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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:18:01 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.70000000 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 0.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
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: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.842835 0.000000 1.000000 0.000000
IC 3.842835 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131512.03 MHz ( 4.386769 cm-1)
@ Nuclear repulsion energy : 35.000000000000 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: 0.40 seconds
Total wall time used in HERMIT: 0.11 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
-15.872666 -1.439216 -0.347950
Huckel EHT eigenvalues for symmetry : 2
-0.730317
Huckel EHT eigenvalues for symmetry : 3
-0.730317
Huckel EHT eigenvalues for symmetry : 5
-15.739831 -0.777219 -0.100718
Huckel EHT eigenvalues for symmetry : 6
-0.287083
Huckel EHT eigenvalues for symmetry : 7
-0.287083
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:18:01 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -107.292650980 4.96D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.972197
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.072933056 1.37D+00 -7.80D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933355
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.128683293 2.03D-01 -5.58D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950025
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.131902358 4.58D-02 -3.22D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950224
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.132107143 4.60D-03 -2.05D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950379
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.132109294 5.13D-04 -2.15D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950384
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.132109320 7.22D-05 -2.61D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950386
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.132109321 8.84D-06 -5.51D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950385
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.132109321 4.79D-07 -5.17D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.132109320578 4.79D-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 -15.59622354 -1.66770448 -0.65953984 0.43379378 0.50509390
1.05734383 1.50563507 1.99101873 3.51054268 3.99915451
4.27054562 4.94932411 5.98453280 8.72586475 11.65262820
12.10392724
2 B3u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047
4.45717581 5.29346106 6.29548590
3 B2u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047
4.45717581 5.29346106 6.29548590
4 B1g 1.05734383 3.99915451 4.94932411
5 B1u -15.53174865 -0.64300668 0.43222539 0.81490411 1.63368461
1.64528047 2.05979289 3.53736870 4.74530444 4.74992327
5.74156049 6.51838272 6.61583227 11.87551221 12.50838975
52.60499083
6 B2g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962
4.81861478 6.97980901 9.29059992
7 B3g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962
4.81861478 6.97980901 9.29059992
8 Au 1.64528047 4.74530444 6.51838272
E(LUMO) : 0.34667251 au (symmetry 6)
- E(HOMO) : -0.64300668 au (symmetry 5)
------------------------------------------
gap : 0.98967920 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.155 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.132109320578
@ Nuclear repulsion: 35.000000000000
@ Electronic energy: -143.132109320578
@ Final gradient norm: 0.000000478679
Date and time (Linux) : Wed Oct 9 09:18:01 2019
Host name : nazare077.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 0.7026 -0.0580 0.0193 -0.0881 0.0487 -0.0000 0.1118
2 N :s 0.0044 0.6902 0.1830 -0.0474 0.2278 -0.0000 0.8234
3 N :s 0.0034 -0.0498 0.0043 0.5308 0.3676 -0.0000 -1.2781
4 N :s -0.0043 -0.1880 0.2358 -2.0018 -0.2671 0.0000 1.1616
5 N :pz -0.0151 -0.6098 0.8213 0.2103 -0.2051 0.0000 -0.3359
6 N :pz 0.0099 0.2736 -0.2105 0.1041 -0.3512 -0.0000 0.5615
7 N :pz 0.0056 0.1937 -0.1458 0.0165 1.9837 -0.0000 -1.4980
8 N :dxx -0.0011 -0.0089 0.0089 0.0663 0.0142 -0.0012 -0.1232
9 N :dyy -0.0011 -0.0089 0.0089 0.0663 0.0142 0.0012 -0.1232
10 N :dzz 0.0016 0.0182 -0.0139 0.0629 0.0149 0.0000 -0.0363
11 N :dxx 0.0008 -0.0139 0.0005 0.3849 0.1734 -0.2761 -0.7991
12 N :dyy 0.0008 -0.0139 0.0005 0.3849 0.1734 0.2761 -0.7991
13 N :dzz -0.0003 -0.0280 0.0095 0.4914 -0.0892 0.0000 0.2637
14 N :fxxz 0.0002 -0.0084 0.0044 -0.0116 0.0258 0.0005 -0.0155
15 N :fyyz 0.0002 -0.0084 0.0044 -0.0116 0.0258 -0.0005 -0.0155
16 N :fzzz -0.0005 -0.0126 0.0083 -0.0146 0.0707 0.0000 -0.1363
Orbital 8 9 10 11 12 13
1 N :s -0.5603 0.0540 0.0000 0.3172 0.0000 1.2904
2 N :s -2.5487 0.4765 0.0000 1.1486 0.0000 3.9872
3 N :s 0.0363 1.1480 -0.0000 -1.7756 -0.0000 -1.8328
4 N :s -0.3081 -0.9062 0.0000 -0.1247 -0.0000 -0.3586
5 N :pz -1.0979 -1.9174 0.0000 0.1160 0.0000 0.6960
6 N :pz 1.4369 3.7741 -0.0000 1.3334 -0.0000 -4.8316
7 N :pz -0.4203 1.2786 -0.0000 -0.8976 -0.0000 -0.1073
8 N :dxx 0.0581 0.0810 0.2210 0.0225 0.3379 -0.2214
9 N :dyy 0.0581 0.0810 -0.2210 0.0225 -0.3379 -0.2214
10 N :dzz 0.1407 0.2200 0.0000 -0.1449 -0.0000 -0.6388
11 N :dxx 0.3663 0.5295 -0.1496 -0.3633 -0.1101 -0.7085
12 N :dyy 0.3663 0.5295 0.1496 -0.3633 0.1101 -0.7085
13 N :dzz 1.0831 -0.9122 -0.0000 0.4516 -0.0000 -0.0765
14 N :fxxz -0.1047 -0.0877 -0.2092 -0.0717 0.2423 0.6409
15 N :fyyz -0.1047 -0.0877 0.2092 -0.0717 -0.2423 0.6409
16 N :fzzz -0.2243 -0.1912 0.0000 -0.5562 0.0000 0.6081
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7395 -0.0787 -0.1839 -2.5757 -0.0000 0.5964 -0.2339
2 N :px -0.0864 -0.8740 0.9618 4.1924 0.0000 -1.2062 3.8971
3 N :px -0.1470 0.7829 -0.1842 0.2924 -0.0000 -0.0496 -0.3560
4 N :dxz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028
5 N :dxz -0.0309 0.0084 0.8883 -0.1102 0.0000 -0.6267 -0.0303
6 N :fxxx -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117
7 N :fxyy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117
8 N :fxzz 0.0064 0.0727 -0.0783 -0.4010 -0.0000 0.2393 -0.6332
Orbital 8
1 N :px -2.2165
2 N :px 2.3702
3 N :px 0.6225
4 N :dxz 0.1280
5 N :dxz -0.5527
6 N :fxxx -0.3680
7 N :fxyy -0.3680
8 N :fxzz 0.5123
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7395 -0.0787 -0.1839 -2.5757 0.0000 0.5964 -0.2339
2 N :py -0.0864 -0.8740 0.9618 4.1924 -0.0000 -1.2062 3.8971
3 N :py -0.1470 0.7829 -0.1842 0.2924 0.0000 -0.0496 -0.3560
4 N :dyz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028
5 N :dyz -0.0309 0.0084 0.8883 -0.1102 -0.0000 -0.6267 -0.0303
6 N :fxxy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117
7 N :fyyy -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117
8 N :fyzz 0.0064 0.0727 -0.0783 -0.4010 0.0000 0.2393 -0.6332
Orbital 8
1 N :py -2.2165
2 N :py 2.3702
3 N :py 0.6225
4 N :dyz 0.1280
5 N :dyz -0.5527
6 N :fxxy -0.3680
7 N :fyyy -0.3680
8 N :fyzz 0.5123
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0024 -0.4420 0.6757
2 N :dxy 0.5522 0.2993 -0.2202
3 N :fxyz -0.0010 0.4184 0.4846
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7063 -0.0010 -0.0165 0.0948 0.0267 -0.0000 -0.2321
2 N :s -0.0044 0.5673 -0.3159 0.1633 -0.2709 0.0000 -1.3509
3 N :s 0.0088 -0.0080 -0.0344 -0.8792 0.0860 0.0000 1.9412
4 N :s -0.0074 -0.0039 -17.4469 38.4738 14.7061 0.0000 -25.3670
5 N :pz -0.0122 0.3963 -0.0898 -0.1749 -0.1317 0.0000 -0.5742
6 N :pz 0.0071 -0.0234 -0.0433 -1.3140 0.5421 -0.0000 0.1502
7 N :pz 0.0053 0.0146 5.8868 -9.8739 -4.3123 -0.0000 6.0165
8 N :dxx -0.0002 0.0018 -0.0139 -0.0957 0.0095 -0.0061 0.1989
9 N :dyy -0.0002 0.0018 -0.0139 -0.0957 0.0095 0.0061 0.1989
10 N :dzz 0.0017 -0.0007 0.0159 -0.0761 -0.0256 0.0000 0.2075
11 N :dxx 0.0014 0.0069 0.0795 -0.9761 -0.3709 0.6337 1.8303
12 N :dyy 0.0014 0.0069 0.0795 -0.9761 -0.3709 -0.6337 1.8303
13 N :dzz 0.0018 0.0002 -0.0982 -0.6345 0.5135 0.0000 1.4195
14 N :fxxz -0.0002 0.0017 0.0236 0.0199 -0.0791 -0.0531 0.0185
15 N :fyyz -0.0002 0.0017 0.0236 0.0199 -0.0791 0.0531 0.0185
16 N :fzzz -0.0005 0.0014 0.0278 0.0107 -0.0825 0.0000 -0.0023
Orbital 8 9 10 11 12
1 N :s 0.2265 0.0000 0.3329 -0.0247 -0.0000
2 N :s 1.3773 0.0000 0.5909 0.1696 -0.0000
3 N :s -0.9511 0.0000 -4.3655 -0.9140 -0.0000
4 N :s 13.0625 -0.0000 10.2119 -6.8841 0.0000
5 N :pz -2.0556 0.0000 -1.0076 0.2044 -0.0000
6 N :pz 3.1661 -0.0000 4.3937 1.3932 0.0000
7 N :pz -2.8526 0.0000 -1.5092 1.6948 -0.0000
8 N :dxx 0.0737 -0.2327 -0.4230 -0.0026 -0.4614
9 N :dyy 0.0737 0.2327 -0.4230 -0.0026 0.4614
10 N :dzz -0.5079 0.0000 -0.6002 -0.0001 -0.0000
11 N :dxx -0.9622 0.5059 -1.5518 0.3686 -0.2183
12 N :dyy -0.9622 -0.5059 -1.5518 0.3686 0.2183
13 N :dzz -0.3442 0.0000 -2.1499 -0.3115 -0.0000
14 N :fxxz -0.3402 -0.4181 -0.1636 -0.7002 0.6146
15 N :fyyz -0.3402 0.4181 -0.1636 -0.7002 -0.6146
16 N :fzzz -0.2260 0.0000 0.0547 0.1133 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4677 -0.5127 -0.6660 -3.1602 0.7953 -0.0000 -2.3661
2 N :px 0.0682 0.0866 -3.7554 8.5709 1.8947 0.0000 13.4492
3 N :px 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659
4 N :dxz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628
5 N :dxz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 -0.0000 -3.1488
6 N :fxxx 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743
7 N :fxyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743
8 N :fxzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001
Orbital 8
1 N :px 3.9764
2 N :px -5.4804
3 N :px -0.5135
4 N :dxz -1.7611
5 N :dxz -0.3600
6 N :fxxx 0.5599
7 N :fxyy 0.5599
8 N :fxzz 1.2663
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4677 -0.5127 -0.6660 -3.1602 0.7953 0.0000 -2.3661
2 N :py 0.0682 0.0866 -3.7554 8.5709 1.8947 -0.0000 13.4492
3 N :py 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659
4 N :dyz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628
5 N :dyz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 0.0000 -3.1488
6 N :fxxy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743
7 N :fyyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743
8 N :fyzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001
Orbital 8
1 N :py 3.9764
2 N :py -5.4804
3 N :py -0.5135
4 N :dyz -1.7611
5 N :dyz -0.3600
6 N :fxxy 0.5599
7 N :fyyy 0.5599
8 N :fyzz 1.2663
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0123 -0.4655 0.9229
2 N :dxy 1.2674 1.0118 0.4365
3 N :fxyz -0.1063 -0.8363 -1.2292
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:18:01 2019
Host name : nazare077.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5962
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5317
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -108.4404066604386259
Iter. 1: Coupled cluster CC2 energy : -108.4403871031465059
Iter. 2: Coupled cluster CC2 energy : -108.4416622736945612
Iter. 3: Coupled cluster CC2 energy : -108.4417483603099441
Iter. 4: Coupled cluster CC2 energy : -108.4417265821133896
Iter. 5: Coupled cluster CC2 energy : -108.4417264704722754
Iter. 6: Coupled cluster CC2 energy : -108.4417270329753222
Iter. 7: Coupled cluster CC2 energy : -108.4417270209693100
Iter. 8: Coupled cluster CC2 energy : -108.4417270028153268
Iter. 9: Coupled cluster CC2 energy : -108.4417270035296070
CC2 energy converged to within 0.10D-07 is -108.441727003530
Final 2-norm of the CC vector function: 1.13710020D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1321093206
Total MP2 energy: -108.4404066604
Total CC2 energy: -108.4417270035
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7324769279 19.9317111107
2 0.7600081595 20.6808740301
3 0.8171584962 22.2360137997
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.709250075604388
@@ 1 2 -107.681718844057670
@@ 1 3 -107.624568507359697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0773 %
Double Excitation Contribution : 3.9227 %
||T1||/||T2|| : 4.9490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.855388 |
| 1 1 | 2 2 | 15 | | 0.239662 |
| 5 5 | 1 1 | 41 | | 0.409545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.045620 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.057579 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.047487 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.057579 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.047487 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196038
Printed all double excitations greater than 0.039612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0717 %
Double Excitation Contribution : 2.9283 %
||T1||/||T2|| : 5.7576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.467201 |
| 1 1 | 2 2 | 15 | | 0.230819 |
| 5 5 | 1 1 | 41 | | 0.801901 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.061628 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.040611 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.044300 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.035016 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.035016 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.046055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5945 %
Double Excitation Contribution : 4.4055 %
||T1||/||T2|| : 4.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.899040 |
| 5 5 | 1 1 | 41 | | -0.339473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.059310 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.042855 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.042855 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.061505 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048706 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.061505 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048706 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041978
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6539517632 17.7949326822
2 0.7180282911 19.5385437029
3 0.8068984159 21.9568228147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.787775240365889
@@ 1 2 -107.723698712423783
@@ 1 3 -107.634828587582689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3819 %
Double Excitation Contribution (+/-): 0.2073 % / 0.4108 %
||T1||/||T2|| : 12.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.782689 |
| 1 1 | 2 2 | 15 | | -0.205904 |
| 5 5 | 1 1 | 41 | | -0.551771 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.016063 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.016063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8080 %
Double Excitation Contribution (+/-): 0.3443 % / 0.8477 %
||T1||/||T2|| : 9.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.571119 |
| 1 1 | 2 2 | 15 | | 0.473937 |
| 5 5 | 1 1 | 41 | | 0.653488 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.026192 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.023378 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.022248 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.022248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3279 %
Double Excitation Contribution (+/-): 0.5110 % / 1.1611 %
||T1||/||T2|| : 7.6684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.847731 |
| 5 5 | 1 1 | 41 | | -0.484206 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.030542 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026003 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026003 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.029962 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.029962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025862
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
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 0.6281480283 17.0927773399
2 0.7339665068 19.9722446127
3 0.9069235935 24.6786463507
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.813578975188904
@@ 2 2 -107.707760496767449
@@ 2 3 -107.534803410068847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5772 %
Double Excitation Contribution : 3.4228 %
||T1||/||T2|| : 5.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.966660 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.073026 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.049497 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.056401 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047337 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.049523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4052 %
Double Excitation Contribution : 3.5948 %
||T1||/||T2|| : 5.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.976025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.070648 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.048291 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.053595 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045931 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.054300 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.046028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196372
Printed all double excitations greater than 0.037920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9611 %
Double Excitation Contribution : 3.0389 %
||T1||/||T2|| : 5.6486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.977633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.039489 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068046 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052886 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.039554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034865
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
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 0.5340199657 14.5314224629
2 0.7165706304 19.4988787361
3 0.8930731847 24.3017575569
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.907707037811591
@@ 2 2 -107.725156373178109
@@ 2 3 -107.548653818813790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2310 %
Double Excitation Contribution (+/-): 0.1948 % / 0.5742 %
||T1||/||T2|| : 11.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.958566 |
| 6 5 | 2 1 | 32 | | -0.254686 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020191 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.025183 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021750 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.021650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9385 %
Double Excitation Contribution (+/-): 0.2962 % / 0.7653 %
||T1||/||T2|| : 9.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.980588 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023416 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026891 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022373 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026860 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9897 %
Double Excitation Contribution (+/-): 0.3084 % / 0.7019 %
||T1||/||T2|| : 9.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.973488 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026503 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020573 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020103
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6281480283 17.0927773399
2 0.7339665068 19.9722446127
3 0.9069235935 24.6786463507
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.813578975188904
@@ 3 2 -107.707760496767435
@@ 3 3 -107.534803410068832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5772 %
Double Excitation Contribution : 3.4228 %
||T1||/||T2|| : 5.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.966660 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.056401 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047337 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.073026 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.049497 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.049523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4052 %
Double Excitation Contribution : 3.5948 %
||T1||/||T2|| : 5.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.976025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.070648 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.048291 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.054300 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.046028 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.053595 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196372
Printed all double excitations greater than 0.037920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9611 %
Double Excitation Contribution : 3.0389 %
||T1||/||T2|| : 5.6486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.977633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068046 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.039554 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.039489 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196938
Printed all double excitations greater than 0.034865
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5340199657 14.5314224629
2 0.7165706304 19.4988787361
3 0.8930731847 24.3017575569
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.907707037811591
@@ 3 2 -107.725156373178095
@@ 3 3 -107.548653818813776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2310 %
Double Excitation Contribution (+/-): 0.1948 % / 0.5742 %
||T1||/||T2|| : 11.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.958566 |
| 7 5 | 2 1 | 32 | | -0.254686 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.025183 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021750 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020191 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.021650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9385 %
Double Excitation Contribution (+/-): 0.2962 % / 0.7653 %
||T1||/||T2|| : 9.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.980588 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023416 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.026860 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022690 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026891 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9897 %
Double Excitation Contribution (+/-): 0.3084 % / 0.7019 %
||T1||/||T2|| : 9.8986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.973488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026503 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026021 |
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020103
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9261802837 25.2026475475
2 0.9300730704 25.3085756630
3 1.2354143915 33.6173356653
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.515546719828507
@@ 4 2 -107.511653933093797
@@ 4 3 -107.206312612041202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2556 %
Double Excitation Contribution : 2.7444 %
||T1||/||T2|| : 5.9530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.696135 |
| 3 2 | 1 1 | 7 | | 0.696135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043869 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040723 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040723 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3545 %
Double Excitation Contribution : 2.6455 %
||T1||/||T2|| : 6.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.696530 |
| 3 2 | 1 1 | 7 | | -0.696530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038212 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038212 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038212 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7343 %
Double Excitation Contribution : 3.2657 %
||T1||/||T2|| : 5.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.981179 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.042133 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.041869 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.051167 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043919 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.051167 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043919 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.044915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036143
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9120988549 24.8194723795
2 0.9314576410 25.3462517440
3 1.2175631855 33.1315796400
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.529628148581196
@@ 4 2 -107.510269362550247
@@ 4 3 -107.224163818050101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1952 %
Double Excitation Contribution (+/-): 0.2151 % / 0.5897 %
||T1||/||T2|| : 11.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.702195 |
| 3 2 | 1 1 | 7 | | 0.702195 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007091 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004801 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.003835 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.003715 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005257 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007991 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005083 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004968 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005270 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008000 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.003639 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006435 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008981 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005537 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005257 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007991 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004968 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005083 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004801 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.003835 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007091 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.003715 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004318 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006393 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008696 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006393 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004318 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.008391 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.009732 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004329 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005270 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008000 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008981 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.003639 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006435 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005537 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.008391 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.009732 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004329 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005811 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | -0.004057 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003689 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004304 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006913 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004603 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017733 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005273 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005576 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004856 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006507 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016153 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.009153 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.015246 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010440 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011276 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.003684 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005144 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006261 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007036 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009308 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007085 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011169 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014527 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006469 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008424 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005480 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.003676 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009153 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.015246 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010440 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011276 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.003684 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005144 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004856 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006507 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006261 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007036 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011169 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014527 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006469 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008424 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005480 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003676 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005273 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005576 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005811 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.004057 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003689 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004304 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006913 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004603 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016153 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007085 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017733 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009308 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.007887 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.005185 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.007887 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.005185 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004099 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004099 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005348 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.004470 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.003617 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005650 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004490 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005348 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005650 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.004490 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004470 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.003617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.003588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1166 %
Double Excitation Contribution (+/-): 0.2231 % / 0.6603 %
||T1||/||T2|| : 10.5924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.702825 |
| 3 2 | 1 1 | 7 | | -0.702825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.020893 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0942 %
Double Excitation Contribution (+/-): 0.2313 % / 0.6746 %
||T1||/||T2|| : 10.4592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.990493 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.025053 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021718 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.025053 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021718 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.022187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019035
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7114913867 19.3606654869
2 0.7357953175 20.0220090848
3 0.8162346700 22.2108752119
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.730235616780988
@@ 5 2 -107.705931686016058
@@ 5 3 -107.625492333491081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7274 %
Double Excitation Contribution : 3.2726 %
||T1||/||T2|| : 5.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.849199 |
| 5 1 | 1 2 | 15 | | -0.376051 |
| 6 2 | 1 1 | 29 | | -0.209395 |
| 7 3 | 1 1 | 37 | | -0.209395 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.038130 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | 0.036889 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.039508 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | 0.036889 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.039508 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.038564 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.079153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8846 %
Double Excitation Contribution : 4.1154 %
||T1||/||T2|| : 4.8269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.382598 |
| 1 5 | 2 1 | 46 | | 0.362744 |
| 5 1 | 1 2 | 15 | | 0.822552 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.051066 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.068339 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.047141 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | 1607 | -0.040696 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | 2039 | -0.040696 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.047141 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.047498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7010 %
Double Excitation Contribution : 4.2990 %
||T1||/||T2|| : 4.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.905188 |
| 5 1 | 1 2 | 15 | | -0.320524 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.047771 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.063104 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.063104 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.047771 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.068126 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055498 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.045609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041468
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6516524221 17.7323644291
2 0.6976727903 18.9846423501
3 0.7218478371 19.6424788375
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.790074581431483
@@ 5 2 -107.744054213213005
@@ 5 3 -107.719879166391891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4465 %
Double Excitation Contribution (+/-): 0.1548 % / 0.3987 %
||T1||/||T2|| : 13.4044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.715925 |
| 1 5 | 2 1 | 46 | | -0.221684 |
| 5 1 | 1 2 | 15 | | -0.552516 |
| 6 2 | 1 1 | 29 | | 0.201900 |
| 7 3 | 1 1 | 37 | | 0.201900 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.003006 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003069 |
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003173 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003222 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003619 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004221 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.006897 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005867 |
| 5 1 1 1 | 10 3 1 2 | 10 16 | (+) 865 | 0.003716 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004237 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006133 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.004008 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004433 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003173 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.006775 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005443 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.006989 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010994 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004534 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004371 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010994 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004534 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.007022 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.007296 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004445 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003127 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005066 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004350 |
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | 0.003363 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004979 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.008461 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004277 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.010741 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012558 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.007626 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014112 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003036 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003565 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003856 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004277 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.010741 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012558 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004979 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.007626 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014112 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003036 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003565 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003127 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003856 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.008461 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005066 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004350 |
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | 0.003363 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.010633 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003072 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004066 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.010633 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003072 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004066 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009570 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007670 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003276 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003466 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.005537 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007216 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006163 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004010 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006049 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.003740 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.004214 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003539 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003404 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.006705 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.003699 |
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | 0.003076 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010678 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.004140 |
| 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003521 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004192 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004904 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004047 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003431 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003427 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.004965 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.006940 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.003573 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.004226 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.006995 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004377 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003357 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003490 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004274 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004965 |
| 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | 0.003118 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.006705 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003539 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003404 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.003699 |
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | 0.003076 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010678 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.004140 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004192 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.004904 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003427 |
| 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003521 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004047 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003431 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.006940 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.003573 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.004226 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.004965 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.006995 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004377 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003357 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003490 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004274 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004965 |
| 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | 0.003118 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004274 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4333 %
Double Excitation Contribution (+/-): 0.1755 % / 0.3912 %
||T1||/||T2|| : 13.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.249520 |
| 6 2 | 1 1 | 29 | | -0.630358 |
| 6 2 | 2 1 | 30 | | 0.207100 |
| 7 3 | 1 1 | 37 | | -0.630358 |
| 7 3 | 2 1 | 38 | | 0.207100 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005649 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010394 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005301 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.010505 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004707 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003357 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003295 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.003452 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004430 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003981 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004811 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003329 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010967 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006566 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007207 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008298 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003710 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005401 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004563 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.003866 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012728 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003551 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.003452 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004430 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003981 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004811 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003329 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010967 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.007207 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.008298 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.003710 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.005401 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004563 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.003866 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006566 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009541 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010394 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007016 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005301 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.003879 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003763 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003357 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012728 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005649 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003551 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.010505 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004707 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003295 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.003014 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003957 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005649 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.005649 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.003214 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.007669 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004000 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.007669 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004000 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004502 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004425 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003317 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.003309 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003214 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005562 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.006516 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005798 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005589 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004543 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004261 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004892 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004836 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003034 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003750 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.006516 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003750 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006370 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.003192 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003957 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.007669 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004000 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003317 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005649 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.003214 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.007669 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004000 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004502 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004425 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.005649 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.003214 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.003309 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.006516 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003750 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005562 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006370 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005798 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.005589 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004892 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004836 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003034 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006516 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003750 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004543 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004261 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.003192 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.003981 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.003981 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009541 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007016 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.003879 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.003011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7770 %
Double Excitation Contribution (+/-): 0.3404 % / 0.8826 %
||T1||/||T2|| : 8.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.621078 |
| 1 5 | 2 1 | 46 | | 0.433288 |
| 5 1 | 1 2 | 15 | | 0.638289 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.023746 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.023266 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.023266 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022118
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5878735922 15.9968541848
2 0.7329449062 19.9444454479
3 0.9568570887 26.0374058751
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.853853411309103
@@ 6 2 -107.708782097307719
@@ 6 3 -107.484869914813629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5406 %
Double Excitation Contribution : 3.4594 %
||T1||/||T2|| : 5.2827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.956478 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069902 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.045159 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.052766 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047986 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6830 %
Double Excitation Contribution : 3.3170 %
||T1||/||T2|| : 5.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.976094 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045463 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.054676 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.054424 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.045949 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.062571 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.052408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4810 %
Double Excitation Contribution : 3.5190 %
||T1||/||T2|| : 5.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.974614 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063036 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055542 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069188 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.041598 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.056957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037518
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5340960590 14.5334930657
2 0.7256225612 19.7451943031
3 0.9468082355 25.7639626700
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.907630944558619
@@ 6 2 -107.716104442369925
@@ 6 3 -107.494918768003842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1621 %
Double Excitation Contribution (+/-): 0.2273 % / 0.6106 %
||T1||/||T2|| : 10.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.957534 |
| 6 1 | 2 2 | 10 | | -0.256859 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021754 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.025280 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.020073 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.021686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0458 %
Double Excitation Contribution (+/-): 0.2435 % / 0.7108 %
||T1||/||T2|| : 10.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.986304 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022648 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.027026 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.019587 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026972 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022839 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.026444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8474 %
Double Excitation Contribution (+/-): 0.3418 % / 0.8108 %
||T1||/||T2|| : 9.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.971890 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032112 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027413 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.026124 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028146 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021472
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5878735922 15.9968541848
2 0.7329449062 19.9444454479
3 0.9568570887 26.0374058751
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.853853411309089
@@ 7 2 -107.708782097307719
@@ 7 3 -107.484869914813615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5406 %
Double Excitation Contribution : 3.4594 %
||T1||/||T2|| : 5.2827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.956478 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.052766 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047986 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069902 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.045159 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6830 %
Double Excitation Contribution : 3.3170 %
||T1||/||T2|| : 5.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.976094 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.045949 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.054424 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.062571 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.054676 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045463 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.052408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4810 %
Double Excitation Contribution : 3.5190 %
||T1||/||T2|| : 5.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.974614 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.041598 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.056957 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055542 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063036 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037518
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5340960590 14.5334930657
2 0.7256225612 19.7451943031
3 0.9468082355 25.7639626700
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.907630944558605
@@ 7 2 -107.716104442369925
@@ 7 3 -107.494918768003842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1621 %
Double Excitation Contribution (+/-): 0.2273 % / 0.6106 %
||T1||/||T2|| : 10.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.957534 |
| 7 1 | 2 2 | 10 | | -0.256859 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.025280 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.020073 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021754 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.021686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0458 %
Double Excitation Contribution (+/-): 0.2435 % / 0.7108 %
||T1||/||T2|| : 10.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.986304 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022839 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.019587 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026972 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.027026 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022648 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.026444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8474 %
Double Excitation Contribution (+/-): 0.3418 % / 0.8108 %
||T1||/||T2|| : 9.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.971890 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028146 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025776 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027413 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032112 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.026124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021472
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7583069649 20.6345821714
2 0.7663627774 20.8537919797
3 1.2361522611 33.6374141175
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.683420038615708
@@ 8 2 -107.675364226143429
@@ 8 3 -107.205574742476799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9631 %
Double Excitation Contribution : 2.0369 %
||T1||/||T2|| : 6.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.675154 |
| 7 2 | 1 1 | 7 | | 0.675162 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030137 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.028544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6676 %
Double Excitation Contribution : 2.3324 %
||T1||/||T2|| : 6.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.678699 |
| 7 2 | 1 1 | 7 | | 0.678701 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032158 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032158 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030957 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.030957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8577 %
Double Excitation Contribution : 3.1423 %
||T1||/||T2|| : 5.5519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.823427 |
| 6 3 | 2 1 | 16 | | 0.366845 |
| 7 2 | 2 1 | 8 | | 0.366742 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.043567 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.036392 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.043567 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.036393 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.040788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035453
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7267246157 19.7751827314
2 0.7584405956 20.6382184468
3 1.2084463835 32.8834988398
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.715002387874790
@@ 8 2 -107.683286407947975
@@ 8 3 -107.233280619983816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4216 %
Double Excitation Contribution (+/-): 0.1567 % / 0.4217 %
||T1||/||T2|| : 13.1112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.670576 |
| 6 3 | 2 1 | 16 | | -0.209104 |
| 7 2 | 1 1 | 7 | | 0.670568 |
| 7 2 | 2 1 | 8 | | -0.209101 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004292 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004038 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005108 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003880 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004654 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004112 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004654 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003880 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003488 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004292 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009923 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005108 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005913 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004038 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003488 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004247 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003163 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008049 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004288 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003503 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005712 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004025 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004828 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005334 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005716 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007625 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.003715 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003146 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003095 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006630 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003129 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004134 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003225 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005477 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005257 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003086 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003694 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | 0.003105 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004246 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003163 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005717 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003502 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005712 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004025 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008049 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004288 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004828 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005334 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003095 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004134 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003086 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007626 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.003717 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003145 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005477 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005257 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003226 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006630 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003129 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003694 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | 0.003105 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004416 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | -0.003178 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004039 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004193 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005118 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003653 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.014154 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004939 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004556 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.006476 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.006945 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007048 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009397 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.011625 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003861 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005041 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003351 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004467 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003777 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004194 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005703 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004426 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004920 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008817 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004057 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005379 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004035 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.003415 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004089 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005686 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004776 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003295 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.003415 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004416 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.003178 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004039 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004193 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005119 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003653 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009924 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.011626 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003861 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005913 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005041 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003352 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.006477 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.006945 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007049 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009398 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003777 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014155 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004939 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004556 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008817 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004194 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005703 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004426 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004920 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004057 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005378 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004035 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004089 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005685 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004775 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003295 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004467 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.003042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2538 %
Double Excitation Contribution (+/-): 0.1916 % / 0.5546 %
||T1||/||T2|| : 11.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.679487 |
| 7 2 | 1 1 | 7 | | -0.679483 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004248 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004274 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.003880 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.005514 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005500 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004132 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.004256 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004893 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.003925 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004814 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004893 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004256 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003524 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004248 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004274 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.003880 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.010227 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.005500 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.006514 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005514 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004132 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003524 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004375 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.005986 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004154 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.015907 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006695 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006561 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005986 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004154 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.004619 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004379 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.010114 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010307 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004619 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006762 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.007961 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.003694 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.005877 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.005529 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005380 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004356 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.005877 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003908 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004375 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.015907 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.006695 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006561 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005986 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.004154 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005986 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.004154 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010307 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.006762 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004379 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.004356 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.005877 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007960 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.003693 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005529 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005381 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.005877 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003908 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004659 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004248 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004274 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005363 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.003833 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.014917 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.005113 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.004786 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006919 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.007570 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007385 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.009965 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.012612 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005099 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.005396 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.005559 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003880 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.004301 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.005903 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.004654 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.005224 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.009454 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004418 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005554 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004132 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.003676 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004411 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005991 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005143 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003457 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.003676 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004659 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004248 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004274 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005363 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003833 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010227 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012612 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005099 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006514 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005396 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.006919 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007571 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007385 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009965 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003880 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014917 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005113 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004786 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009455 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004301 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005903 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004654 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005225 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004418 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005554 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004132 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004411 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005991 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005143 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003457 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.003924 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005559 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.003455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0388 %
Double Excitation Contribution (+/-): 0.2464 % / 0.7148 %
||T1||/||T2|| : 10.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | -0.707107 |
| 6 3 | 2 1 | 16 | | 0.460525 |
| 7 2 | 2 1 | 8 | | 0.460526 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.006679 |
| 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.007480 |
| 5 3 1 2 | 13 1 2 1 | 27 7 | (+) 369 | -0.004253 |
| 5 3 1 2 | 5 2 2 1 | 19 8 | (-) 418 | 0.005144 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.005450 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (+) 648 | -0.013796 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.018191 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.004739 |
| 5 3 1 2 | 4 7 1 1 | 4 13 | (+) 688 | -0.004647 |
| 5 3 1 2 | 4 7 1 1 | 4 13 | (-) 688 | -0.005588 |
| 6 3 2 2 | 2 1 1 1 | 30 7 | (-) 372 | -0.006328 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.006278 |
| 7 3 3 2 | 3 2 1 1 | 39 8 | (+) 438 | 0.004744 |
| 7 3 3 2 | 6 2 1 1 | 42 8 | (-) 441 | 0.004807 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | 0.004612 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | 0.006409 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | 0.010381 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | 0.014985 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.004821 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005562 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.010949 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005561 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.004113 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.004822 |
| 5 2 1 3 | 3 3 2 1 | 17 16 | (+) 872 | -0.004647 |
| 5 2 1 3 | 3 3 2 1 | 17 16 | (-) 872 | -0.005589 |
| 5 2 1 3 | 2 7 1 1 | 2 20 | (-) 1085 | -0.005585 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.005451 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (+) 832 | -0.013796 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.018191 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005551 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.006280 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.004738 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004612 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.006409 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | 0.010381 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | 0.014985 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | -0.014290 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004151 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.004430 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.005564 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004395 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009642 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.004320 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004027 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.007326 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004027 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006958 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005136 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.007304 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005313 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004423 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.004320 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006958 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.005559 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004394 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009642 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.004151 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.007326 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.004430 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.004296 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005139 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005312 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004423 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.007305 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012102 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.009669 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007742 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.012524 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006527 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009506 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012715 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004130 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007618 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004220 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004961 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.012036 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007010 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004531 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.006123 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005126 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.005241 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.006237 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.006950 |
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004223 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004531 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005550 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012712 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004130 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007744 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.012527 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006527 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009505 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012099 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.012040 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004219 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004960 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007009 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.006124 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005127 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.005242 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.006238 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.006950 |
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004223 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.010951 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007620 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.004113 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.009671 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (+) 5553 | 0.004464 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | 0.012467 |
| 8 5 1 5 | 2 9 2 1 | 5 49 | (-) 5556 | 0.006185 |
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005574 |
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.006765 |
| 8 5 1 5 | 3 10 2 1 | 6 50 | (-) 5582 | 0.004452 |
| 7 5 2 5 | 2 10 1 1 | 8 50 | (-) 5584 | -0.004362 |
| 6 5 3 5 | 1 9 1 1 | 15 49 | (-) 5566 | -0.004317 |
| 6 5 3 5 | 2 9 1 1 | 16 49 | (-) 5567 | 0.005226 |
| 6 5 3 5 | 3 9 1 1 | 17 49 | (-) 5568 | -0.004297 |
| 6 5 3 5 | 8 9 1 1 | 22 49 | (-) 5573 | -0.004317 |
| 4 5 5 5 | 1 9 1 1 | 23 49 | (-) 5574 | 0.005226 |
| 4 5 5 5 | 2 9 1 1 | 24 49 | (-) 5575 | -0.004297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.003922
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -108.4417270035296070
Iter. 1: Coupled cluster CCSD energy : -108.4481707239312129
Iter. 2: Coupled cluster CCSD energy : -108.4524838194427474
Iter. 3: Coupled cluster CCSD energy : -108.4524102860728476
Iter. 4: Coupled cluster CCSD energy : -108.4524431079035622
Iter. 5: Coupled cluster CCSD energy : -108.4524474544697199
Iter. 6: Coupled cluster CCSD energy : -108.4524477822585737
Iter. 7: Coupled cluster CCSD energy : -108.4524480188105713
Iter. 8: Coupled cluster CCSD energy : -108.4524480055398783
Iter. 9: Coupled cluster CCSD energy : -108.4524479971681075
CCSD energy converged to within 0.10D-07 is -108.452447997168
Final 2-norm of the CC vector function: 2.79072565D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4417270035
Total CCSD energy: -108.4524479972
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7324414207 19.9307449091
2 0.7556200704 20.5614680516
3 0.8198419828 22.3090351866
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.720006576498434
@@ 1 2 -107.696827926799628
@@ 1 3 -107.632606014323841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2283 %
Double Excitation Contribution : 4.7717 %
||T1||/||T2|| : 4.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.859529 |
| 1 1 | 2 2 | 15 | | 0.262081 |
| 5 5 | 1 1 | 41 | | 0.375936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.050005 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.060621 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.051748 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.060621 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.051748 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8652 %
Double Excitation Contribution : 4.1348 %
||T1||/||T2|| : 4.8151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.448268 |
| 1 1 | 2 2 | 15 | | 0.265466 |
| 5 5 | 1 1 | 41 | | 0.789450 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.075587 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.048511 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.050543 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.052275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8434 %
Double Excitation Contribution : 5.1566 %
||T1||/||T2|| : 4.2886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.875806 |
| 5 5 | 1 1 | 41 | | -0.383388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.067051 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063673 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.051932 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063673 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.051932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194775
Printed all double excitations greater than 0.045416
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6518145717 17.7367767438
2 0.7173579170 19.5203018945
3 0.8114219906 22.0799155439
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.800633425480598
@@ 1 2 -107.735090080206575
@@ 1 3 -107.641026006521116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2053 %
Double Excitation Contribution (+/-): 0.2264 % / 0.5682 %
||T1||/||T2|| : 11.1732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.779908 |
| 1 1 | 2 2 | 15 | | -0.206958 |
| 5 5 | 1 1 | 41 | | -0.553753 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.018337 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.018337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6388 %
Double Excitation Contribution (+/-): 0.2870 % / 1.0742 %
||T1||/||T2|| : 8.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.570089 |
| 1 1 | 2 2 | 15 | | 0.502098 |
| 5 5 | 1 1 | 41 | | 0.631378 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.030584 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.024302 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.024302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2566 %
Double Excitation Contribution (+/-): 0.3882 % / 1.3552 %
||T1||/||T2|| : 7.5073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.828449 |
| 5 5 | 1 1 | 41 | | -0.509229 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.037682 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.030752 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.030752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026408
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6239686393 16.9790503777
2 0.7309064159 19.8889753035
3 0.9021747896 24.5494248250
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.828479357913324
@@ 2 2 -107.721541581306838
@@ 2 3 -107.550273207544762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0591 %
Double Excitation Contribution : 4.9409 %
||T1||/||T2|| : 4.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.958383 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044878 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.096323 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.059778 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.063604 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051941 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194996
Printed all double excitations greater than 0.044456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3684 %
Double Excitation Contribution : 4.6316 %
||T1||/||T2|| : 4.5377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.971084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.082997 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.044843 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058308 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050895 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.059794 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.051035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0034 %
Double Excitation Contribution : 3.9966 %
||T1||/||T2|| : 4.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.973269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.045792 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067226 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.049389 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.044826 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045810 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5319075388 14.4739404033
2 0.7133065665 19.4100590409
3 0.8878537179 24.1597286404
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.920540458336873
@@ 2 2 -107.739141430653461
@@ 2 3 -107.564594279255275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0153 %
Double Excitation Contribution (+/-): 0.1711 % / 0.8136 %
||T1||/||T2|| : 10.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.956380 |
| 6 5 | 2 1 | 32 | | -0.257189 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022209 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.030853 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025553 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.2687 % / 1.0278 %
||T1||/||T2|| : 8.7254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.979334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024650 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.022773 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025616 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030322 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.025098 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.029887 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7578 %
Double Excitation Contribution (+/-): 0.2919 % / 0.9503 %
||T1||/||T2|| : 8.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.974162 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025541 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025081 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.022872 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6239686393 16.9790503777
2 0.7309064159 19.8889753035
3 0.9021747896 24.5494248250
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.828479357913324
@@ 3 2 -107.721541581306809
@@ 3 3 -107.550273207544762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0591 %
Double Excitation Contribution : 4.9409 %
||T1||/||T2|| : 4.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.958383 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044878 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.063604 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051941 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.096323 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.059778 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194996
Printed all double excitations greater than 0.044456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3684 %
Double Excitation Contribution : 4.6316 %
||T1||/||T2|| : 4.5377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.971084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.082997 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.044843 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.059794 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.051035 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058308 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195314
Printed all double excitations greater than 0.043042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0034 %
Double Excitation Contribution : 3.9966 %
||T1||/||T2|| : 4.9011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.973269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067226 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.044826 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.045792 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.049389 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045810 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195963
Printed all double excitations greater than 0.039983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5319075388 14.4739404033
2 0.7133065665 19.4100590409
3 0.8878537179 24.1597286404
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.920540458336873
@@ 3 2 -107.739141430653433
@@ 3 3 -107.564594279255275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0153 %
Double Excitation Contribution (+/-): 0.1711 % / 0.8136 %
||T1||/||T2|| : 10.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.956380 |
| 7 5 | 2 1 | 32 | | -0.257189 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.030853 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025553 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022209 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7035 %
Double Excitation Contribution (+/-): 0.2687 % / 1.0278 %
||T1||/||T2|| : 8.7254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.979334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024650 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.022773 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025616 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.029887 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.025331 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030322 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7578 %
Double Excitation Contribution (+/-): 0.2919 % / 0.9503 %
||T1||/||T2|| : 8.9162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.974162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025541 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.022872 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025081 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022291
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9193280896 25.0161898609
2 0.9223676391 25.0989002111
3 1.1708930225 31.8616199043
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.533119907575099
@@ 4 2 -107.530080358042568
@@ 4 3 -107.281554974658292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2431 %
Double Excitation Contribution : 3.7569 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.692459 |
| 3 2 | 1 1 | 7 | | 0.692459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044638 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041707 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041707 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2170 %
Double Excitation Contribution : 3.7830 %
||T1||/||T2|| : 5.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.692389 |
| 3 2 | 1 1 | 7 | | -0.692389 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.010794 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.010794 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017044 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.015497 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.012544 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.011431 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017044 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.011431 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.012544 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.020193 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.017724 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.031977 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.020964 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017044 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.012544 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.011431 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.015497 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017044 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.012544 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.011431 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.013561 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.013561 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.013561 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.013561 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.027060 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.011275 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.020193 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.031977 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.017724 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.020964 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.027060 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.011275 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.010477 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010831 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.008822 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010477 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | 1772 | -0.008032 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038304 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.011794 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.010477 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010831 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.010611 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | 0.011066 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038304 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.035153 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024089 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010831 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | 0.009542 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.015587 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.013579 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.034535 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.018242 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.013839 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.009807 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.035153 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024089 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010831 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | -0.009542 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.010611 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | -0.011066 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.008822 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.015587 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.034535 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.018242 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.013839 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.009807 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.011794 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010477 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | 2150 | 0.008032 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038304 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.013579 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038304 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.009807 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.009807 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.008140 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.009525 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.009129 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009342 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.030410 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.021524 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.008140 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.009525 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.008079 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010676 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.008079 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.009129 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009342 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.030410 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.021524 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010676 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.008079 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.008079 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.014009 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.014009 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.011114 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.011908 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.008329 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.008087 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.013240 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.011908 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.008329 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.013240 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.011908 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.008087 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.011114 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.011908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.007780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2989 %
Double Excitation Contribution : 79.7011 %
||T1||/||T2|| : 0.5047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.446409 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.557105 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.582427 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.189412 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.189412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.090109
Printed all double excitations greater than 0.178551
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9052716174 24.6336937944
2 0.9238992899 25.1405785487
3 1.1613032965 31.6006701856
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.547176379808107
@@ 4 2 -107.528548707270431
@@ 4 3 -107.291144700658847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9279 %
Double Excitation Contribution (+/-): 0.2176 % / 0.8545 %
||T1||/||T2|| : 9.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.701253 |
| 3 2 | 1 1 | 7 | | 0.701253 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005122 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005122 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007010 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005282 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004573 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004473 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004910 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008678 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005731 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006306 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005229 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009485 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004264 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008615 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014481 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009824 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004910 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008678 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006306 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005731 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005282 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004573 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007010 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004473 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006873 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008011 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006873 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.009930 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.013674 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005274 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005291 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005229 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009485 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014481 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004264 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008615 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.009824 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009930 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.013674 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005291 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005274 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004781 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004495 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005397 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006204 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017634 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005094 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006108 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005815 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005961 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016074 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.010060 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.018452 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010583 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012207 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005502 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004784 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006313 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008009 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007761 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006693 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012242 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.017722 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006482 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009535 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006927 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.004920 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010060 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.018452 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010583 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012207 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005502 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004784 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005815 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005961 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004781 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006313 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008009 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.012242 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017722 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006482 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009535 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006927 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004920 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005094 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006108 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004495 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005397 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006204 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016074 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006693 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017634 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007761 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.004567 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.004862 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004539 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004543 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014808 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010432 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.004567 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004862 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004262 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004539 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004543 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014808 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.010432 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004262 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006758 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006758 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005409 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.004829 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004648 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004509 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004296 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007099 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006081 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004648 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005409 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007099 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006081 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004509 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004296 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.004142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8276 %
Double Excitation Contribution (+/-): 0.2254 % / 0.9470 %
||T1||/||T2|| : 9.1813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.701743 |
| 3 2 | 1 1 | 7 | | -0.701743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008200 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.004787 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005451 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005451 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007257 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005520 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004803 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | 0.004614 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007257 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | -0.004614 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.005949 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.010402 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | 0.004378 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.008990 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.015695 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.010481 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007257 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004614 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005520 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004803 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007257 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004614 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.006152 |
| 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | 0.004440 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005114 |
| 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | -0.004440 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.010876 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.014442 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005652 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005351 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005949 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010402 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015695 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004378 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008990 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010481 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010876 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.014442 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.005351 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005652 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005344 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005543 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005162 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004589 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005344 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006310 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.020708 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005022 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006036 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005344 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005543 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005910 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006095 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.017616 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009734 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.018566 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010291 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012082 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005543 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.004849 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006224 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.007929 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008859 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006501 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.011973 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.017713 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.006347 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.009505 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007017 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.004997 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009734 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.018566 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010291 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012082 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005543 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004849 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005910 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006095 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005162 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006224 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007929 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011973 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.017713 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006347 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009505 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007017 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004997 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005022 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006036 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004589 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005344 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006310 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.017616 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006501 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020708 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008859 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.004997 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.004997 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.004588 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005002 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004367 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004360 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014758 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.010669 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.004588 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005002 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004357 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.004367 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | -0.004360 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.014758 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.010669 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004357 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006980 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006980 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.006289 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004510 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.004338 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.004508 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.007751 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.007869 |
| 6 5 3 1 | 5 6 1 2 | 19 20 | (-) 4780 | 0.004349 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004338 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006289 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007751 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007869 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004508 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004510 |
| 6 7 3 3 | 3 2 1 1 | 17 38 | (-) 5228 | -0.004349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.004331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0034 %
Double Excitation Contribution (+/-): 1.1371 % / 98.8594 %
||T1||/||T2|| : 0.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.002982 |
| 2 3 | 2 1 | 15 | | 0.002847 |
| 3 2 | 1 1 | 7 | | -0.002982 |
| 3 2 | 2 1 | 8 | | -0.002847 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.637462 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.637518 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.206065 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.206065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.001172
Printed all double excitations greater than 0.199997
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7075449786 19.2532782579
2 0.7353679976 20.0103811178
3 0.8190579609 22.2877008630
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.744903018589824
@@ 5 2 -107.717079999591036
@@ 5 3 -107.633390036315390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4071 %
Double Excitation Contribution : 4.5929 %
||T1||/||T2|| : 4.5577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.828218 |
| 5 1 | 1 2 | 15 | | -0.399596 |
| 6 2 | 1 1 | 29 | | -0.210898 |
| 7 3 | 1 1 | 37 | | -0.210898 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.047979 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.050411 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.089325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8711 %
Double Excitation Contribution : 5.1289 %
||T1||/||T2|| : 4.3008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.399594 |
| 1 5 | 2 1 | 46 | | 0.405913 |
| 5 1 | 1 2 | 15 | | 0.787222 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058645 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.073562 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.046234 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.046234 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.045561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194804
Printed all double excitations greater than 0.045294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7447 %
Double Excitation Contribution : 5.2553 %
||T1||/||T2|| : 4.2460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.878575 |
| 5 1 | 1 2 | 15 | | -0.363967 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.050572 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.064164 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.064164 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.050572 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.081300 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.054334 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.051221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194674
Printed all double excitations greater than 0.045849
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6489698606 17.6593682185
2 0.6926894162 18.8490378432
3 0.7209449845 19.6179109681
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.803478136532050
@@ 5 2 -107.759758580938396
@@ 5 3 -107.731503012646584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2902 %
Double Excitation Contribution (+/-): 0.1434 % / 0.5663 %
||T1||/||T2|| : 11.8274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.711405 |
| 1 5 | 2 1 | 46 | | -0.218379 |
| 5 1 | 1 2 | 15 | | -0.547184 |
| 6 2 | 1 1 | 29 | | 0.213621 |
| 7 3 | 1 1 | 37 | | 0.213621 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003399 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004030 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008017 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005137 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004744 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006131 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004342 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.009259 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005200 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.007999 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.011673 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004527 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004654 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.011673 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004527 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009123 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.008440 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004147 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005736 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003481 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005984 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.009658 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004970 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009846 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.014523 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006465 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016222 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003823 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003880 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004970 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009846 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.014523 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005984 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006465 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016222 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003823 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003880 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.009658 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005736 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003481 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012677 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004633 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004416 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012677 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004633 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004416 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.010294 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008345 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003842 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003842 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004295 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003749 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006010 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007595 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.003873 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005735 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004615 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.006270 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003412 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006710 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.003940 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006068 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004734 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004328 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003582 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.011565 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007429 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010723 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003786 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003633 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007993 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003639 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006066 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003461 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005575 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.009764 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005311 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003612 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005801 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007690 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005079 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004655 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004469 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005575 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.011565 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004734 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004328 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003582 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007429 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010723 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003786 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003633 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007993 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003461 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003639 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006066 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.009764 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005311 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003612 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005801 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005575 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007690 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005079 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004655 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004469 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005575 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004469 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2840 %
Double Excitation Contribution (+/-): 0.1710 % / 0.5450 %
||T1||/||T2|| : 11.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.259386 |
| 5 1 | 1 2 | 15 | | -0.221540 |
| 6 2 | 1 1 | 29 | | -0.622695 |
| 6 2 | 2 1 | 30 | | 0.207654 |
| 7 3 | 1 1 | 37 | | -0.622695 |
| 7 3 | 2 1 | 38 | | 0.207654 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.004074 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.003432 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004364 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003460 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005059 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009503 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004526 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.011958 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005676 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003779 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003463 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004223 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003627 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003877 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004201 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.011707 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006637 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007228 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008948 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003983 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005647 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004075 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004113 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012656 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003456 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004223 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.003627 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003877 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004201 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.011707 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.007228 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.008948 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.003983 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.005647 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004075 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004113 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006637 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003456 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008935 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009503 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007336 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004526 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004227 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012656 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005059 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.011958 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005676 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003779 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003463 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.003680 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003864 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003975 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007844 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.007844 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003637 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004938 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008671 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004601 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.008671 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004601 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003975 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005017 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005702 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007374 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004393 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.006696 |
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003680 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004938 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006012 |
| 5 1 2 2 | 11 8 1 1 | 27 22 | (-) 3945 | 0.003407 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008224 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005135 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010262 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.004877 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.008427 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005007 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006489 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004197 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005063 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008224 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005063 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006181 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | 0.003407 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004202 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003621 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003864 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.008671 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004601 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003975 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007374 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004393 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007844 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.003637 |
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003680 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004938 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003975 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008671 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004601 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005017 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.005702 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.007844 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004938 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.006696 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008224 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005063 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | 0.003407 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006012 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006181 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005135 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010262 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005007 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006489 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004197 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008224 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005063 |
| 5 1 3 3 | 2 8 1 1 | 21 25 | (-) 5579 | -0.003407 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.004877 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.008427 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004202 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003621 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.003877 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.003877 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008935 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007336 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6004 %
Double Excitation Contribution (+/-): 0.2573 % / 1.1423 %
||T1||/||T2|| : 8.3934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.620682 |
| 1 5 | 2 1 | 46 | | 0.462638 |
| 5 1 | 1 2 | 15 | | 0.616093 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.024875 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.025343 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.025343 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023661
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5849113246 15.9162467838
2 0.7301604436 19.8686763650
3 0.9530622005 25.9341417146
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.867536672518781
@@ 6 2 -107.722287553595891
@@ 6 3 -107.499385796638236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3454 %
Double Excitation Contribution : 4.6546 %
||T1||/||T2|| : 4.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.949059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089682 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.048507 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.058166 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057127 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.056012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4918 %
Double Excitation Contribution : 4.5082 %
||T1||/||T2|| : 4.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.969033 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050174 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.059591 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.058512 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.050566 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.062229 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.044084 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.044432 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4294 %
Double Excitation Contribution : 4.5706 %
||T1||/||T2|| : 4.5693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.967580 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048829 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057151 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048205 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076973 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046177 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.043334 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042758
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5322482909 14.4832127387
2 0.7221059468 19.6495023590
3 0.9434359957 25.6721993572
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.920199706270296
@@ 6 2 -107.730342050355205
@@ 6 3 -107.509012001440937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9819 %
Double Excitation Contribution (+/-): 0.2019 % / 0.8163 %
||T1||/||T2|| : 9.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.955381 |
| 6 1 | 2 2 | 10 | | -0.260535 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025560 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031033 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021733 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.024518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1868 % / 1.0462 %
||T1||/||T2|| : 8.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.984235 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025379 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.030037 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030461 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025507 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.036624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6382 %
Double Excitation Contribution (+/-): 0.2909 % / 1.0709 %
||T1||/||T2|| : 8.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.971533 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029346 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024344 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.028447 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028177 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.030251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023339
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5849113246 15.9162467838
2 0.7301604436 19.8686763650
3 0.9530622005 25.9341417146
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.867536672518781
@@ 7 2 -107.722287553595876
@@ 7 3 -107.499385796638236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3454 %
Double Excitation Contribution : 4.6546 %
||T1||/||T2|| : 4.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.949059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.058166 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057127 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089682 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.048507 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.056012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4918 %
Double Excitation Contribution : 4.5082 %
||T1||/||T2|| : 4.6024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.969033 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.050566 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.058512 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.062229 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.059591 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050174 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.044084 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.044432 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4294 %
Double Excitation Contribution : 4.5706 %
||T1||/||T2|| : 4.5693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.967580 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048829 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046177 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.043334 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058199 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048205 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057151 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042758
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5322482909 14.4832127387
2 0.7221059468 19.6495023590
3 0.9434359957 25.6721993572
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.920199706270296
@@ 7 2 -107.730342050355191
@@ 7 3 -107.509012001440937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9819 %
Double Excitation Contribution (+/-): 0.2019 % / 0.8163 %
||T1||/||T2|| : 9.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.955381 |
| 7 1 | 2 2 | 10 | | -0.260535 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031033 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021733 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025560 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.024518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.1868 % / 1.0462 %
||T1||/||T2|| : 8.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.984235 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025507 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030461 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.030037 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025379 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.036624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6382 %
Double Excitation Contribution (+/-): 0.2909 % / 1.0709 %
||T1||/||T2|| : 8.5107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.971533 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028177 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.030251 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024344 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029346 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.028447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023339
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7543474436 20.5268381166
2 0.7595528517 20.6684844758
3 1.2273246161 33.3972016794
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.698100553529713
@@ 8 2 -107.692895145452226
@@ 8 3 -107.225123381055042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4135 %
Double Excitation Contribution : 2.5865 %
||T1||/||T2|| : 6.1370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.672397 |
| 7 2 | 1 1 | 7 | | 0.672397 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010619 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006843 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012114 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008009 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008902 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014042 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008902 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.011909 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008106 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010724 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010724 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008106 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.006810 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010619 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006843 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012114 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014042 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008902 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008009 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008902 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.011909 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.006810 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008294 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007164 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006817 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018560 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010160 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007618 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007460 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.016898 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.011314 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007582 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011373 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018560 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010160 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007618 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010415 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.014234 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.007750 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016898 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007582 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.006861 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.017900 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009235 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009266 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009266 |
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006864 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.017900 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009235 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006864 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011400 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008294 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007164 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006817 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007618 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.016898 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016898 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.011314 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007582 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011373 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018560 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010160 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018560 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010160 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010415 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.014234 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007618 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.007750 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007460 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007582 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009266 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.006861 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009266 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.017900 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009235 |
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006864 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.017900 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009235 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006864 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011400 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010619 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006508 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006843 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.029419 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015249 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008244 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008902 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007006 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.014792 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.021384 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021504 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009216 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009051 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008902 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009118 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012114 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.013062 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.010618 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.020461 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008174 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013437 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.011909 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.006965 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.012887 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009831 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007445 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.006965 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010619 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006508 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006843 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021504 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009216 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009051 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008902 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.014792 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.021384 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012114 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.029419 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015249 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008244 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008902 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007006 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.020461 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.013062 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.010618 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008174 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013437 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.011909 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.012887 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009831 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007445 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4515 %
Double Excitation Contribution : 3.5485 %
||T1||/||T2|| : 5.2135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.673418 |
| 7 2 | 1 1 | 7 | | 0.673418 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.057838 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.057838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196419
Printed all double excitations greater than 0.037675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5047 %
Double Excitation Contribution : 5.4953 %
||T1||/||T2|| : 4.1470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.827031 |
| 6 3 | 2 1 | 16 | | 0.344981 |
| 7 2 | 2 1 | 8 | | 0.344978 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.051297 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.051297 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.048684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194427
Printed all double excitations greater than 0.046884
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7226808899 19.6651473565
2 0.7506628783 20.4265759942
3 1.1636421199 31.6643128064
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.729767107260059
@@ 8 2 -107.701785118844981
@@ 8 3 -107.288805877306913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.1402 % / 0.5479 %
||T1||/||T2|| : 12.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669228 |
| 6 3 | 2 1 | 16 | | -0.212275 |
| 7 2 | 1 1 | 7 | | 0.669228 |
| 7 2 | 2 1 | 8 | | -0.212275 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004095 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003881 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005161 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004072 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004952 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003843 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004952 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004072 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003542 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004095 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008087 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005161 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005019 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003881 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003542 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004156 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003533 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003414 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009356 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005098 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004178 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005584 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004559 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005835 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004697 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005408 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007026 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003919 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008248 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003818 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006987 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006114 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005122 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003512 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008565 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004748 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003333 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005563 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006598 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003691 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003375 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005225 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004156 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003533 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003414 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008248 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005584 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003818 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004559 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005835 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004697 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009356 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005098 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005408 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007026 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004178 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003919 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004748 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006987 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006114 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003512 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005563 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006598 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003691 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003333 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008565 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003375 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005122 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005225 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003696 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004005 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005455 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004579 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003383 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.014369 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006002 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004004 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005935 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.006877 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006533 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010265 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010482 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004523 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004448 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004530 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004320 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006039 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004053 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006375 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004151 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005093 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009701 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003873 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006608 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.005994 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004187 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006436 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004763 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003815 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003696 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004005 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005455 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004579 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003383 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008087 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010482 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004523 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005019 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004448 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004530 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.005935 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.006877 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006533 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010265 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006039 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.014369 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006002 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004004 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009701 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004053 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006375 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004151 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005093 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003873 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006608 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.005994 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004187 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006436 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004763 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003815 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004320 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.003318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9267 %
Double Excitation Contribution (+/-): 0.1718 % / 0.9015 %
||T1||/||T2|| : 9.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676950 |
| 7 2 | 1 1 | 7 | | -0.676950 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.029837 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.029837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6395 %
Double Excitation Contribution (+/-): 0.5932 % / 42.7673 %
||T1||/||T2|| : 1.1429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | -0.730690 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.417033 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.134236 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.417034 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.134236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.150518
Printed all double excitations greater than 0.131697
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -108.4524479971681075
Iter. 1: Coupled cluster CC3 energy : -108.4617850591338879
Iter. 2: Coupled cluster CC3 energy : -108.4618994128299363
Iter. 3: Coupled cluster CC3 energy : -108.4620617140310799
Iter. 4: Coupled cluster CC3 energy : -108.4620642424029171
Iter. 5: Coupled cluster CC3 energy : -108.4620631473873260
Iter. 6: Coupled cluster CC3 energy : -108.4620634462297204
Iter. 7: Coupled cluster CC3 energy : -108.4620634560839250
CC3 energy converged to within 0.10D-07 is -108.462063456084
Final 2-norm of the CC vector function: 1.94571637D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4524479972
Total CC3 energy: -108.4620634561
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.819842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7306324942 19.8815215153
2 0.7543044482 20.5256681506
3 0.8179009165 22.2562160853
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.731430961908785
@@ 1 2 -107.707759007906134
@@ 1 3 -107.644162539556334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9703 %
Double Excitation Contribution : 6.0297 %
||T1||/||T2|| : 3.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.861147 |
| 1 1 | 2 2 | 15 | | 0.252582 |
| 5 5 | 1 1 | 41 | | 0.361732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060465 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071446 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057109 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071446 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057109 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1092 %
Double Excitation Contribution : 4.8908 %
||T1||/||T2|| : 4.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.418940 |
| 1 1 | 2 2 | 15 | | 0.276234 |
| 5 5 | 1 1 | 41 | | 0.796995 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.084087 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.054024 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056623 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4200 %
Double Excitation Contribution : 6.5800 %
||T1||/||T2|| : 3.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.869997 |
| 5 5 | 1 1 | 41 | | -0.380256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.078511 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.052688 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.052688 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.074219 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056995 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.074219 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193308
Printed all double excitations greater than 0.051303
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= 0.817901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.730630 19.881453
2 0.754303 20.525637
3 0.817899 22.256170
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.644164229948942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9703 %
Double Excitation Contribution : 6.0297 %
||T1||/||T2|| : 3.9477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.861152 |
| 1 1 | 2 2 | 15 | | 0.252577 |
| 5 5 | 1 1 | 41 | | 0.361725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060465 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071446 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057109 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071446 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057109 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1092 %
Double Excitation Contribution : 4.8908 %
||T1||/||T2|| : 4.4098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.418946 |
| 1 1 | 2 2 | 15 | | 0.276228 |
| 5 5 | 1 1 | 41 | | 0.796994 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.084088 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.054024 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056623 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4200 %
Double Excitation Contribution : 6.5800 %
||T1||/||T2|| : 3.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.870000 |
| 5 5 | 1 1 | 41 | | -0.380248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.078511 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.052687 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.052687 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.074219 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056996 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.074219 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193308
Printed all double excitations greater than 0.051303
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= 0.754303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.730645 19.881863
2 0.754303 20.525635
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.707760238249293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9971 %
Double Excitation Contribution : 6.0029 %
||T1||/||T2|| : 3.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.861312 |
| 1 1 | 2 2 | 15 | | 0.252552 |
| 5 5 | 1 1 | 41 | | 0.361731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060209 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071231 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057033 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071231 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057033 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193904
Printed all double excitations greater than 0.049002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1258 %
Double Excitation Contribution : 4.8742 %
||T1||/||T2|| : 4.4177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.419347 |
| 1 1 | 2 2 | 15 | | 0.276128 |
| 5 5 | 1 1 | 41 | | 0.796954 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.083873 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.053905 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.056478 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044155
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.730645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.730650 19.882003
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.731413273373548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0073 %
Double Excitation Contribution : 5.9927 %
||T1||/||T2|| : 3.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.861364 |
| 1 1 | 2 2 | 15 | | 0.252578 |
| 5 5 | 1 1 | 41 | | 0.361729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060116 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.071146 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057003 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.071146 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057003 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.052204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048960
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.811422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6510627021 17.7163173312
2 0.7167743120 19.5044211965
3 0.8096609378 22.0319948588
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.811000754000872
@@ 1 2 -107.745289144054809
@@ 1 3 -107.652402518265745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0372 %
Double Excitation Contribution (+/-): 0.2840 % / 0.6787 %
||T1||/||T2|| : 10.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.783039 |
| 1 1 | 2 2 | 15 | | -0.205439 |
| 5 5 | 1 1 | 41 | | -0.548528 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.021044 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.021044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2924 %
Double Excitation Contribution (+/-): 0.3643 % / 1.3432 %
||T1||/||T2|| : 7.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.556864 |
| 1 1 | 2 2 | 15 | | 0.502093 |
| 5 5 | 1 1 | 41 | | 0.640652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026191 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.036070 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028295 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7285 %
Double Excitation Contribution (+/-): 0.5060 % / 1.7655 %
||T1||/||T2|| : 6.5593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.827946 |
| 5 5 | 1 1 | 41 | | -0.506742 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.043515 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032041 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032041 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036074 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030143
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= 0.809661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651061 17.716271
2 0.716770 19.504313
3 0.809656 22.031848
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 -107.652407908026632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0372 %
Double Excitation Contribution (+/-): 0.2840 % / 0.6787 %
||T1||/||T2|| : 10.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.783046 |
| 1 1 | 2 2 | 15 | | -0.205434 |
| 5 5 | 1 1 | 41 | | -0.548520 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.021045 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.021045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2924 %
Double Excitation Contribution (+/-): 0.3643 % / 1.3433 %
||T1||/||T2|| : 7.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.556858 |
| 1 1 | 2 2 | 15 | | 0.502086 |
| 5 5 | 1 1 | 41 | | 0.640663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026191 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.036070 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028295 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7286 %
Double Excitation Contribution (+/-): 0.5060 % / 1.7655 %
||T1||/||T2|| : 6.5593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.827953 |
| 5 5 | 1 1 | 41 | | -0.506733 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.043516 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032041 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032041 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.036074 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.036074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030143
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= 0.716770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651061 17.716272
2 0.716759 19.504011
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.745304206708781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0417 %
Double Excitation Contribution (+/-): 0.2823 % / 0.6760 %
||T1||/||T2|| : 10.1662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.783036 |
| 1 1 | 2 2 | 15 | | -0.205467 |
| 5 5 | 1 1 | 41 | | -0.548572 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.020977 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.020977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3029 %
Double Excitation Contribution (+/-): 0.3619 % / 1.3351 %
||T1||/||T2|| : 7.6109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.557136 |
| 1 1 | 2 2 | 15 | | 0.502010 |
| 5 5 | 1 1 | 41 | | 0.640564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026086 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.035877 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028181 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651060 17.716231
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.811003923004805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.2813 % / 0.6745 %
||T1||/||T2|| : 10.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.783082 |
| 1 1 | 2 2 | 15 | | -0.205448 |
| 5 5 | 1 1 | 41 | | -0.548546 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.020942 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.020942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.902175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6233263930 16.9615739672
2 0.7297665462 19.8579578717
3 0.8983004429 24.4439984882
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.838737063119353
@@ 2 2 -107.732296909902601
@@ 2 3 -107.563763013168114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9521 %
Double Excitation Contribution : 6.0479 %
||T1||/||T2|| : 3.9414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.952556 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052405 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.111703 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065669 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074752 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057376 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2356 %
Double Excitation Contribution : 5.7644 %
||T1||/||T2|| : 4.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.965350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067183 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055545 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069520 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.056027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0144 %
Double Excitation Contribution : 4.9856 %
||T1||/||T2|| : 4.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.968700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.052485 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.076473 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057620 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.052313 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044657
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= 0.898300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623326 16.961571
2 0.729764 19.857899
3 0.898301 24.444018
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.563762291536307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9521 %
Double Excitation Contribution : 6.0479 %
||T1||/||T2|| : 3.9414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.952556 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052404 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.111703 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065669 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074752 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057376 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2356 %
Double Excitation Contribution : 5.7644 %
||T1||/||T2|| : 4.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.965350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.067183 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055545 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069520 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.056027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0144 %
Double Excitation Contribution : 4.9856 %
||T1||/||T2|| : 4.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.968699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.052485 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.076473 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057620 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.052312 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044657
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= 0.729764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623379 16.962998
2 0.729773 19.858134
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.732290455652446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0085 %
Double Excitation Contribution : 5.9915 %
||T1||/||T2|| : 3.9611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.952874 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051929 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.110942 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065466 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.074173 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057174 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193916
Printed all double excitations greater than 0.048955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2995 %
Double Excitation Contribution : 5.7005 %
||T1||/||T2|| : 4.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.965686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096029 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.050677 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.066727 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055368 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.069011 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047752
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623412 16.963895
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.838651756964353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0405 %
Double Excitation Contribution : 5.9595 %
||T1||/||T2|| : 3.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.953055 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051665 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.110504 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.065342 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.073852 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057058 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048824
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.887854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5321980209 14.4818448236
2 0.7128019493 19.3963277077
3 0.8846850155 24.0735038615
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.929865435143881
@@ 2 2 -107.749261506793587
@@ 2 3 -107.577378440586827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
||T1||/||T2|| : 9.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955155 |
| 6 5 | 2 1 | 32 | | -0.258482 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023979 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035888 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028143 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3895 %
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
||T1||/||T2|| : 7.8162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.977714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034813 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027294 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034533 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
||T1||/||T2|| : 7.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.973348 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029335 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029289 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.026407 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
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= 0.884685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532195 14.481768
2 0.712796 19.396161
3 0.884681 24.073400
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.577382243612035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
||T1||/||T2|| : 9.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955155 |
| 6 5 | 2 1 | 32 | | -0.258482 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023979 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035888 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028143 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3895 %
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
||T1||/||T2|| : 7.8162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.977714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034813 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027294 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034533 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
||T1||/||T2|| : 7.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.973348 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029335 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029289 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | 0.026407 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
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= 0.712796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532231 14.482752
2 0.712785 19.395877
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.749278079274859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8334 %
Double Excitation Contribution (+/-): 0.2010 % / 0.9656 %
||T1||/||T2|| : 9.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955238 |
| 6 5 | 2 1 | 32 | | -0.258317 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023910 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035655 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028057 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.030009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4067 %
Double Excitation Contribution (+/-): 0.3352 % / 1.2581 %
||T1||/||T2|| : 7.8590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.977802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028444 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025677 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028359 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.034584 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027210 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034295 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025245
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532276 14.483972
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.929787277374643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8423 %
Double Excitation Contribution (+/-): 0.1997 % / 0.9580 %
||T1||/||T2|| : 9.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.955318 |
| 6 5 | 2 1 | 32 | | -0.258168 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023849 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035415 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.027963 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.029799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.902175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6233263930 16.9615739672
2 0.7297665462 19.8579578717
3 0.8983004429 24.4439984882
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.838737063119353
@@ 3 2 -107.732296909902601
@@ 3 3 -107.563763013168114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9521 %
Double Excitation Contribution : 6.0479 %
||T1||/||T2|| : 3.9414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.952556 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052405 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074752 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057376 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.111703 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065669 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2356 %
Double Excitation Contribution : 5.7644 %
||T1||/||T2|| : 4.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.965350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069520 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.056027 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067183 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0144 %
Double Excitation Contribution : 4.9856 %
||T1||/||T2|| : 4.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.968700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.076473 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.052313 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.052485 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057620 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044657
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= 0.898300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623326 16.961571
2 0.729764 19.857899
3 0.898301 24.444018
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.563762291536307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9521 %
Double Excitation Contribution : 6.0479 %
||T1||/||T2|| : 3.9414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.952556 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052404 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074752 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057376 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.111703 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065669 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2356 %
Double Excitation Contribution : 5.7644 %
||T1||/||T2|| : 4.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.965350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096896 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.051077 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069520 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.056027 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067183 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194150
Printed all double excitations greater than 0.048018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0144 %
Double Excitation Contribution : 4.9856 %
||T1||/||T2|| : 4.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.968699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.076473 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.052312 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.052485 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057620 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053823 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044657
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= 0.729764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623379 16.962998
2 0.729773 19.858134
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.732290455652446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0085 %
Double Excitation Contribution : 5.9915 %
||T1||/||T2|| : 3.9611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.952874 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051929 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.074173 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057174 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.110942 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065466 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193916
Printed all double excitations greater than 0.048955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2995 %
Double Excitation Contribution : 5.7005 %
||T1||/||T2|| : 4.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.965686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.096029 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | -0.050677 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.069011 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055835 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.066727 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047752
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623412 16.963895
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.838651756964353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0405 %
Double Excitation Contribution : 5.9595 %
||T1||/||T2|| : 3.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.953055 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.051665 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.073852 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057058 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.110504 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.065342 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.887854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5321980209 14.4818448236
2 0.7128019493 19.3963277077
3 0.8846850155 24.0735038615
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.929865435143881
@@ 3 2 -107.749261506793587
@@ 3 3 -107.577378440586827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
||T1||/||T2|| : 9.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955155 |
| 7 5 | 2 1 | 32 | | -0.258482 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035888 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028143 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023979 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3895 %
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
||T1||/||T2|| : 7.8162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.977714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034533 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027681 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034813 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
||T1||/||T2|| : 7.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.973348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029335 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.026407 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029289 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
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= 0.884685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532195 14.481768
2 0.712796 19.396161
3 0.884681 24.073400
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.577382243612035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.2024 % / 0.9734 %
||T1||/||T2|| : 9.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955155 |
| 7 5 | 2 1 | 32 | | -0.258482 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035888 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028143 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023979 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3895 %
Double Excitation Contribution (+/-): 0.3392 % / 1.2713 %
||T1||/||T2|| : 7.8162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.977714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028707 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025873 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028544 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034533 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027681 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034813 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4259 %
Double Excitation Contribution (+/-): 0.3761 % / 1.1980 %
||T1||/||T2|| : 7.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.973348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029335 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | 0.026407 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029289 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025093
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= 0.712796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532231 14.482752
2 0.712785 19.395877
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.749278079274859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8334 %
Double Excitation Contribution (+/-): 0.2010 % / 0.9656 %
||T1||/||T2|| : 9.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955238 |
| 7 5 | 2 1 | 32 | | -0.258317 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035655 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028057 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023910 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.030009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4067 %
Double Excitation Contribution (+/-): 0.3352 % / 1.2581 %
||T1||/||T2|| : 7.8590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.977802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028444 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | 0.025677 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.028359 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034295 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027592 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034584 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025245
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.532231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.532276 14.483972
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.929787277374643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8423 %
Double Excitation Contribution (+/-): 0.1997 % / 0.9580 %
||T1||/||T2|| : 9.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.955318 |
| 7 5 | 2 1 | 32 | | -0.258168 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035415 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.027963 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023849 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.029799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021519
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.170893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9157900186 24.9199140506
2 0.9188900452 25.0042700678
3 1.0833831013 29.4803538158
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.546273437527447
@@ 4 2 -107.543173410843266
@@ 4 3 -107.378680354794071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3315 %
Double Excitation Contribution : 4.6685 %
||T1||/||T2|| : 4.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689192 |
| 3 2 | 1 1 | 7 | | 0.689192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.050050 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047685 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047685 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.050050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2427 %
Double Excitation Contribution : 4.7573 %
||T1||/||T2|| : 4.4744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688884 |
| 3 2 | 1 1 | 7 | | -0.688884 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.044095 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.044095 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.044095 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8353 %
Double Excitation Contribution : 96.1647 %
||T1||/||T2|| : 0.1997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.186540 |
| 8 5 | 1 1 | 21 | | 0.057231 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.607510 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.658141 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.202457 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.202457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.039168
Printed all double excitations greater than 0.196127
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= 1.083383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.915869 24.922055
2 0.918968 25.006391
3 1.085537 29.538971
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= 1.085537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.915868 24.922034
2 0.918967 25.006371
3 1.085486 29.537569
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.376577751417699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3606 %
Double Excitation Contribution : 4.6394 %
||T1||/||T2|| : 4.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689297 |
| 3 2 | 1 1 | 7 | | 0.689297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049878 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047515 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047515 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2741 %
Double Excitation Contribution : 4.7259 %
||T1||/||T2|| : 4.4900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688997 |
| 3 2 | 1 1 | 7 | | -0.688997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.043927 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.043927 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.043927 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9480 %
Double Excitation Contribution : 96.0520 %
||T1||/||T2|| : 0.2027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.189466 |
| 8 5 | 1 1 | 21 | | 0.057434 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.607592 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.656697 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.202743 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.202743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.039739
Printed all double excitations greater than 0.196012
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= 0.918967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916013 24.925982
2 0.919110 25.010245
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= 0.919110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916013 24.925980
2 0.919110 25.010244
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.542953871222011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4103 %
Double Excitation Contribution : 4.5897 %
||T1||/||T2|| : 4.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689476 |
| 3 2 | 1 1 | 7 | | 0.689476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049583 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047220 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047220 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3276 %
Double Excitation Contribution : 4.6724 %
||T1||/||T2|| : 4.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689190 |
| 3 2 | 1 1 | 7 | | -0.689190 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.043639 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.043639 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.043639 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043231
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916014 24.926011
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.546049389464585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4103 %
Double Excitation Contribution : 4.5897 %
||T1||/||T2|| : 4.5594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689476 |
| 3 2 | 1 1 | 7 | | 0.689476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049583 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047220 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047220 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.161303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9022908577 24.5525831990
2 0.9205010808 25.0481085762
3 1.0648761170 28.9767531555
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.559772598346839
@@ 4 2 -107.541562375250891
@@ 4 3 -107.397187339091573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6396 %
Double Excitation Contribution (+/-): 0.2791 % / 1.0813 %
||T1||/||T2|| : 8.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700277 |
| 3 2 | 1 1 | 7 | | 0.700277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005250 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005250 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007531 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006560 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005433 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005281 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009305 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005800 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006687 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005840 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010205 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009072 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017427 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011216 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005281 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009305 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006687 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005800 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006560 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005433 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007531 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007624 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008947 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007624 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012361 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016566 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006194 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006466 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005840 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010205 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017427 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009072 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011216 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012361 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016566 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006466 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006194 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004913 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005189 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005762 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006525 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020538 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005339 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006316 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006006 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006268 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018631 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011759 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021446 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012868 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014434 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005948 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005195 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006591 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008354 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008228 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007051 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014571 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020426 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007333 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010421 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007348 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005218 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011759 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021446 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012868 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014434 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005948 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005195 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006006 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006268 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004913 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006591 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008354 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014571 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020426 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007333 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010421 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007348 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005218 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005339 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006316 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005189 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005762 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006525 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018631 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007051 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020538 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008228 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005307 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005290 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004702 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004748 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018147 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012103 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005307 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005290 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004702 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004748 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018147 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012103 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006919 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006919 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006097 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005230 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005599 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005515 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004918 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007941 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006512 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005599 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006097 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007941 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006512 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005515 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004918 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.004665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5046 %
Double Excitation Contribution (+/-): 0.2914 % / 1.2040 %
||T1||/||T2|| : 8.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700602 |
| 3 2 | 1 1 | 7 | | -0.700602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008631 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005532 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005603 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005603 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007754 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006901 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005684 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007754 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006590 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011158 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009475 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019053 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.012018 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007754 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006901 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005684 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007754 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007252 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005533 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013506 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017637 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006637 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006606 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006590 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011158 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019053 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009475 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.012018 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013506 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017637 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006606 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006637 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005747 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006038 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005253 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005294 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005747 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006630 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023536 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005276 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006241 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005747 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006038 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006117 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006428 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020375 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011542 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021637 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012670 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014419 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006038 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005288 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006520 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008285 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009417 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006861 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014414 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020511 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007230 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010397 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007454 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011542 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021637 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012670 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014419 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006038 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005288 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006117 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006428 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005253 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006520 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008285 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014414 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020511 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007230 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010397 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007454 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005306 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005276 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006241 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005294 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005747 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006630 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020375 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006861 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023536 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009417 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005306 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005306 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005428 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005551 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018531 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012575 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005428 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005551 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018531 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012575 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007191 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007191 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007084 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004931 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005289 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005187 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008665 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008419 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005289 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007084 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008665 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008419 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005187 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.004892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0081 %
Double Excitation Contribution (+/-): 0.9900 % / 99.0020 %
||T1||/||T2|| : 0.0090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.006157 |
| 3 2 | 1 1 | 7 | | -0.006157 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.616802 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.664046 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.208114 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.208114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.001795
Printed all double excitations greater than 0.199992
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= 1.064876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902357 24.554388
2 0.920585 25.050395
3 1.067339 29.043773
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= 1.067339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902359 24.554450
2 0.920587 25.050457
3 1.067278 29.042115
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.394785346354610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6497 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0734 %
||T1||/||T2|| : 8.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700312 |
| 3 2 | 1 1 | 7 | | 0.700312 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005249 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005249 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007521 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006516 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005404 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005274 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009292 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005800 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006675 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005821 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010186 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009063 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017304 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011173 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005274 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009292 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006675 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005800 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006516 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005404 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007521 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007603 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008919 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007603 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012272 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016477 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006176 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006425 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005821 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010186 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017304 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009063 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011173 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012272 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016477 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006425 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006176 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004909 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005166 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005754 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006520 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020435 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005338 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006317 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006003 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006266 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018539 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011688 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021336 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012786 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014357 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005936 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005185 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006590 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008352 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008227 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007048 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014481 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020330 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007302 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010392 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007339 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005209 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011688 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021336 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012786 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014357 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005936 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005185 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006003 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006266 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004909 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006590 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008352 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014481 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020330 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007302 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010392 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007339 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005209 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005338 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006317 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005166 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005754 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006520 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018539 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007048 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020435 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008227 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005288 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005281 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004699 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004743 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018031 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012059 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005288 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005281 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004699 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004743 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018031 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012059 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006918 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006918 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006077 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005217 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005571 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005490 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004900 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007919 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006504 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005571 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006077 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007919 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006504 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005490 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004900 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.004648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5161 %
Double Excitation Contribution (+/-): 0.2890 % / 1.1949 %
||T1||/||T2|| : 8.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700643 |
| 3 2 | 1 1 | 7 | | -0.700643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008629 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005507 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005603 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005603 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007744 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006850 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005655 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007744 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006573 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011139 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009464 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.018923 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.011971 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007744 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006850 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005655 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007744 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007215 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005523 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013412 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017537 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006618 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006561 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006573 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011139 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018923 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009464 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011971 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013412 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017537 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006561 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006618 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005738 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006024 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005250 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005272 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005738 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006625 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023431 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005274 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006242 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005738 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006024 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006113 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006425 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020280 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011465 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021518 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012582 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014334 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006024 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005277 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006518 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008281 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009412 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006858 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014315 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020405 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007199 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010368 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007444 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005296 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011465 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021518 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012582 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014334 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006024 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005277 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006113 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006425 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005250 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006518 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008281 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014315 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020405 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007199 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010368 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007444 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005296 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005274 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006242 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005272 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005738 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006625 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020280 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006858 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023431 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009412 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005296 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005296 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005412 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005539 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018396 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012517 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005412 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005539 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018396 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012517 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007189 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007189 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007065 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004919 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005265 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005167 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008643 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008409 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005265 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007065 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008643 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008409 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005167 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.004873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0076 %
Double Excitation Contribution (+/-): 0.9955 % / 98.9969 %
||T1||/||T2|| : 0.0087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.005980 |
| 3 2 | 1 1 | 7 | | -0.005980 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.617381 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.662764 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.208477 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.208477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.001749
Printed all double excitations greater than 0.199992
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= 0.920587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902461 24.557208
2 0.920712 25.053851
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= 0.920712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902461 24.557210
2 0.920712 25.053854
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.541351241110036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6639 %
Double Excitation Contribution (+/-): 0.2738 % / 1.0623 %
||T1||/||T2|| : 8.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700361 |
| 3 2 | 1 1 | 7 | | 0.700361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005241 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005241 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007504 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006454 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005366 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005263 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009273 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005799 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006663 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005798 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010165 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009051 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017124 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011101 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005263 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009273 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006663 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005799 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006454 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005366 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007504 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007581 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008892 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007581 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012143 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016341 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006141 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006366 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005798 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010165 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017124 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009051 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011101 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012143 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016341 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006366 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006141 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004905 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005143 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005744 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006512 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020313 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005334 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006315 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005996 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006260 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018428 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011590 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021181 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012673 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014251 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005918 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005173 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006585 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008344 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008217 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007042 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014353 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020191 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007267 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010360 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007324 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005198 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011590 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021181 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012673 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014251 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005918 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005173 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005996 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006260 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004905 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006585 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008344 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014353 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020191 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007267 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010360 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007324 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005198 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005334 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006315 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005143 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005744 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006512 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018428 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007042 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020313 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008217 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005258 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005268 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004700 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004739 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017843 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011979 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005258 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005268 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004700 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004739 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017843 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011979 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006909 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006909 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006054 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005205 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005528 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005441 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004875 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007891 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006493 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005528 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006054 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007891 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006493 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005441 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004875 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.004624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5323 %
Double Excitation Contribution (+/-): 0.2857 % / 1.1820 %
||T1||/||T2|| : 8.1936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700701 |
| 3 2 | 1 1 | 7 | | -0.700701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008611 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | 0.005478 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005593 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005593 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007728 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006782 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005616 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007728 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006547 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011116 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.009453 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.018718 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.011893 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007728 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006782 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005616 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007728 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.007167 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005512 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.013275 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.017378 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006579 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006498 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006547 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011116 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018718 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009453 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011893 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013275 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017378 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006498 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006579 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005727 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.006004 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005248 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005248 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005727 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006618 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.023300 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005271 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006240 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005727 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.006004 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.006106 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | -0.006420 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020164 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.011362 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.021361 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012463 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014223 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.006004 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.005265 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.006513 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.008273 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.009400 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.006852 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014181 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020263 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007163 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010336 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.007429 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005285 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011362 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021361 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012463 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014223 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.006004 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005265 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006106 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006420 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005248 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006513 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008273 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014181 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020263 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007163 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010336 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007429 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005285 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005271 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006240 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005248 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005727 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006618 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020164 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006852 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.023300 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009400 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005285 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005285 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.005377 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005519 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018182 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012423 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005377 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005519 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.018182 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.012423 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.007177 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.007177 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.007040 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.004907 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.005225 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005139 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.008612 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.008394 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005225 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007040 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.008612 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008394 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005139 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.004907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.004846
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902473 24.557528
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.559590883654380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6654 %
Double Excitation Contribution (+/-): 0.2735 % / 1.0612 %
||T1||/||T2|| : 8.5980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700366 |
| 3 2 | 1 1 | 7 | | 0.700366 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005242 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005242 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007501 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006448 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005362 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005260 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009270 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005798 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006660 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005794 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010162 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009050 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017111 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011097 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005260 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009270 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006660 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005798 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006448 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005362 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007501 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.007576 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008886 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.007576 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.012133 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.016329 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006139 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006361 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005794 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010162 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017111 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009050 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011097 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012133 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016329 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.006361 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006139 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004905 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005136 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005743 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006510 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020298 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005333 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006314 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005995 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006260 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018414 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011581 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021168 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012663 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014242 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005916 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005171 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006584 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008344 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008213 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007041 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.014342 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.020180 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007262 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.010355 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007323 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005196 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011581 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021168 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012663 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014242 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005916 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005171 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005995 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006260 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004905 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006584 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008344 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014342 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020180 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007262 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010355 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007323 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005196 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005333 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006314 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005136 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005743 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006510 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018414 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007041 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020298 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008213 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005255 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005266 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004699 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004739 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017827 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011972 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005255 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005266 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004699 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004739 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017827 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011972 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006910 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006910 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006051 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005203 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005523 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005437 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004872 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007887 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006492 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005523 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006051 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007887 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006492 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005437 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004872 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.004621
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.819058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7063181420 19.2198943352
2 0.7336177555 19.9627546080
3 0.8179317733 22.2570557406
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.755745314128177
@@ 5 2 -107.728445700588196
@@ 5 3 -107.644131682792917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5180 %
Double Excitation Contribution : 5.4820 %
||T1||/||T2|| : 4.1523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.818912 |
| 5 1 | 1 2 | 15 | | -0.406138 |
| 6 2 | 1 1 | 29 | | -0.211559 |
| 7 3 | 1 1 | 37 | | -0.211559 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051872 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053863 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5838 %
Double Excitation Contribution : 6.4162 %
||T1||/||T2|| : 3.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.407064 |
| 1 5 | 2 1 | 46 | | 0.392108 |
| 5 1 | 1 2 | 15 | | 0.781910 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064310 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081927 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054821 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054821 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3527 %
Double Excitation Contribution : 6.6473 %
||T1||/||T2|| : 3.7475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.877546 |
| 5 1 | 1 2 | 15 | | -0.346978 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.055675 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.075653 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.075653 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.055675 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.092158 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.061957 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051565
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= 0.817932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706318 19.219896
2 0.733617 19.962740
3 0.817931 22.257038
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.644132348732654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5180 %
Double Excitation Contribution : 5.4820 %
||T1||/||T2|| : 4.1523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.818913 |
| 5 1 | 1 2 | 15 | | -0.406137 |
| 6 2 | 1 1 | 29 | | -0.211559 |
| 7 3 | 1 1 | 37 | | -0.211559 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051872 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053863 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5838 %
Double Excitation Contribution : 6.4162 %
||T1||/||T2|| : 3.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.407062 |
| 1 5 | 2 1 | 46 | | 0.392107 |
| 5 1 | 1 2 | 15 | | 0.781912 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064310 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081927 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054821 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054821 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193477
Printed all double excitations greater than 0.050661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3527 %
Double Excitation Contribution : 6.6473 %
||T1||/||T2|| : 3.7475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.877547 |
| 5 1 | 1 2 | 15 | | -0.346975 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.055676 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.075653 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.075653 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.055676 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | -0.092158 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.061957 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051565
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= 0.733617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706353 19.220838
2 0.733639 19.963319
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.728424946185697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5432 %
Double Excitation Contribution : 5.4568 %
||T1||/||T2|| : 4.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.819045 |
| 5 1 | 1 2 | 15 | | -0.406268 |
| 6 2 | 1 1 | 29 | | -0.211489 |
| 7 3 | 1 1 | 37 | | -0.211489 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051775 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053766 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.099975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6205 %
Double Excitation Contribution : 6.3795 %
||T1||/||T2|| : 3.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.407244 |
| 1 5 | 2 1 | 46 | | 0.392154 |
| 5 1 | 1 2 | 15 | | 0.782033 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064138 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.081646 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054598 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054598 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.057004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193515
Printed all double excitations greater than 0.050515
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706366 19.221199
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.755697360666133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5504 %
Double Excitation Contribution : 5.4496 %
||T1||/||T2|| : 4.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.819099 |
| 5 1 | 1 2 | 15 | | -0.406278 |
| 6 2 | 1 1 | 29 | | -0.211466 |
| 7 3 | 1 1 | 37 | | -0.211466 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051742 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.053741 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.099873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194474
Printed all double excitations greater than 0.046689
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.720945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6488489934 17.6560792524
2 0.6917585706 18.8237082462
3 0.7204392574 19.6041494323
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.813214462729334
@@ 5 2 -107.770304885446237
@@ 5 3 -107.741624198710355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1611 %
Double Excitation Contribution (+/-): 0.1707 % / 0.6682 %
||T1||/||T2|| : 10.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.709516 |
| 1 5 | 2 1 | 46 | | -0.217005 |
| 5 1 | 1 2 | 15 | | -0.548778 |
| 6 2 | 1 1 | 29 | | 0.214108 |
| 7 3 | 1 1 | 37 | | 0.214108 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004332 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008258 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005511 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005230 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006223 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004443 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011225 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006218 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008256 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013286 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013286 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010639 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009170 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004424 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003742 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004003 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006170 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010358 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005187 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011157 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016387 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006864 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017481 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004271 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005187 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011157 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016387 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006170 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006864 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017481 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003742 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004271 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010358 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004003 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013888 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013888 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003961 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011128 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004093 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004093 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004881 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003965 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007949 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004069 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005764 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004805 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007438 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006857 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004615 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006769 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005169 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004804 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003802 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013229 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008238 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012383 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003976 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004123 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009021 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003764 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005983 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011021 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005835 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003776 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006458 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008546 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005511 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004820 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005983 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013229 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005169 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004804 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003802 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008238 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012383 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003976 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004123 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009021 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003764 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011021 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005835 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003776 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006458 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005983 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008546 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005511 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004820 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005983 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004820 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.003664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1683 %
Double Excitation Contribution (+/-): 0.2013 % / 0.6304 %
||T1||/||T2|| : 10.9196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.237494 |
| 5 1 | 1 2 | 15 | | -0.220017 |
| 6 2 | 1 1 | 29 | | -0.626425 |
| 6 2 | 2 1 | 30 | | 0.208780 |
| 7 3 | 1 1 | 37 | | -0.626425 |
| 7 3 | 2 1 | 38 | | 0.208780 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005133 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004993 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003743 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005341 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011062 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004815 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013784 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005988 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003955 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004168 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004169 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004476 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012485 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006884 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008686 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010650 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004321 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006137 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004305 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004308 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014426 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004168 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004169 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004476 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012485 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008686 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010650 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004321 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006137 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004305 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004308 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006884 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010655 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011062 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007718 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004815 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004382 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014426 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005341 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013784 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005988 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003955 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004103 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004161 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008497 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008497 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004200 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005240 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009283 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009283 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004161 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005572 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006152 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007960 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005000 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007067 |
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003995 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005240 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006875 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008750 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006065 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005347 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009111 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005360 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006950 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004409 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008750 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006521 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004466 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004020 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004103 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009283 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004161 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007960 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005000 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008497 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004200 |
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003995 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005240 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004161 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009283 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005572 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006152 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008497 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005240 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007067 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008750 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006875 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006521 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006065 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005360 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006950 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004409 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008750 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005347 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009111 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004466 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004020 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004169 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004169 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010655 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007718 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.003648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2477 %
Double Excitation Contribution (+/-): 0.3277 % / 1.4246 %
||T1||/||T2|| : 7.4878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.622033 |
| 1 5 | 2 1 | 46 | | 0.454164 |
| 5 1 | 1 2 | 15 | | 0.617665 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.028740 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.030112 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.030112 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026475
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= 0.720439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648849 17.656069
2 0.691758 18.823704
3 0.720438 19.604120
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.741625270023434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1611 %
Double Excitation Contribution (+/-): 0.1707 % / 0.6682 %
||T1||/||T2|| : 10.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.709517 |
| 1 5 | 2 1 | 46 | | -0.217005 |
| 5 1 | 1 2 | 15 | | -0.548779 |
| 6 2 | 1 1 | 29 | | 0.214105 |
| 7 3 | 1 1 | 37 | | 0.214105 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004332 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008258 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005511 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005230 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006223 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004443 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011225 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006218 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008256 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013286 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013286 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010639 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009170 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004424 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003742 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004003 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006170 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010358 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005187 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011157 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016387 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006864 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017481 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004270 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005187 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011157 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016387 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006170 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006864 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017481 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003742 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004270 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010358 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.004003 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013888 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013888 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003961 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011128 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004093 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004093 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004881 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003965 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007949 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004069 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005764 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004805 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007438 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006857 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004615 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006769 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005169 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004804 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003801 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013229 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008238 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012383 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003976 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004123 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009021 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003764 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005983 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011021 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005835 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003776 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006458 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008546 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005511 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004820 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005983 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013229 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005169 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004804 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003801 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008238 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012383 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003976 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004123 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009021 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003764 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011021 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005835 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003776 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006458 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005983 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008546 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005511 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004820 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005983 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004820 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.003664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1683 %
Double Excitation Contribution (+/-): 0.2013 % / 0.6304 %
||T1||/||T2|| : 10.9196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.237494 |
| 5 1 | 1 2 | 15 | | -0.220018 |
| 6 2 | 1 1 | 29 | | -0.626425 |
| 6 2 | 2 1 | 30 | | 0.208780 |
| 7 3 | 1 1 | 37 | | -0.626425 |
| 7 3 | 2 1 | 38 | | 0.208780 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005133 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004993 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003743 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005341 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011062 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004815 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013784 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005988 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003955 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004168 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004169 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004476 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012485 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006884 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008686 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010650 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004321 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006137 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004305 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004307 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014426 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004168 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004169 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004476 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012485 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008686 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010650 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004321 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006137 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004305 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004307 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006884 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010655 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011062 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007718 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004815 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004382 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014426 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005341 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013784 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005988 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003955 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004103 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004161 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008497 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008497 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004200 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005240 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009283 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009283 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004161 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005572 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006152 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007960 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005000 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007067 |
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003995 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005240 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006875 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008750 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006065 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011518 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005347 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009111 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005360 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006950 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004409 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008750 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006521 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004466 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004020 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004103 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009283 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004161 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007960 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005000 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008497 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004200 |
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003995 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005240 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004161 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009283 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005572 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006152 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008497 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005240 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007067 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008750 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006875 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006521 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006065 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011518 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005360 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006950 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004409 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008750 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005347 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009111 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004466 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004020 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004169 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004169 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010655 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007718 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.003648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2477 %
Double Excitation Contribution (+/-): 0.3277 % / 1.4246 %
||T1||/||T2|| : 7.4878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.622033 |
| 1 5 | 2 1 | 46 | | 0.454164 |
| 5 1 | 1 2 | 15 | | 0.617665 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.028740 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.030112 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.030112 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026475
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= 0.691758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648848 17.656052
2 0.691770 18.824032
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.770292986495321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1620 %
Double Excitation Contribution (+/-): 0.1704 % / 0.6676 %
||T1||/||T2|| : 10.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.709558 |
| 1 5 | 2 1 | 46 | | -0.217008 |
| 5 1 | 1 2 | 15 | | -0.548820 |
| 6 2 | 1 1 | 29 | | 0.214015 |
| 7 3 | 1 1 | 37 | | 0.214015 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004330 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008257 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005505 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005227 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006222 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004442 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011211 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006210 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008255 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013273 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004730 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004729 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013273 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004730 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010629 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009165 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004421 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003738 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006302 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003997 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006169 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010355 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005186 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011148 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016377 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006863 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017473 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004266 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005186 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011148 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016377 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006169 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006863 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017473 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003738 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004266 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010355 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006302 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003997 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013878 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004508 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013878 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004508 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003955 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011120 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008549 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004091 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004091 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004877 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003964 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006027 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007946 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004068 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005763 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004803 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007431 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006856 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004609 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006765 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005167 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004801 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003800 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013221 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008236 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012370 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003975 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004120 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009018 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006633 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003762 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005980 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011013 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005833 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003774 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006454 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008540 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005509 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004884 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004817 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005980 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013221 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005167 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004801 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003800 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008236 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012370 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003975 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004120 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009018 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003762 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006633 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011013 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005833 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003774 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006454 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005980 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008540 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005509 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004884 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004817 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005980 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004817 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.003662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1691 %
Double Excitation Contribution (+/-): 0.2010 % / 0.6298 %
||T1||/||T2|| : 10.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.237563 |
| 5 1 | 1 2 | 15 | | -0.220082 |
| 6 2 | 1 1 | 29 | | -0.626411 |
| 6 2 | 2 1 | 30 | | 0.208755 |
| 7 3 | 1 1 | 37 | | -0.626411 |
| 7 3 | 2 1 | 38 | | 0.208755 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.005126 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.004989 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.003742 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005340 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011050 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004814 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.013773 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005987 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003952 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004185 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004162 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004167 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004473 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012476 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006880 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.008673 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010638 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004319 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006134 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004304 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004307 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014412 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004185 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | -0.004162 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004167 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004473 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012476 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.008673 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | -0.010638 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004319 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006134 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004304 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.004307 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006880 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010640 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011050 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007716 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004814 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004381 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014412 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.005340 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.013773 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005987 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003952 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004101 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004160 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008493 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008493 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004199 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.005239 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009280 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004690 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009280 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004690 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004160 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005568 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006150 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007957 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004998 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.007065 |
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | 0.003994 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.005239 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006868 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008747 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006056 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.011511 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.005344 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.009108 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005359 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006948 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.004408 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.005259 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008747 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005259 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006518 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004465 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.004018 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004101 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009280 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004690 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004160 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007957 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004998 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008493 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.004199 |
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | 0.003994 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.005239 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004160 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009280 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004690 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005568 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.006150 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008493 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.005239 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.007065 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008747 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005259 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006868 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.006518 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006056 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011511 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.005359 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006948 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.004408 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008747 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.005259 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.005344 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.009108 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004465 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.004018 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004167 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004167 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010640 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007716 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.003646
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648850 17.656102
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.813213619478475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1635 %
Double Excitation Contribution (+/-): 0.1701 % / 0.6664 %
||T1||/||T2|| : 10.8881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.709570 |
| 1 5 | 2 1 | 46 | | -0.217002 |
| 5 1 | 1 2 | 15 | | -0.548837 |
| 6 2 | 1 1 | 29 | | 0.214005 |
| 7 3 | 1 1 | 37 | | 0.214005 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | 0.004327 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008256 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.005498 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005221 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006220 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.004441 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.011185 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.006195 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | -0.008254 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.013251 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | -0.004729 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004728 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.013251 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | -0.004729 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010608 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009156 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004417 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003731 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.006298 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003989 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006167 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.010350 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005183 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.011131 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.016356 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006861 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017461 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.003921 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004260 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005183 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.011131 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.016356 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006167 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006861 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017461 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.003921 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003731 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004260 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.010350 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.006298 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003989 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013861 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004714 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004507 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013861 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.004714 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004507 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.003944 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.011107 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008547 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.004088 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.004088 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004870 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003962 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | 0.006026 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.007942 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004066 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005762 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | 0.004801 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007416 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006855 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | 0.004599 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006755 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005162 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004795 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003798 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.013204 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008230 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.012347 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | -0.003974 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004114 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009009 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003885 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.006630 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.003760 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005976 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.010998 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005829 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003772 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006446 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008527 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.005503 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004882 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004813 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005976 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.013204 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005162 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004795 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003798 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008230 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.012347 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | -0.003974 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004114 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.009009 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.003760 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003885 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.006630 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.010998 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005829 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003772 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006446 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005976 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008527 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.005503 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004882 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004813 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005976 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004813 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.003658
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5841053908 15.8943162074
2 0.7301128050 19.8673800533
3 0.9486364665 25.8137113654
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.877958065313848
@@ 6 2 -107.731950651091452
@@ 6 3 -107.513426989587728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3195 %
Double Excitation Contribution : 5.6805 %
||T1||/||T2|| : 4.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102941 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053332 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067677 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062490 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4461 %
Double Excitation Contribution : 5.5539 %
||T1||/||T2|| : 4.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.963513 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054799 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069612 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067733 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055566 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.071293 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052505 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.049068 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2071 %
Double Excitation Contribution : 5.7929 %
||T1||/||T2|| : 4.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.961240 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065899 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057116 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.088430 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056699 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050589 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.068086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048137
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= 0.948636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584104 15.894272
2 0.730111 19.867343
3 0.948637 25.813739
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 -107.513425981722037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3195 %
Double Excitation Contribution : 5.6805 %
||T1||/||T2|| : 4.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102941 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053332 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067677 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062490 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4461 %
Double Excitation Contribution : 5.5539 %
||T1||/||T2|| : 4.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.963513 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054799 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069612 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067733 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055566 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.071293 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052505 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.049068 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2071 %
Double Excitation Contribution : 5.7929 %
||T1||/||T2|| : 4.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.961240 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065899 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057116 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.088430 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056699 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050589 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.068086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048137
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= 0.730111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584130 15.894974
2 0.730135 19.867997
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 -107.731927997009706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3870 %
Double Excitation Contribution : 5.6130 %
||T1||/||T2|| : 4.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944460 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102105 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.053107 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067056 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062248 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194306
Printed all double excitations greater than 0.047383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5214 %
Double Excitation Contribution : 5.4786 %
||T1||/||T2|| : 4.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.963911 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.054567 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.068921 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067108 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.055308 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.070576 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.051925 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | -0.048681 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046813
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584153 15.895603
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.877910780242232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4267 %
Double Excitation Contribution : 5.5733 %
||T1||/||T2|| : 4.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944663 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.101610 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052970 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066699 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062098 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.062092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047216
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.943436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5315398770 14.4639358163
2 0.7224591586 19.6591137400
3 0.9396949337 25.5703998821
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.930523579072286
@@ 6 2 -107.739604297506858
@@ 6 3 -107.522368522344962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
||T1||/||T2|| : 8.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.954192 |
| 6 1 | 2 2 | 10 | | -0.261269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028111 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035963 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023466 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027618 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4882 %
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
||T1||/||T2|| : 8.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.982824 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027680 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034966 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035186 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027971 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2547 %
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.969972 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034089 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028815 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.033262 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035016 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026453 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026422
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= 0.939695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531536 14.463819
2 0.722453 19.658949
3 0.939689 25.570251
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 -107.522373997952599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
||T1||/||T2|| : 8.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.954192 |
| 6 1 | 2 2 | 10 | | -0.261269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028111 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035963 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023466 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027618 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4882 %
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
||T1||/||T2|| : 8.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.982824 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027680 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034966 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035186 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027971 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2547 %
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.969972 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034089 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028815 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.033262 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035016 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026453 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026422
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= 0.722453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531579 14.464997
2 0.722451 19.658895
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.739612323248494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7858 %
Double Excitation Contribution (+/-): 0.2403 % / 0.9739 %
||T1||/||T2|| : 9.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.954301 |
| 6 1 | 2 2 | 10 | | -0.261096 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.028001 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035666 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023385 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027380 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.2252 % / 1.2673 %
||T1||/||T2|| : 8.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.982919 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027567 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034636 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.034875 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027848 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.041577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024433
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531617 14.466033
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.930446523331483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.2384 % / 0.9660 %
||T1||/||T2|| : 9.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.954387 |
| 6 1 | 2 2 | 10 | | -0.260967 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027917 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035451 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023322 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027212 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5841053908 15.8943162074
2 0.7301128050 19.8673800533
3 0.9486364665 25.8137113654
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.877958065313848
@@ 7 2 -107.731950651091466
@@ 7 3 -107.513426989587700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3195 %
Double Excitation Contribution : 5.6805 %
||T1||/||T2|| : 4.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067677 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062490 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102941 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053332 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4461 %
Double Excitation Contribution : 5.5539 %
||T1||/||T2|| : 4.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.963513 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055566 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067733 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.071293 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069612 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054799 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052505 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.049068 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2071 %
Double Excitation Contribution : 5.7929 %
||T1||/||T2|| : 4.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.961240 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056699 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050589 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.068086 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057116 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065899 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.088430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048137
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= 0.948636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584104 15.894272
2 0.730111 19.867343
3 0.948637 25.813739
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 -107.513425981722037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3195 %
Double Excitation Contribution : 5.6805 %
||T1||/||T2|| : 4.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067677 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062490 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102941 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053332 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4461 %
Double Excitation Contribution : 5.5539 %
||T1||/||T2|| : 4.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.963513 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055566 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067733 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.071293 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069612 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054799 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052505 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.049068 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2071 %
Double Excitation Contribution : 5.7929 %
||T1||/||T2|| : 4.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.961240 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058481 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056699 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050589 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.068086 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057116 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065899 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.088430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048137
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= 0.730111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584130 15.894974
2 0.730135 19.867997
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 -107.731927997009720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3870 %
Double Excitation Contribution : 5.6130 %
||T1||/||T2|| : 4.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944460 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067056 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062248 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102105 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.053107 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.194306
Printed all double excitations greater than 0.047383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5214 %
Double Excitation Contribution : 5.4786 %
||T1||/||T2|| : 4.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.963911 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.055308 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067108 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.070576 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.068921 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.054567 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.051925 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | -0.048681 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046813
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584153 15.895603
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.877910780242232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4267 %
Double Excitation Contribution : 5.5733 %
||T1||/||T2|| : 4.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944663 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066699 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062098 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.101610 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052970 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.062092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047216
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.943436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5315398770 14.4639358163
2 0.7224591586 19.6591137400
3 0.9396949337 25.5703998821
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.930523579072272
@@ 7 2 -107.739604297506872
@@ 7 3 -107.522368522344948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
||T1||/||T2|| : 8.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.954192 |
| 7 1 | 2 2 | 10 | | -0.261269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035963 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023466 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028111 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027618 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4882 %
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
||T1||/||T2|| : 8.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.982824 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027971 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035186 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034966 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027680 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2547 %
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.969972 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035016 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026453 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035420 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028815 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034089 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.033262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026422
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= 0.939695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531536 14.463819
2 0.722453 19.658949
3 0.939689 25.570251
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 -107.522373997952599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9846 %
||T1||/||T2|| : 8.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.954192 |
| 7 1 | 2 2 | 10 | | -0.261269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035963 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023466 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028111 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027618 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4882 %
Double Excitation Contribution (+/-): 0.2280 % / 1.2839 %
||T1||/||T2|| : 8.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.982824 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027971 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035186 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034966 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027680 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2547 %
Double Excitation Contribution (+/-): 0.3770 % / 1.3683 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.969972 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035016 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026453 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035420 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028815 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034089 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.033262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026422
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= 0.722453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531579 14.464997
2 0.722451 19.658895
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.739612323248494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7858 %
Double Excitation Contribution (+/-): 0.2403 % / 0.9739 %
||T1||/||T2|| : 9.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.954301 |
| 7 1 | 2 2 | 10 | | -0.261096 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035666 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023385 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.028001 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027380 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5075 %
Double Excitation Contribution (+/-): 0.2252 % / 1.2673 %
||T1||/||T2|| : 8.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.982919 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027848 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.034875 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034636 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027567 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.041577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024433
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531617 14.466033
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.930446523331483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.2384 % / 0.9660 %
||T1||/||T2|| : 9.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.954387 |
| 7 1 | 2 2 | 10 | | -0.260967 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035451 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023322 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027917 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027212 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.227325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7520289608 20.4637489897
2 0.7560569987 20.5733574752
3 1.2231838434 33.2845255211
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.710034495270847
@@ 8 2 -107.706006457421410
@@ 8 3 -107.238879612723935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9871 %
Double Excitation Contribution : 3.0129 %
||T1||/||T2|| : 5.6737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.671157 |
| 7 2 | 1 1 | 7 | | 0.671157 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011307 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006958 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013078 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008505 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008951 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014967 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008951 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012506 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008339 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011172 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011172 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008339 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007153 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011307 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006958 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013078 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014967 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008951 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008504 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008951 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012506 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007153 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008812 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007299 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007087 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019756 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010252 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007839 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008523 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018200 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012600 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.008005 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.013031 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019756 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010252 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007839 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011581 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015124 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008223 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018200 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.008005 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007716 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018971 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009610 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009645 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009645 |
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006993 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018971 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009610 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006993 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011841 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008812 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007299 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007087 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007839 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018200 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018200 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012600 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.008005 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.013031 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019756 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010252 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019756 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010252 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011581 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015124 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007839 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008223 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008523 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.008005 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009645 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007716 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009645 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018971 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009610 |
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006993 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018971 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009610 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006993 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011841 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011307 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006958 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034450 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015974 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008819 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008951 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017647 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.026126 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026143 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009511 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009731 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008951 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009891 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013078 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014211 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011149 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024499 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009220 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014268 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012506 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007331 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014219 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010703 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007951 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007331 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011307 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006958 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026143 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009511 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009731 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008951 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017647 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.026126 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013078 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034450 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015974 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008819 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008951 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024499 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014211 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011149 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009220 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014268 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012506 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014219 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010703 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007951 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.006943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5975 %
Double Excitation Contribution : 4.4025 %
||T1||/||T2|| : 4.6599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.670561 |
| 7 2 | 1 1 | 7 | | 0.670561 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071159 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9279 %
Double Excitation Contribution : 9.0721 %
||T1||/||T2|| : 3.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.750160 |
| 6 3 | 2 1 | 16 | | 0.396849 |
| 7 2 | 2 1 | 8 | | 0.396849 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.079541 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.063553 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.079542 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.063552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.190712
Printed all double excitations greater than 0.060240
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= 1.223184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752030 20.463781
2 0.756061 20.573470
3 1.223191 33.284715
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.238872656219328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9871 %
Double Excitation Contribution : 3.0129 %
||T1||/||T2|| : 5.6737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.671157 |
| 7 2 | 1 1 | 7 | | 0.671157 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011307 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006958 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013078 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008505 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008951 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014967 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008951 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012506 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008339 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011172 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011172 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008339 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007153 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011307 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006958 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013078 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014967 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008951 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008504 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008951 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012506 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007153 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008812 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007299 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007087 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019756 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010252 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007839 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008523 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018200 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012600 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.008005 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.013031 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019756 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010252 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007839 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011581 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015124 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008223 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018200 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.008005 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007716 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018971 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009610 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009645 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009645 |
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006993 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018971 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009610 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006993 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011841 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008812 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007299 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007087 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007839 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018200 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018200 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012600 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.008005 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.013031 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019756 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010252 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019756 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010252 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011581 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015124 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007839 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008223 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008523 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.008005 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009645 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007716 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009645 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018971 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009610 |
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006993 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018971 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009610 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006993 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011841 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011307 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006958 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034450 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015974 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008819 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008951 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017647 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.026126 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026143 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009511 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009731 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008951 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009891 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013078 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014211 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011149 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024499 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009220 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014268 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012506 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007331 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014219 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010703 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007951 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007331 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011307 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006958 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026143 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009511 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009731 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008951 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017647 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.026126 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013078 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034450 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015974 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008819 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008951 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024499 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014211 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011149 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009220 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014268 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012506 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014219 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010703 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007951 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.006943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5975 %
Double Excitation Contribution : 4.4025 %
||T1||/||T2|| : 4.6599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.670562 |
| 7 2 | 1 1 | 7 | | 0.670562 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071158 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9279 %
Double Excitation Contribution : 9.0721 %
||T1||/||T2|| : 3.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.750160 |
| 6 3 | 2 1 | 16 | | 0.396852 |
| 7 2 | 2 1 | 8 | | 0.396853 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.079542 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.063553 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.079544 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.063552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.190712
Printed all double excitations greater than 0.060240
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= 0.756061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752360 20.472765
2 0.756655 20.589623
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= 0.756655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752360 20.472759
2 0.756654 20.589609
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.705409210261038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0450 %
Double Excitation Contribution : 2.9550 %
||T1||/||T2|| : 5.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.671386 |
| 7 2 | 1 1 | 7 | | 0.671386 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006952 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012965 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008464 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008948 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014885 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008948 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012443 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008326 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011142 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011142 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008326 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007115 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006952 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012965 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014885 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008948 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008464 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008948 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012443 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007115 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008765 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007293 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.006960 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019646 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010250 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007826 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008384 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018056 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012395 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007973 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.012784 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019646 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010250 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007826 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011436 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015040 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008170 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018056 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007973 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007605 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018866 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009582 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009613 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009613 |
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006982 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018866 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009582 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006982 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011792 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008765 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007293 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.006960 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007826 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018056 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018056 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012395 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007973 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.012784 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019646 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010250 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019646 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010250 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011436 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015040 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007826 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008170 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008384 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007973 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009613 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007605 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009613 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018866 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009582 |
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006982 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018866 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009582 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006982 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011792 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006883 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006952 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033729 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015909 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008795 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008948 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006886 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017129 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025404 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.025488 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009489 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009702 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008948 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009759 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012965 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014100 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011127 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023826 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009082 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014192 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012443 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007321 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014034 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010570 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007882 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007321 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006883 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006952 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.025488 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009489 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009702 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008948 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017129 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025404 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012965 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033729 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015909 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008795 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008948 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006886 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023826 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014100 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011127 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009082 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014192 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012443 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014034 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010570 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007882 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.006876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7307 %
Double Excitation Contribution : 4.2693 %
||T1||/||T2|| : 4.7353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.671065 |
| 7 2 | 1 1 | 7 | | 0.671065 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068906 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041325
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.752360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752362 20.472802
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.709701801359643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0450 %
Double Excitation Contribution : 2.9550 %
||T1||/||T2|| : 5.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.671386 |
| 7 2 | 1 1 | 7 | | 0.671386 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006952 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012965 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008464 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008948 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014885 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008948 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012443 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008326 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011142 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011142 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008326 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007115 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006952 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012965 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014885 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008948 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008464 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008948 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012443 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007115 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008765 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007293 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.006960 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019646 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.010250 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007826 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.008384 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018056 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.012395 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007973 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.012784 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019646 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.010250 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007826 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011436 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.015040 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008170 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018056 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007973 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.007605 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018866 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009582 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009613 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009613 |
| 5 1 2 3 | 11 5 1 1 | 27 22 | 2178 | -0.006982 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018866 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009582 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006982 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011792 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008765 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007293 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.006960 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007826 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018056 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018056 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.012395 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007973 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.012784 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019646 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.010250 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019646 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.010250 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011436 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.015040 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007826 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008170 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.008384 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007973 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009613 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.007605 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009613 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018866 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009582 |
| 5 1 3 2 | 2 11 1 1 | 21 25 | 3812 | -0.006982 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018866 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009582 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006982 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011792 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006883 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006952 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033729 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015909 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.008795 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008948 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006886 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.017129 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025404 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.025488 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009489 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.009702 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008948 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.009759 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012965 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.014100 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.011127 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023826 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009082 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.014192 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012443 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.007321 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.014034 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010570 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007882 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.007321 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006883 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006952 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.025488 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009489 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.009702 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008948 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.017129 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025404 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012965 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033729 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015909 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.008795 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008948 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006886 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023826 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.014100 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.011127 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009082 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.014192 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012443 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.014034 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010570 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007882 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.009759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197023
Printed all double excitations greater than 0.006876
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.163642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7215602412 19.6346529539
2 0.7470079421 20.3271201208
3 1.0786302361 29.3510217755
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.740503214883574
@@ 8 2 -107.715055513969020
@@ 8 3 -107.383433219964544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1885 %
Double Excitation Contribution (+/-): 0.1713 % / 0.6402 %
||T1||/||T2|| : 11.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669227 |
| 6 3 | 2 1 | 16 | | -0.211242 |
| 7 2 | 1 1 | 7 | | 0.669227 |
| 7 2 | 2 1 | 8 | | -0.211242 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004403 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004072 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005490 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004153 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005152 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004042 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005152 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004153 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003708 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004403 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009783 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005490 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005328 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004072 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003708 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004412 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003605 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010001 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005160 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004341 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006201 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005211 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006283 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004743 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005936 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007454 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004098 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008891 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004037 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008455 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006990 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005570 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003806 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009119 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004651 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004966 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005911 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007067 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003900 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005453 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004412 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003605 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008891 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006201 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004037 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005211 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006283 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004743 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010001 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005160 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005936 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007454 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004341 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004098 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004966 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008455 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006990 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003806 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005911 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007067 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003900 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009119 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004651 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005570 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005453 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004257 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004280 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005833 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004845 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016693 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006276 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004265 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007240 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.008064 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008192 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012407 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012593 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004716 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004756 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004568 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004697 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006549 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004441 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006909 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004376 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005336 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011463 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004409 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006979 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006347 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004722 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007107 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005210 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004047 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004257 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004280 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005833 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004845 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009783 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012593 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004716 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005328 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004756 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004568 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007240 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.008064 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008192 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012407 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006549 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016693 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006276 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004265 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011463 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004441 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006909 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004376 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005336 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004409 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006979 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006347 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004722 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007107 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005210 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004047 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004697 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.003603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6545 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1340 %
||T1||/||T2|| : 8.5629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676146 |
| 7 2 | 1 1 | 7 | | -0.676146 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037022 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2056 %
Double Excitation Contribution (+/-): 0.9812 % / 85.8132 %
||T1||/||T2|| : 0.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | -0.344548 |
| 8 1 | 1 2 | 4 | | 0.104018 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.599388 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.599388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.072679
Printed all double excitations greater than 0.186327
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= 1.078630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721596 19.635625
2 0.747126 20.330329
3 1.080651 29.406000
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= 1.080651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721597 19.635650
2 0.747126 20.330332
3 1.080610 29.404894
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.381453445008134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1917 %
Double Excitation Contribution (+/-): 0.1704 % / 0.6379 %
||T1||/||T2|| : 11.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669252 |
| 6 3 | 2 1 | 16 | | -0.211190 |
| 7 2 | 1 1 | 7 | | 0.669252 |
| 7 2 | 2 1 | 8 | | -0.211190 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004395 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004067 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005483 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004153 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005149 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004040 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005149 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004153 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003704 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004395 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009736 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005483 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005323 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004067 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003704 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004405 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003604 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009989 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005160 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004339 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006181 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005201 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006273 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004743 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005925 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007447 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004095 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008878 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004035 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008414 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006974 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005564 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003799 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009108 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004649 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004962 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005905 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007059 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003898 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005450 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004405 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003604 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008878 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006181 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004035 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005201 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006273 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004743 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009989 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005160 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005925 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007447 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004339 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004095 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004962 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008414 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006974 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003799 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005905 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007059 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003898 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009108 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004649 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005564 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005450 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004239 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004275 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005826 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004837 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016633 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006270 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004262 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007199 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.008029 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008151 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012356 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012538 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004712 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004752 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004567 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004678 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006540 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004433 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006899 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004373 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005334 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011419 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004395 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006973 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006342 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004704 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007086 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005191 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004039 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004239 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004275 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005826 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004837 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009736 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012538 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004712 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005323 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004752 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004567 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007199 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.008029 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008151 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012356 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006540 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016633 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006270 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004262 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011419 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004433 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006899 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004373 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005334 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004395 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006973 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006342 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004704 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007086 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005191 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004039 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004678 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.003596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6628 %
Double Excitation Contribution (+/-): 0.2102 % / 1.1270 %
||T1||/||T2|| : 8.5899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676184 |
| 7 2 | 1 1 | 7 | | -0.676184 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036790 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5703 %
Double Excitation Contribution (+/-): 0.9759 % / 85.4538 %
||T1||/||T2|| : 0.3962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | -0.349756 |
| 8 1 | 1 2 | 4 | | 0.103827 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.597810 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.597810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.073676
Printed all double excitations greater than 0.185935
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= 0.747126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721742 19.639610
2 0.747564 20.342257
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= 0.747564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721743 19.639614
2 0.747564 20.342257
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.714499246490959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2036 %
Double Excitation Contribution (+/-): 0.1672 % / 0.6292 %
||T1||/||T2|| : 11.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669299 |
| 6 3 | 2 1 | 16 | | -0.211155 |
| 7 2 | 1 1 | 7 | | 0.669299 |
| 7 2 | 2 1 | 8 | | -0.211155 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004376 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004058 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005463 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004150 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005139 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004030 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005139 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004150 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003692 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004376 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009561 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005463 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005316 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004058 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003692 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004393 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003602 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009948 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005158 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004330 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006118 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005123 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006246 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004741 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005877 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007417 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004079 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008823 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004019 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008227 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006885 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005529 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003775 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009069 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004635 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004949 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005883 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007026 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003886 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005433 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004393 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003602 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008823 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006118 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004019 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005123 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006246 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004741 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009948 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005158 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005877 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007417 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004330 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004079 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004949 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008227 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006885 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003775 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005883 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007026 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003886 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009069 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004635 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005529 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005433 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004197 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004258 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005803 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004827 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016401 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006254 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004255 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007024 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.007876 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007961 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012124 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012331 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004701 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004746 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004565 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004648 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006496 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004409 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006865 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004369 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005329 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011210 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004347 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006950 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006316 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004656 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007029 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005152 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004021 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004197 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004258 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005803 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004827 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009561 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012331 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004701 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005316 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004746 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004565 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007024 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007876 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007961 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012124 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006496 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016401 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006254 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004255 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011210 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004409 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006865 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004369 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005329 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004347 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006950 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006316 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004656 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007029 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005152 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004021 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004648 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.003570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution (+/-): 0.2063 % / 1.1019 %
||T1||/||T2|| : 8.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676308 |
| 7 2 | 1 1 | 7 | | -0.676308 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035957 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721755 19.639946
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.740308697739323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2043 %
Double Excitation Contribution (+/-): 0.1670 % / 0.6287 %
||T1||/||T2|| : 11.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669303 |
| 6 3 | 2 1 | 16 | | -0.211149 |
| 7 2 | 1 1 | 7 | | 0.669303 |
| 7 2 | 2 1 | 8 | | -0.211149 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004373 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004057 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005461 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004149 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005139 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004030 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005139 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004149 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | -0.003691 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004373 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009550 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005461 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005315 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004057 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003691 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004392 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003602 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009945 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005158 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004329 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006115 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005120 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006243 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004741 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005875 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007415 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004079 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008821 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004019 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008219 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006883 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005529 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003773 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009066 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004635 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004948 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005881 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007025 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003885 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005433 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004392 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003602 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008821 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006115 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004019 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005120 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006243 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004741 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009945 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005158 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005875 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007415 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004329 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004079 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004948 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008219 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006883 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003773 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005881 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007025 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003885 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009066 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004635 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005529 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005433 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004191 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004257 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005802 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004825 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016388 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006253 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004255 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.007016 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.007868 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007953 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.012113 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012318 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004700 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004744 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004565 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004640 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006495 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004406 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006863 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004368 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005328 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.011200 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004343 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006948 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006315 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004651 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.007023 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005147 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004018 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004191 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004257 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005802 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004825 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009550 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012318 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004700 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005315 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004744 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004565 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.007016 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.007868 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007953 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.012113 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006495 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016388 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006253 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004255 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011200 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004406 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006863 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004368 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005328 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004343 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006948 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006315 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004651 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.007023 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005147 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004018 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.004640 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.003568
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.1321093206
Total MP2 energy: -108.4404066604
Total CC2 energy: -108.4417270035
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7324769 | 19.93171 | 160760.102 | 96.08 |
| ^1Ag | 2 | 0.7600082 | 20.68087 | 166802.509 | 97.07 |
| ^1Ag | 3 | 0.8171585 | 22.23601 | 179345.558 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6539518 | 17.79493 | 143525.821 | 99.38 |
| ^3Ag | 2 | 0.7180283 | 19.53854 | 157588.993 | 98.81 |
| ^3Ag | 3 | 0.8068984 | 21.95682 | 177093.731 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6281480 | 17.09278 | 137862.556 | 96.58 |
| ^1B3u | 2 | 0.7339665 | 19.97224 | 161087.027 | 96.41 |
| ^1B3u | 3 | 0.9069236 | 24.67865 | 199046.720 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5340200 | 14.53142 | 117203.834 | 99.23 |
| ^3B3u | 2 | 0.7165706 | 19.49888 | 157269.073 | 98.94 |
| ^3B3u | 3 | 0.8930732 | 24.30176 | 196006.906 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6281480 | 17.09278 | 137862.556 | 96.58 |
| ^1B2u | 2 | 0.7339665 | 19.97224 | 161087.027 | 96.41 |
| ^1B2u | 3 | 0.9069236 | 24.67865 | 199046.720 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5340200 | 14.53142 | 117203.834 | 99.23 |
| ^3B2u | 2 | 0.7165706 | 19.49888 | 157269.073 | 98.94 |
| ^3B2u | 3 | 0.8930732 | 24.30176 | 196006.906 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9261803 | 25.20265 | 203273.074 | 97.26 |
| ^1B1g | 2 | 0.9300731 | 25.30858 | 204127.442 | 97.35 |
| ^1B1g | 3 | 1.2354144 | 33.61734 | 271142.116 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9120989 | 24.81947 | 200182.558 | 99.20 |
| ^3B1g | 2 | 0.9314576 | 25.34625 | 204431.321 | 99.12 |
| ^3B1g | 3 | 1.2175632 | 33.13158 | 267224.229 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7114914 | 19.36067 | 156154.308 | 96.73 |
| ^1B1u | 2 | 0.7357953 | 20.02201 | 161488.405 | 95.88 |
| ^1B1u | 3 | 0.8162347 | 22.21088 | 179142.802 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6516524 | 17.73236 | 143021.174 | 99.45 |
| ^3B1u | 2 | 0.6976728 | 18.98464 | 153121.477 | 99.43 |
| ^3B1u | 3 | 0.7218478 | 19.64248 | 158427.286 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5878736 | 15.99685 | 129023.339 | 96.54 |
| ^1B2g | 2 | 0.7329449 | 19.94445 | 160862.812 | 96.68 |
| ^1B2g | 3 | 0.9568571 | 26.03741 | 210005.855 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5340961 | 14.53349 | 117220.535 | 99.16 |
| ^3B2g | 2 | 0.7256226 | 19.74519 | 159255.743 | 99.05 |
| ^3B2g | 3 | 0.9468082 | 25.76396 | 207800.387 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5878736 | 15.99685 | 129023.339 | 96.54 |
| ^1B3g | 2 | 0.7329449 | 19.94445 | 160862.812 | 96.68 |
| ^1B3g | 3 | 0.9568571 | 26.03741 | 210005.855 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5340961 | 14.53349 | 117220.535 | 99.16 |
| ^3B3g | 2 | 0.7256226 | 19.74519 | 159255.743 | 99.05 |
| ^3B3g | 3 | 0.9468082 | 25.76396 | 207800.387 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7583070 | 20.63458 | 166429.140 | 97.96 |
| ^1Au | 2 | 0.7663628 | 20.85379 | 168197.187 | 97.67 |
| ^1Au | 3 | 1.2361523 | 33.63741 | 271304.059 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7267246 | 19.77518 | 159497.616 | 99.42 |
| ^3Au | 2 | 0.7584406 | 20.63822 | 166458.469 | 99.25 |
| ^3Au | 3 | 1.2084464 | 32.88350 | 265223.322 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7092500756
2 ^1Ag -107.6817188441
3 ^1Ag -107.6245685074
1 ^3Ag -107.7877752404
2 ^3Ag -107.7236987124
3 ^3Ag -107.6348285876
1 ^1B3u -107.8135789752
2 ^1B3u -107.7077604968
3 ^1B3u -107.5348034101
1 ^3B3u -107.9077070378
2 ^3B3u -107.7251563732
3 ^3B3u -107.5486538188
1 ^1B2u -107.8135789752
2 ^1B2u -107.7077604968
3 ^1B2u -107.5348034101
1 ^3B2u -107.9077070378
2 ^3B2u -107.7251563732
3 ^3B2u -107.5486538188
1 ^1B1g -107.5155467198
2 ^1B1g -107.5116539331
3 ^1B1g -107.2063126120
1 ^3B1g -107.5296281486
2 ^3B1g -107.5102693626
3 ^3B1g -107.2241638181
1 ^1B1u -107.7302356168
2 ^1B1u -107.7059316860
3 ^1B1u -107.6254923335
1 ^3B1u -107.7900745814
2 ^3B1u -107.7440542132
3 ^3B1u -107.7198791664
1 ^1B2g -107.8538534113
2 ^1B2g -107.7087820973
3 ^1B2g -107.4848699148
1 ^3B2g -107.9076309446
2 ^3B2g -107.7161044424
3 ^3B2g -107.4949187680
1 ^1B3g -107.8538534113
2 ^1B3g -107.7087820973
3 ^1B3g -107.4848699148
1 ^3B3g -107.9076309446
2 ^3B3g -107.7161044424
3 ^3B3g -107.4949187680
1 ^1Au -107.6834200386
2 ^1Au -107.6753642261
3 ^1Au -107.2055747425
1 ^3Au -107.7150023879
2 ^3Au -107.6832864079
3 ^3Au -107.2332806200
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4417270035
Total CCSD energy: -108.4524479972
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7324414 | 19.93074 | 160752.309 | 95.23 |
| ^1Ag | 2 | 0.7556201 | 20.56147 | 165839.435 | 95.87 |
| ^1Ag | 3 | 0.8198420 | 22.30904 | 179934.515 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6518146 | 17.73678 | 143056.762 | 99.21 |
| ^3Ag | 2 | 0.7173579 | 19.52030 | 157441.863 | 98.64 |
| ^3Ag | 3 | 0.8114220 | 22.07992 | 178086.541 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6239686 | 16.97905 | 136945.286 | 95.06 |
| ^1B3u | 2 | 0.7309064 | 19.88898 | 160415.415 | 95.37 |
| ^1B3u | 3 | 0.9021748 | 24.54942 | 198004.478 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5319075 | 14.47394 | 116740.210 | 99.02 |
| ^3B3u | 2 | 0.7133066 | 19.41006 | 156552.694 | 98.70 |
| ^3B3u | 3 | 0.8878537 | 24.15973 | 194861.366 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6239686 | 16.97905 | 136945.286 | 95.06 |
| ^1B2u | 2 | 0.7309064 | 19.88898 | 160415.415 | 95.37 |
| ^1B2u | 3 | 0.9021748 | 24.54942 | 198004.478 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5319075 | 14.47394 | 116740.210 | 99.02 |
| ^3B2u | 2 | 0.7133066 | 19.41006 | 156552.694 | 98.70 |
| ^3B2u | 3 | 0.8878537 | 24.15973 | 194861.366 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9193281 | 25.01619 | 201769.192 | 96.24 |
| ^1B1g | 2 | 0.9223676 | 25.09890 | 202436.296 | 96.22 |
| ^1B1g | 3 | 1.1708930 | 31.86162 | 256981.312 | 20.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9052716 | 24.63369 | 198684.153 | 98.93 |
| ^3B1g | 2 | 0.9238993 | 25.14058 | 202772.454 | 98.83 |
| ^3B1g | 3 | 1.1613033 | 31.60067 | 254876.611 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7075450 | 19.25328 | 155288.172 | 95.41 |
| ^1B1u | 2 | 0.7353680 | 20.01038 | 161394.619 | 94.87 |
| ^1B1u | 3 | 0.8190580 | 22.28770 | 179762.442 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6489699 | 17.65937 | 142432.420 | 99.29 |
| ^3B1u | 2 | 0.6926894 | 18.84904 | 152027.753 | 99.28 |
| ^3B1u | 3 | 0.7209450 | 19.61791 | 158229.133 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5849113 | 15.91625 | 128373.196 | 95.35 |
| ^1B2g | 2 | 0.7301604 | 19.86868 | 160251.693 | 95.49 |
| ^1B2g | 3 | 0.9530622 | 25.93414 | 209172.973 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5322483 | 14.48321 | 116814.996 | 98.98 |
| ^3B2g | 2 | 0.7221059 | 19.64950 | 158483.935 | 98.77 |
| ^3B2g | 3 | 0.9434360 | 25.67220 | 207060.265 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5849113 | 15.91625 | 128373.196 | 95.35 |
| ^1B3g | 2 | 0.7301604 | 19.86868 | 160251.693 | 95.49 |
| ^1B3g | 3 | 0.9530622 | 25.93414 | 209172.973 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5322483 | 14.48321 | 116814.996 | 98.98 |
| ^3B3g | 2 | 0.7221059 | 19.64950 | 158483.935 | 98.77 |
| ^3B3g | 3 | 0.9434360 | 25.67220 | 207060.265 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7543474 | 20.52684 | 165560.126 | 97.41 |
| ^1Au | 2 | 0.7595529 | 20.66848 | 166702.581 | 96.45 |
| ^1Au | 3 | 1.2273246 | 33.39720 | 269366.615 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7226809 | 19.66515 | 158610.120 | 99.31 |
| ^3Au | 2 | 0.7506629 | 20.42658 | 164751.457 | 98.93 |
| ^3Au | 3 | 1.1636421 | 31.66431 | 255389.923 | 56.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7200065765
2 ^1Ag -107.6968279268
3 ^1Ag -107.6326060143
1 ^3Ag -107.8006334255
2 ^3Ag -107.7350900802
3 ^3Ag -107.6410260065
1 ^1B3u -107.8284793579
2 ^1B3u -107.7215415813
3 ^1B3u -107.5502732075
1 ^3B3u -107.9205404583
2 ^3B3u -107.7391414307
3 ^3B3u -107.5645942793
1 ^1B2u -107.8284793579
2 ^1B2u -107.7215415813
3 ^1B2u -107.5502732075
1 ^3B2u -107.9205404583
2 ^3B2u -107.7391414307
3 ^3B2u -107.5645942793
1 ^1B1g -107.5331199076
2 ^1B1g -107.5300803580
3 ^1B1g -107.2815549747
1 ^3B1g -107.5471763798
2 ^3B1g -107.5285487073
3 ^3B1g -107.2911447007
1 ^1B1u -107.7449030186
2 ^1B1u -107.7170799996
3 ^1B1u -107.6333900363
1 ^3B1u -107.8034781365
2 ^3B1u -107.7597585809
3 ^3B1u -107.7315030126
1 ^1B2g -107.8675366725
2 ^1B2g -107.7222875536
3 ^1B2g -107.4993857966
1 ^3B2g -107.9201997063
2 ^3B2g -107.7303420504
3 ^3B2g -107.5090120014
1 ^1B3g -107.8675366725
2 ^1B3g -107.7222875536
3 ^1B3g -107.4993857966
1 ^3B3g -107.9201997063
2 ^3B3g -107.7303420504
3 ^3B3g -107.5090120014
1 ^1Au -107.6981005535
2 ^1Au -107.6928951455
3 ^1Au -107.2251233811
1 ^3Au -107.7297671073
2 ^3Au -107.7017851188
3 ^3Au -107.2888058773
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4524479972
Total CC3 energy: -108.4620634561
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7306502 | 19.88200 | 160359.178 | 94.01 |
| ^1Ag | 2 | 0.7543032 | 20.52563 | 165550.419 | 95.13 |
| ^1Ag | 3 | 0.8178992 | 22.25617 | 179508.129 | 93.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6510595 | 17.71623 | 142891.050 | 99.04 |
| ^3Ag | 2 | 0.7167592 | 19.50401 | 157310.471 | 98.30 |
| ^3Ag | 3 | 0.8096555 | 22.03185 | 177698.851 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6234117 | 16.96390 | 136823.052 | 94.04 |
| ^1B3u | 2 | 0.7297730 | 19.85813 | 160166.659 | 94.30 |
| ^1B3u | 3 | 0.8983012 | 24.44402 | 197154.315 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5322762 | 14.48397 | 116821.117 | 98.84 |
| ^3B3u | 2 | 0.7127854 | 19.39588 | 156438.306 | 98.41 |
| ^3B3u | 3 | 0.8846812 | 24.07340 | 194165.081 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6234117 | 16.96390 | 136823.052 | 94.04 |
| ^1B2u | 2 | 0.7297730 | 19.85813 | 160166.659 | 94.30 |
| ^1B2u | 3 | 0.8983012 | 24.44402 | 197154.315 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5322762 | 14.48397 | 116821.117 | 98.84 |
| ^3B2u | 2 | 0.7127854 | 19.39588 | 156438.306 | 98.41 |
| ^3B2u | 3 | 0.8846812 | 24.07340 | 194165.081 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9160141 | 24.92601 | 201041.848 | 95.41 |
| ^1B1g | 2 | 0.9191096 | 25.01024 | 201721.235 | 95.33 |
| ^1B1g | 3 | 1.0854857 | 29.53757 | 238236.573 | 3.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9024726 | 24.55753 | 198069.833 | 98.67 |
| ^3B1g | 2 | 0.9207122 | 25.05385 | 202072.972 | 98.53 |
| ^3B1g | 3 | 1.0672781 | 29.04211 | 234240.468 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7063661 | 19.22120 | 155029.437 | 94.55 |
| ^1B1u | 2 | 0.7336385 | 19.96332 | 161015.040 | 93.62 |
| ^1B1u | 3 | 0.8179311 | 22.25704 | 179515.127 | 93.35 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6488498 | 17.65610 | 142406.077 | 99.16 |
| ^3B1u | 2 | 0.6917705 | 18.82403 | 151826.067 | 99.17 |
| ^3B1u | 3 | 0.7204382 | 19.60412 | 158117.904 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5841527 | 15.89560 | 128206.692 | 94.43 |
| ^1B2g | 2 | 0.7301355 | 19.86800 | 160246.209 | 94.52 |
| ^1B2g | 3 | 0.9486375 | 25.81374 | 208201.858 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5316169 | 14.46603 | 116676.429 | 98.80 |
| ^3B2g | 2 | 0.7224511 | 19.65890 | 158559.695 | 98.51 |
| ^3B2g | 3 | 0.9396895 | 25.57025 | 206237.996 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5841527 | 15.89560 | 128206.692 | 94.43 |
| ^1B3g | 2 | 0.7301355 | 19.86800 | 160246.209 | 94.52 |
| ^1B3g | 3 | 0.9486375 | 25.81374 | 208201.858 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5316169 | 14.46603 | 116676.429 | 98.80 |
| ^3B3g | 2 | 0.7224511 | 19.65890 | 158559.695 | 98.51 |
| ^3B3g | 3 | 0.9396895 | 25.57025 | 206237.996 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7523617 | 20.47280 | 165124.295 | 97.04 |
| ^1Au | 2 | 0.7566542 | 20.58961 | 166066.410 | 95.73 |
| ^1Au | 3 | 1.2231908 | 33.28471 | 268459.347 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7217548 | 19.63995 | 158406.858 | 99.20 |
| ^3Au | 2 | 0.7475642 | 20.34226 | 164071.378 | 98.69 |
| ^3Au | 3 | 1.0806100 | 29.40489 | 237166.482 | 13.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7314132734
2 ^1Ag -107.7077602382
3 ^1Ag -107.6441642299
1 ^3Ag -107.8110039230
2 ^3Ag -107.7453042067
3 ^3Ag -107.6524079080
1 ^1B3u -107.8386517570
2 ^1B3u -107.7322904557
3 ^1B3u -107.5637622915
1 ^3B3u -107.9297872774
2 ^3B3u -107.7492780793
3 ^3B3u -107.5773822436
1 ^1B2u -107.8386517570
2 ^1B2u -107.7322904557
3 ^1B2u -107.5637622915
1 ^3B2u -107.9297872774
2 ^3B2u -107.7492780793
3 ^3B2u -107.5773822436
1 ^1B1g -107.5460493895
2 ^1B1g -107.5429538712
3 ^1B1g -107.3765777514
1 ^3B1g -107.5595908837
2 ^3B1g -107.5413512411
3 ^3B1g -107.3947853464
1 ^1B1u -107.7556973607
2 ^1B1u -107.7284249462
3 ^1B1u -107.6441323487
1 ^3B1u -107.8132136195
2 ^3B1u -107.7702929865
3 ^3B1u -107.7416252700
1 ^1B2g -107.8779107802
2 ^1B2g -107.7319279970
3 ^1B2g -107.5134259817
1 ^3B2g -107.9304465233
2 ^3B2g -107.7396123232
3 ^3B2g -107.5223739980
1 ^1B3g -107.8779107802
2 ^1B3g -107.7319279970
3 ^1B3g -107.5134259817
1 ^3B3g -107.9304465233
2 ^3B3g -107.7396123232
3 ^3B3g -107.5223739980
1 ^1Au -107.7097018014
2 ^1Au -107.7054092103
3 ^1Au -107.2388726562
1 ^3Au -107.7403086977
2 ^3Au -107.7144992465
3 ^3Au -107.3814534450
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4716.126 989.077
Date and time (Linux) : Wed Oct 9 09:34:30 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 18 minutes 37 seconds
Total wall time used in DALTON: 16 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 09:34:30 2019
Host name : nazare077.cluster
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