1g | 3 | 0.9560516 | 26.01549 | 209829.080 | 2.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8212485 | 22.34731 | 180243.205 | 98.87 |
| ^3B1g | 2 | 0.8387359 | 22.82316 | 184081.251 | 98.69 |
| ^3B1g | 3 | 0.9327656 | 25.38184 | 204718.386 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5103735 | 13.88797 | 112014.034 | 96.63 |
| ^1B1u | 2 | 0.6663431 | 18.13212 | 146245.404 | 95.78 |
| ^1B1u | 3 | 0.7255083 | 19.74209 | 159230.665 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4153319 | 11.30176 | 91154.809 | 99.43 |
| ^3B1u | 2 | 0.4589527 | 12.48874 | 100728.479 | 99.39 |
| ^3B1u | 3 | 0.6749036 | 18.36506 | 148124.211 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4364798 | 11.87722 | 95796.246 | 94.52 |
| ^1B2g | 2 | 0.8258377 | 22.47219 | 181250.432 | 94.09 |
| ^1B2g | 3 | 0.8277168 | 22.52332 | 181662.827 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3832195 | 10.42793 | 84106.959 | 98.83 |
| ^3B2g | 2 | 0.8043075 | 21.88632 | 176525.094 | 98.58 |
| ^3B2g | 3 | 0.8247249 | 22.44191 | 181006.188 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4364798 | 11.87722 | 95796.246 | 94.52 |
| ^1B3g | 2 | 0.8258377 | 22.47219 | 181250.432 | 94.09 |
| ^1B3g | 3 | 0.8277168 | 22.52332 | 181662.827 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3832195 | 10.42793 | 84106.959 | 98.83 |
| ^3B3g | 2 | 0.8043075 | 21.88632 | 176525.094 | 98.58 |
| ^3B3g | 3 | 0.8247249 | 22.44191 | 181006.188 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4970724 | 13.52603 | 109094.786 | 97.63 |
| ^1Au | 2 | 0.5103736 | 13.88797 | 112014.060 | 96.63 |
| ^1Au | 3 | 1.0430080 | 28.38169 | 228913.798 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4589534 | 12.48876 | 100728.625 | 99.39 |
| ^3Au | 2 | 0.4918384 | 13.38360 | 107946.046 | 99.02 |
| ^3Au | 3 | 0.9770602 | 26.58716 | 214439.921 | 6.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6106684832
2 ^1Ag -108.5311407307
3 ^1Ag -108.4823478015
1 ^3Ag -108.6672154338
2 ^3Ag -108.5764119972
3 ^3Ag -108.5069711802
1 ^1B3u -108.7587812162
2 ^1B3u -108.5595818145
3 ^1B3u -108.5417942638
1 ^3B3u -108.8528649766
2 ^3B3u -108.5852647079
3 ^3B3u -108.5517241742
1 ^1B2u -108.7587812162
2 ^1B2u -108.5595818145
3 ^1B2u -108.5417942638
1 ^3B2u -108.8528649766
2 ^3B2u -108.5852647079
3 ^3B2u -108.5517241742
1 ^1B1g -108.4772319351
2 ^1B1g -108.4728848984
3 ^1B1g -108.3549880395
1 ^3B1g -108.4897912054
2 ^3B1g -108.4723037793
3 ^3B1g -108.3782740733
1 ^1B1u -108.8006661853
2 ^1B1u -108.6446965868
3 ^1B1u -108.5855313811
1 ^3B1u -108.8957078091
2 ^3B1u -108.8520869573
3 ^3B1u -108.6361361088
1 ^1B2g -108.8745598652
2 ^1B2g -108.4852019410
3 ^1B2g -108.4833229297
1 ^3B2g -108.9278201735
2 ^3B2g -108.5067321648
3 ^3B2g -108.4863148002
1 ^1B3g -108.8745598652
2 ^1B3g -108.4852019410
3 ^1B3g -108.4833229297
1 ^3B3g -108.9278201735
2 ^3B3g -108.5067321648
3 ^3B3g -108.4863148002
1 ^1Au -108.8139672557
2 ^1Au -108.8006660684
3 ^1Au -108.2680316660
1 ^3Au -108.8520862942
2 ^3Au -108.8192013019
3 ^3Au -108.3339794993
Total SCF energy: -108.9270792055
Total RSTAR energy: -109.3110396816
Total CC3 energy: -109.3259191316
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6967912 | 18.96065 | 152927.992 | 92.57 |
| ^1Ag | 2 | 0.7762154 | 21.12189 | 170359.582 | 93.57 |
| ^1Ag | 3 | 0.8234502 | 22.40722 | 180726.419 | 86.99 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6408861 | 17.43940 | 140658.229 | 98.36 |
| ^3Ag | 2 | 0.7323975 | 19.92955 | 160742.672 | 98.40 |
| ^3Ag | 3 | 0.7989177 | 21.73966 | 175342.175 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5484001 | 14.92273 | 120359.919 | 87.94 |
| ^1B3u | 2 | 0.7484049 | 20.36513 | 164255.885 | 92.72 |
| ^1B3u | 3 | 0.7619587 | 20.73395 | 167230.598 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4575555 | 12.45072 | 100421.828 | 98.12 |
| ^3B3u | 2 | 0.7226860 | 19.66529 | 158611.236 | 98.35 |
| ^3B3u | 3 | 0.7538185 | 20.51244 | 165444.029 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5484001 | 14.92273 | 120359.919 | 87.94 |
| ^1B2u | 2 | 0.7484049 | 20.36513 | 164255.885 | 92.72 |
| ^1B2u | 3 | 0.7619587 | 20.73395 | 167230.598 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4575555 | 12.45072 | 100421.828 | 98.12 |
| ^3B2u | 2 | 0.7226860 | 19.66529 | 158611.236 | 98.35 |
| ^3B2u | 3 | 0.7538185 | 20.51244 | 165444.029 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8273020 | 22.51203 | 181571.801 | 94.07 |
| ^1B1g | 2 | 0.8315614 | 22.62794 | 182506.639 | 94.61 |
| ^1B1g | 3 | 0.8503689 | 23.13972 | 186634.406 | 1.16 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8152927 | 22.18524 | 178936.070 | 98.51 |
| ^3B1g | 2 | 0.8246000 | 22.43851 | 180978.771 | 2.20 |
| ^3B1g | 3 | 0.8323324 | 22.64892 | 182675.844 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5061704 | 13.77360 | 111091.566 | 96.07 |
| ^1B1u | 2 | 0.6562958 | 17.85872 | 144040.268 | 95.06 |
| ^1B1u | 3 | 0.7206038 | 19.60863 | 158154.259 | 92.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4152837 | 11.30044 | 91144.231 | 99.36 |
| ^3B1u | 2 | 0.4577297 | 12.45546 | 100460.057 | 99.33 |
| ^3B1u | 3 | 0.6715453 | 18.27368 | 147387.150 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4348146 | 11.83191 | 95430.765 | 93.21 |
| ^1B2g | 2 | 0.8183853 | 22.26940 | 179614.814 | 93.66 |
| ^1B2g | 3 | 0.8251593 | 22.45373 | 181101.542 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3818155 | 10.38973 | 83798.824 | 98.58 |
| ^3B2g | 2 | 0.8002390 | 21.77561 | 175632.168 | 98.23 |
| ^3B2g | 3 | 0.8197053 | 22.30532 | 179904.515 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4348146 | 11.83191 | 95430.765 | 93.21 |
| ^1B3g | 2 | 0.8183853 | 22.26940 | 179614.814 | 93.66 |
| ^1B3g | 3 | 0.8251593 | 22.45373 | 181101.542 | 91.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3818155 | 10.38973 | 83798.824 | 98.58 |
| ^3B3g | 2 | 0.8002390 | 21.77561 | 175632.168 | 98.23 |
| ^3B3g | 3 | 0.8197053 | 22.30532 | 179904.515 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4941492 | 13.44648 | 108453.206 | 97.44 |
| ^1Au | 2 | 0.5061710 | 13.77361 | 111091.689 | 96.07 |
| ^1Au | 3 | 1.0326364 | 28.09947 | 226637.501 | 88.61 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4577184 | 12.45515 | 100457.585 | 99.33 |
| ^3Au | 2 | 0.4875123 | 13.26588 | 106996.585 | 98.83 |
| ^3Au | 3 | 0.8775600 | 23.87962 | 192602.146 | 3.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6291279234
2 ^1Ag -108.5497037552
3 ^1Ag -108.5024689682
1 ^3Ag -108.6850330797
2 ^3Ag -108.5935216202
3 ^3Ag -108.5270013922
1 ^1B3u -108.7775189840
2 ^1B3u -108.5775142467
3 ^1B3u -108.5639604557
1 ^3B3u -108.8683636135
2 ^3B3u -108.6032331568
3 ^3B3u -108.5721006646
1 ^1B2u -108.7775189840
2 ^1B2u -108.5775142467
3 ^1B2u -108.5639604557
1 ^3B2u -108.8683636135
2 ^3B2u -108.6032331568
3 ^3B2u -108.5721006646
1 ^1B1g -108.4986171273
2 ^1B1g -108.4943576893
3 ^1B1g -108.4755501993
1 ^3B1g -108.5106264024
2 ^3B1g -108.5013191708
3 ^3B1g -108.4935867345
1 ^1B1u -108.8197487069
2 ^1B1u -108.6696233749
3 ^1B1u -108.6053153012
1 ^3B1u -108.9106354557
2 ^3B1u -108.8681894300
3 ^3B1u -108.6543738568
1 ^1B2g -108.8911045694
2 ^1B2g -108.5075338164
3 ^1B2g -108.5007597844
1 ^3B2g -108.9441035915
2 ^3B2g -108.5256800867
3 ^3B2g -108.5062138414
1 ^1B3g -108.8911045694
2 ^1B3g -108.5075338164
3 ^1B3g -108.5007597844
1 ^3B3g -108.9441035915
2 ^3B3g -108.5256800867
3 ^3B3g -108.5062138414
1 ^1Au -108.8317699604
2 ^1Au -108.8197481479
3 ^1Au -108.2932826873
1 ^3Au -108.8682006931
2 ^3Au -108.8384068149
3 ^3Au -108.4483591778
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7950.140 2296.025
Date and time (Linux) : Wed Oct 9 09:11:06 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 12 minutes 31 seconds
Total wall time used in DALTON: 38 minutes 16 seconds
Date and time (Linux) : Wed Oct 9 09:11:06 2019
Host name : nazare089.cluster
Reference in New Issue View Git Blame Copy Permalink