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BSE-PES/Data/diatomics/N2/TZ/n2_n2-20.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:32:54 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.00000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.842520 0.000000 1.000000 0.000000
IC 7.842520 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64440.89 MHz ( 2.149517 cm-1)
@ Nuclear repulsion energy : 24.500000000000 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 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
-15.710764 -1.377456 -0.467665
Huckel EHT eigenvalues for symmetry : 2
-0.656200
Huckel EHT eigenvalues for symmetry : 3
-0.656200
Huckel EHT eigenvalues for symmetry : 5
-15.698929 -0.810175 -0.212611
Huckel EHT eigenvalues for symmetry : 6
-0.361200
Huckel EHT eigenvalues for symmetry : 7
-0.361200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:32:55 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.610148846 3.10D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006777
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.970644246 6.30D-01 -3.60D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.993149
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.985848318 1.18D-01 -1.52D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000109
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.986920180 2.52D-02 -1.07D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999456
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.986979833 3.47D-03 -5.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999649
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.986981089 2.97D-04 -1.26D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999636
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.986981095 2.69D-05 -6.05D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999639
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.986981095 4.30D-06 -7.58D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999639
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.986981095 5.34D-07 -2.16D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.986981095481 5.34D-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 -15.66860740 -1.49961353 -0.63665253 0.40509851 0.53522729
1.04573267 1.58276594 2.02943754 3.02772386 3.84316231
4.53056967 4.77984336 5.69643766 7.37847394 8.83656990
11.64199529
2 B3u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154
4.02748543 5.41959981 5.52492624
3 B2u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154
4.02748543 5.41959981 5.52492624
4 B1g 1.04573267 3.84316231 4.77984336
5 B1u -15.66409231 -0.76527181 0.41930354 0.73930838 1.13561779
1.52737383 1.88924042 2.36397251 4.55912485 4.91382431
5.09430571 5.40049578 6.31202719 11.10954755 12.12822854
24.63832930
6 B2g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528
4.77541090 6.23050637 7.03936253
7 B3g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528
4.77541090 6.23050637 7.03936253
8 Au 1.52737383 4.91382431 5.40049578
E(LUMO) : 0.18000472 au (symmetry 7)
- E(HOMO) : -0.63036869 au (symmetry 2)
------------------------------------------
gap : 0.81037341 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.164 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.986981095481
@ Nuclear repulsion: 24.500000000000
@ Electronic energy: -133.486981095481
@ Final gradient norm: 0.000000533979
Date and time (Linux) : Wed Oct 9 08:32:55 2019
Host name : nazare090.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 0.7040 -0.0296 0.0125 0.0362 0.0495 -0.0000 -0.2279
2 N :s -0.0088 0.5989 0.2673 -0.1687 0.1458 -0.0000 -1.2652
3 N :s 0.0044 -0.0039 -0.0155 -0.5494 0.0535 0.0000 0.8254
4 N :s 0.0000 -0.1321 0.1997 2.1616 0.1072 0.0000 -1.3373
5 N :pz -0.0057 -0.3779 0.7108 -0.1474 -0.0811 -0.0000 0.2854
6 N :pz 0.0039 0.0802 -0.0707 -0.0796 -0.8269 0.0000 -0.8694
7 N :pz 0.0020 0.1067 -0.0936 -0.1084 1.3965 0.0000 0.8682
8 N :dxx 0.0006 -0.0041 0.0030 -0.0582 -0.0085 0.0032 0.1028
9 N :dyy 0.0006 -0.0041 0.0030 -0.0582 -0.0085 -0.0032 0.1028
10 N :dzz 0.0011 0.0143 -0.0134 -0.0706 0.0349 -0.0000 0.1182
11 N :dxx 0.0015 -0.0073 -0.0045 -0.4085 0.0509 -0.3009 0.8459
12 N :dyy 0.0015 -0.0073 -0.0045 -0.4085 0.0509 0.3009 0.8459
13 N :dzz 0.0011 0.0065 -0.0162 -0.4477 -0.0384 0.0000 0.1603
14 N :fxxz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 0.0019 0.0348
15 N :fyyz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 -0.0019 0.0348
16 N :fzzz -0.0001 -0.0046 0.0029 0.0067 0.0665 -0.0000 0.0695
Orbital 8 9 10 11 12 13
1 N :s 0.5394 0.2396 0.0000 -0.3067 0.0000 0.4727
2 N :s 2.4546 0.9983 -0.0000 -1.1511 0.0000 1.4859
3 N :s -0.3680 0.1688 0.0000 0.7069 -0.0000 -0.7510
4 N :s 0.0044 -0.7214 -0.0000 -0.1844 -0.0000 -0.0249
5 N :pz 1.0848 -2.2765 -0.0000 0.2851 -0.0000 0.1330
6 N :pz -1.8891 3.7168 0.0000 -1.2490 0.0000 -4.1199
7 N :pz 0.4654 0.5441 0.0000 0.5123 0.0000 0.4631
8 N :dxx -0.0690 -0.0121 0.0990 -0.1160 -0.3991 -0.0738
9 N :dyy -0.0690 -0.0121 -0.0990 -0.1160 0.3991 -0.0738
10 N :dzz -0.0374 -0.0070 -0.0000 0.5811 0.0000 -0.1082
11 N :dxx -0.2451 0.1787 -0.0992 0.4540 0.1651 -0.2612
12 N :dyy -0.2451 0.1787 0.0992 0.4540 -0.1651 -0.2612
13 N :dzz -0.9272 -0.4159 0.0000 -0.2052 -0.0000 -0.1336
14 N :fxxz 0.1083 -0.1751 -0.2931 0.1230 -0.0896 0.6002
15 N :fyyz 0.1083 -0.1751 0.2931 0.1230 0.0896 0.6002
16 N :fzzz 0.1505 -0.3519 -0.0000 0.1908 -0.0000 0.6762
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6381 -0.0735 0.0442 -3.0576 -0.0000 -0.6006 -0.3532
2 N :px -0.0223 -1.0223 0.5397 4.7115 0.0000 0.3803 3.4280
3 N :px -0.0425 0.8133 -0.1640 0.4104 -0.0000 0.2028 -0.2774
4 N :dxz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856
5 N :dxz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948
6 N :fxxx -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575
7 N :fxyy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575
8 N :fxzz 0.0065 0.0699 -0.0203 -0.3780 -0.0000 0.2235 -0.6821
Orbital 8
1 N :px 0.8955
2 N :px -3.2734
4 N :dxz -0.4439
5 N :dxz 0.2777
6 N :fxxx 0.5538
7 N :fxyy 0.5538
8 N :fxzz 0.0992
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6381 -0.0735 0.0442 -3.0576 0.0000 -0.6006 -0.3532
2 N :py -0.0223 -1.0223 0.5397 4.7115 -0.0000 0.3803 3.4280
3 N :py -0.0425 0.8133 -0.1640 0.4104 0.0000 0.2028 -0.2774
4 N :dyz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856
5 N :dyz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948
6 N :fxxy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575
7 N :fyyy -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575
8 N :fyzz 0.0065 0.0699 -0.0203 -0.3780 0.0000 0.2235 -0.6821
Orbital 8
1 N :py 0.8955
2 N :py -3.2734
4 N :dyz -0.4439
5 N :dyz 0.2777
6 N :fxxy 0.5538
7 N :fyyy 0.5538
8 N :fyzz 0.0992
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0065 -0.1981 0.7982
2 N :dxy 0.6017 0.1985 -0.3302
3 N :fxyz -0.0038 0.5862 0.1792
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7045 0.0017 -0.0432 -0.0166 0.0481 -0.0000 0.1151
2 N :s -0.0090 0.6391 -0.4465 0.0326 -0.2993 -0.0000 0.8657
3 N :s 0.0036 0.0062 -0.1663 0.9297 -0.2378 -0.0000 -1.5717
4 N :s -0.0024 0.0296 -5.1194 -15.6836 8.9163 0.0000 6.5351
5 N :pz -0.0046 0.3359 -0.0128 0.2171 0.6560 0.0000 0.7932
6 N :pz 0.0048 -0.0246 0.1181 0.8617 -0.5064 -0.0000 0.5398
7 N :pz 0.0022 -0.0240 3.2233 5.0921 -3.7559 -0.0000 -1.4285
8 N :dxx 0.0005 0.0022 -0.0239 0.0931 -0.0355 0.0110 -0.1731
9 N :dyy 0.0005 0.0022 -0.0239 0.0931 -0.0355 -0.0110 -0.1731
10 N :dzz 0.0013 -0.0012 -0.0110 0.0589 0.0232 0.0000 -0.1363
11 N :dxx 0.0014 0.0063 -0.0584 0.7958 -0.3996 -0.4622 -1.1614
12 N :dyy 0.0014 0.0063 -0.0584 0.7958 -0.3996 0.4622 -1.1614
13 N :dzz 0.0013 -0.0007 -0.2884 0.4477 0.3476 -0.0000 -1.5480
14 N :fxxz -0.0001 0.0012 0.0131 -0.0340 0.0024 0.0048 0.0354
15 N :fyyz -0.0001 0.0012 0.0131 -0.0340 0.0024 -0.0048 0.0354
16 N :fzzz -0.0004 0.0013 0.0243 0.0145 -0.0448 0.0000 0.0311
Orbital 8 9 10 11 12
1 N :s 0.3786 -0.0767 0.0000 -0.0440 -0.0000
2 N :s 1.9799 0.0954 0.0000 -0.1332 -0.0000
3 N :s -0.3799 1.7933 -0.0000 0.0913 0.0000
4 N :s 8.4128 0.0455 0.0000 2.0843 -0.0000
5 N :pz -1.2745 1.2923 0.0000 -1.3576 0.0000
6 N :pz -0.0173 -3.1480 -0.0000 1.0204 -0.0000
7 N :pz -2.8348 -1.2508 -0.0000 -0.2515 0.0000
8 N :dxx -0.0304 0.2575 0.4106 0.0887 0.0982
9 N :dyy -0.0304 0.2575 -0.4106 0.0887 -0.0982
10 N :dzz -0.0779 0.2075 -0.0000 0.0250 0.0000
11 N :dxx -0.8158 0.4996 -0.3024 -0.2733 0.1297
12 N :dyy -0.8158 0.4996 0.3024 -0.2733 -0.1297
13 N :dzz 0.2768 1.6888 -0.0000 0.0471 -0.0000
14 N :fxxz -0.0769 -0.0813 0.1106 0.3052 -0.4781
15 N :fyyz -0.0769 -0.0813 -0.1106 0.3052 0.4781
16 N :fzzz -0.0607 -0.2724 -0.0000 -0.2514 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6585 0.3245 -0.6624 -3.2758 -0.0000 -0.3884 -2.2025
2 N :px -0.1301 0.9062 -0.1443 5.5383 0.0000 0.4095 7.9939
3 N :px 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430
4 N :dxz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399
5 N :dxz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024
6 N :fxxx 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048
7 N :fxyy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048
8 N :fxzz 0.0128 -0.0939 -0.1371 -0.3961 -0.0000 0.6429 -0.6593
Orbital 8
1 N :px 0.6648
2 N :px -2.1223
3 N :px -0.4351
4 N :dxz 0.8380
5 N :dxz 1.2374
6 N :fxxx 0.1980
7 N :fxyy 0.1980
8 N :fxzz -0.7813
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6585 0.3245 -0.6624 -3.2758 0.0000 -0.3884 -2.2025
2 N :py -0.1301 0.9062 -0.1443 5.5383 -0.0000 0.4095 7.9939
3 N :py 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430
4 N :dyz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399
5 N :dyz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024
6 N :fxxy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048
7 N :fyyy 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048
8 N :fyzz 0.0128 -0.0939 -0.1371 -0.3961 0.0000 0.6429 -0.6593
Orbital 8
1 N :py 0.6648
2 N :py -2.1223
3 N :py -0.4351
4 N :dyz 0.8380
5 N :dyz 1.2374
6 N :fxxy 0.1980
7 N :fyyy 0.1980
8 N :fyzz -0.7813
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0220 -0.8212 -0.1964
2 N :dxy 0.9244 0.6048 -0.2593
3 N :fxyz -0.0096 -0.2212 0.9562
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 08:32:55 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.3849043976304358
Iter. 1: Coupled cluster CC2 energy : -109.3846924007741279
Iter. 2: Coupled cluster CC2 energy : -109.3899771993455659
Iter. 3: Coupled cluster CC2 energy : -109.3907897881350948
Iter. 4: Coupled cluster CC2 energy : -109.3907167725995038
Iter. 5: Coupled cluster CC2 energy : -109.3907160774040221
Iter. 6: Coupled cluster CC2 energy : -109.3907183015136724
Iter. 7: Coupled cluster CC2 energy : -109.3907182129094764
Iter. 8: Coupled cluster CC2 energy : -109.3907181352065692
Iter. 9: Coupled cluster CC2 energy : -109.3907181326324292
CC2 energy converged to within 0.10D-07 is -109.390718132632
Final 2-norm of the CC vector function: 3.72297144D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9869810955
Total MP2 energy: -109.3849043976
Total CC2 energy: -109.3907181326
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6782994715 18.4574675280
2 0.7885555869 21.4576890454
3 0.8136618062 22.1408640268
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.712418661145904
@@ 1 2 -108.602162545755149
@@ 1 3 -108.577056326383399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8121 %
Double Excitation Contribution : 5.1879 %
||T1||/||T2|| : 4.2750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.963935 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.098518 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.098518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5659 %
Double Excitation Contribution : 3.4341 %
||T1||/||T2|| : 5.3028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.738501 |
| 2 2 | 1 1 | 40 | | -0.346983 |
| 3 3 | 1 1 | 47 | | -0.346983 |
| 5 5 | 1 2 | 68 | | 0.415912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.037482 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.043878 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.058216 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.058216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.037063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9941 %
Double Excitation Contribution : 8.0059 %
||T1||/||T2|| : 3.3898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.508614 |
| 5 5 | 1 2 | 68 | | 0.801413 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.122818 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.122818 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.082275 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.082275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.191827
Printed all double excitations greater than 0.056589
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6306770844 17.1615964568
2 0.7454520585 20.2847823743
3 0.7895127932 21.4837359540
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.760041048203291
@@ 1 2 -108.645266074120116
@@ 1 3 -108.601205339448939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5336 %
Double Excitation Contribution (+/-): 0.5008 % / 0.9657 %
||T1||/||T2|| : 8.1971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.963684 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.032454 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.032454 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.044232 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.044232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9798 %
Double Excitation Contribution (+/-): 0.3054 % / 0.7148 %
||T1||/||T2|| : 9.8500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.739511 |
| 5 5 | 1 2 | 68 | | -0.608343 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.023196 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.023196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9043 %
Double Excitation Contribution (+/-): 0.4064 % / 0.6893 %
||T1||/||T2|| : 9.5009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.392845 |
| 2 2 | 1 1 | 40 | | 0.627897 |
| 3 3 | 1 1 | 47 | | 0.627897 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.022290 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.023492 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.023492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020935
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5298411706 14.4177116630
2 0.7323315364 19.9277548071
3 0.7562879128 20.5796409684
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.860876962048081
@@ 2 2 -108.658386596192685
@@ 2 3 -108.634430219839302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3613 %
Double Excitation Contribution : 6.6387 %
||T1||/||T2|| : 3.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.951271 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.142668 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.113433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193247
Printed all double excitations greater than 0.051531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0269 %
Double Excitation Contribution : 2.9731 %
||T1||/||T2|| : 5.7127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.975735 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070451 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050724 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.035650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0664 %
Double Excitation Contribution : 4.9336 %
||T1||/||T2|| : 4.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.963042 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.053696 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.045778 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.090150 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.089736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044423
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4327906088 11.7768315396
2 0.7036003457 19.1459393373
3 0.7513169138 20.4443732056
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.957927523792790
@@ 2 2 -108.687117786923878
@@ 2 3 -108.639401218805745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5896 %
Double Excitation Contribution (+/-): 0.3646 % / 1.0458 %
||T1||/||T2|| : 8.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.971778 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.037111 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.037050 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.050720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0523 %
Double Excitation Contribution (+/-): 0.3145 % / 0.6332 %
||T1||/||T2|| : 10.2235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.907167 |
| 2 1 | 1 3 | 15 | | 0.386524 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.019963 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022929 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.023993 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.019600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4377 %
Double Excitation Contribution (+/-): 0.4358 % / 1.1265 %
||T1||/||T2|| : 7.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.384440 |
| 2 1 | 1 3 | 15 | | 0.908753 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.026593 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.030621 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.040249 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024999
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5298411706 14.4177116630
2 0.7323315364 19.9277548071
3 0.7562879128 20.5796409684
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.860876962048067
@@ 3 2 -108.658386596192685
@@ 3 3 -108.634430219839274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3613 %
Double Excitation Contribution : 6.6387 %
||T1||/||T2|| : 3.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.951271 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.113433 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.142668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193247
Printed all double excitations greater than 0.051531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0269 %
Double Excitation Contribution : 2.9731 %
||T1||/||T2|| : 5.7127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.975735 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050724 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070451 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.035650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.034485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0664 %
Double Excitation Contribution : 4.9336 %
||T1||/||T2|| : 4.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.963042 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.053696 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.045778 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.089736 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.090150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044423
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4327906088 11.7768315396
2 0.7036003457 19.1459393373
3 0.7513169138 20.4443732056
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.957927523792776
@@ 3 2 -108.687117786923878
@@ 3 3 -108.639401218805730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5896 %
Double Excitation Contribution (+/-): 0.3646 % / 1.0458 %
||T1||/||T2|| : 8.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.971778 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.050720 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.037111 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.037050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0523 %
Double Excitation Contribution (+/-): 0.3145 % / 0.6332 %
||T1||/||T2|| : 10.2235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.907167 |
| 3 1 | 1 3 | 15 | | 0.386524 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022929 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.019963 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.023993 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.019600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4377 %
Double Excitation Contribution (+/-): 0.4358 % / 1.1265 %
||T1||/||T2|| : 7.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.384440 |
| 3 1 | 1 3 | 15 | | 0.908753 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.026593 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.030621 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041512 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.040249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024999
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8218764343 22.3643954257
2 0.8263378088 22.4857956024
3 1.2078717694 32.8678627934
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.568841698375962
@@ 4 2 -108.564380323833959
@@ 4 3 -108.182846363237189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8832 %
Double Excitation Contribution : 3.1168 %
||T1||/||T2|| : 5.5753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.695003 |
| 3 2 | 1 1 | 10 | | 0.695020 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.037357 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.035466 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.035466 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037357 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.040191 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.040190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1179 %
Double Excitation Contribution : 2.8821 %
||T1||/||T2|| : 5.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.695875 |
| 3 2 | 1 1 | 10 | | -0.695873 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.035971 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.035971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8532 %
Double Excitation Contribution : 5.1468 %
||T1||/||T2|| : 4.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.973422 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.091328 |
| 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | -0.045542 |
| 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | -0.045542 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.085953 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.085953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045373
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8087594074 22.0074629682
2 0.8270763469 22.5058922461
3 1.1994403134 32.6384312051
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.581958725232354
@@ 4 2 -108.563641785745531
@@ 4 3 -108.191277819221213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1850 %
Double Excitation Contribution (+/-): 0.1802 % / 0.6349 %
||T1||/||T2|| : 11.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.702965 |
| 3 2 | 1 1 | 10 | | 0.702974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.004183 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.004182 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006600 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004310 |
| 4 2 2 1 | 1 2 1 3 | 22 16 | (-) 817 | -0.003676 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005173 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007791 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.003645 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.004901 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009877 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.004236 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.008752 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005173 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007790 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.003645 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004310 |
| 3 1 1 2 | 2 4 3 1 | 16 25 | (-) 1288 | 0.003676 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006600 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005242 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008394 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.010468 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008394 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005242 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.007515 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.012098 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.004901 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009877 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.008751 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.004235 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.007515 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.012100 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.004414 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.008530 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009089 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.010541 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.003886 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.004663 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.014990 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003659 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.006898 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.010090 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004212 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.004498 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004441 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.005050 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004271 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004885 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004257 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005390 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.014039 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003842 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.003927 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.004049 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006867 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004040 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.005050 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004271 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004885 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004257 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005390 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.004414 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.008530 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009089 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.010541 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.003886 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.004663 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.014039 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004040 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.014990 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.006898 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.010090 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004212 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.004499 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004440 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003842 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.003926 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.004049 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.003659 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006867 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.003623 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003702 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004988 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008837 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.003623 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.003702 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.003828 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004241 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004988 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008838 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004241 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.003828 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004154 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004154 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.007549 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010584 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.006076 |
| 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | 0.005330 |
| 8 5 1 1 | 3 1 1 3 | 3 29 | (-) 9054 | -0.005219 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004106 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.014494 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005541 |
| 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | 0.004089 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004121 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.006180 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | (-) 8983 | -0.003909 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.004598 |
| 6 5 3 1 | 3 14 1 2 | 20 28 | (-) 9040 | 0.004390 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.017921 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006444 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.007550 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.006076 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.004596 |
| 7 6 2 2 | 1 8 1 1 | 10 50 | (-) 9712 | 0.004390 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.006180 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | (-) 9663 | -0.003909 |
| 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | 0.005330 |
| 6 6 3 2 | 7 8 1 1 | 24 50 | (-) 9726 | -0.005219 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004106 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.010584 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.017920 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006444 |
| 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | 0.004089 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.014494 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005541 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.003611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0767 %
Double Excitation Contribution (+/-): 0.1862 % / 0.7371 %
||T1||/||T2|| : 10.3591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.702867 |
| 3 2 | 1 1 | 10 | | 0.702873 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020381 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5877 %
Double Excitation Contribution (+/-): 0.4191 % / 0.9932 %
||T1||/||T2|| : 8.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.990038 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | 0.031887 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | 0.031888 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | 0.042520 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | 0.042520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023768
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4313434787 11.7374531265
2 0.6128389916 16.6761972587
3 0.6956025007 18.9283069038
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.959374653892453
@@ 5 2 -108.777879141052111
@@ 5 3 -108.695115631936645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8380 %
Double Excitation Contribution : 2.1620 %
||T1||/||T2|| : 6.7271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688937 |
| 7 3 | 1 1 | 51 | | -0.688937 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.032044 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.032044 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.034011 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.034011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2525 %
Double Excitation Contribution : 2.7475 %
||T1||/||T2|| : 5.9495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.309521 |
| 6 2 | 1 1 | 43 | | 0.644354 |
| 7 3 | 1 1 | 51 | | 0.644354 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.033261 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6829 %
Double Excitation Contribution : 5.3171 %
||T1||/||T2|| : 4.2199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.962555 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.061730 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.047356 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.094982 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.094982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046117
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3325536287 9.0492445614
2 0.3740750368 10.1790995485
3 0.6641627811 18.0727886154
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.058164503917766
@@ 5 2 -109.016643095877114
@@ 5 3 -108.726555351497737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5224 %
Double Excitation Contribution (+/-): 0.1506 % / 0.3270 %
||T1||/||T2|| : 14.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.683723 |
| 7 3 | 1 1 | 51 | | 0.683723 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.002811 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004143 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004143 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.002811 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003247 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003247 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009723 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.004709 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003885 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.002973 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003290 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004887 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003518 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.002890 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003489 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011816 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.004426 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003850 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004862 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003519 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004461 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003415 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003518 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.002973 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004862 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.002890 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003489 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003519 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004461 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.002793 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009723 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008331 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003535 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003290 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004527 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003238 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002970 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010202 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.004709 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003885 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003387 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011816 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.004426 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003850 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003415 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004887 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003634 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004018 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003634 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004018 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002789 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008753 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003090 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008753 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003090 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005687 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004355 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003037 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.002892 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003184 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003727 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002955 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003861 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005687 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003306 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003267 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005417 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003602 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003000 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.005356 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004177 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006897 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008606 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007693 |
| 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002912 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003602 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003925 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008606 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003012 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002789 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008753 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003090 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008753 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003090 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004355 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003037 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002892 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003184 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003727 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002955 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003861 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005687 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005687 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008606 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003306 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003267 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005417 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007693 |
| 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | 0.002912 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008606 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003602 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003602 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003000 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005356 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004177 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006897 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003925 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003012 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003518 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003518 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010202 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008331 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003535 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004527 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003238 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.002793 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002970 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.002764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4966 %
Double Excitation Contribution (+/-): 0.1233 % / 0.3800 %
||T1||/||T2|| : 14.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.688231 |
| 7 3 | 1 1 | 51 | | 0.688231 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.002922 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004401 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004401 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.002922 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003060 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003060 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012177 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.003923 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003696 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.009970 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004041 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005063 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004643 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.002866 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003695 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003101 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004087 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012121 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.004520 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003896 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003096 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004532 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003872 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004528 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003567 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003768 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003125 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003592 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003695 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003696 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003096 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004532 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.002866 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003101 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004087 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003872 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004528 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003125 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008907 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.009970 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003723 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004041 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005063 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003768 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003592 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.006003 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012177 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004281 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.003923 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012121 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.004520 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003896 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003567 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004643 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003156 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003914 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003156 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003914 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002855 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008762 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003103 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004482 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004524 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003177 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.002995 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003234 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003794 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002993 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003898 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.002862 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005429 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003447 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | 0.003226 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005549 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005053 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003646 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003536 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.002997 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.006112 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.002862 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004263 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007415 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.008269 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003754 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003863 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003071 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002855 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004482 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008762 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003103 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004524 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003177 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002995 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003234 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003794 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002993 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003898 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.002862 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005429 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003754 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003447 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003226 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005549 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.002988 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005053 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003646 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008269 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003536 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.002997 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006112 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.002862 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004263 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007415 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003863 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003071 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004466 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004501 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.002920 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003688 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004076 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004580 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004466 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004501 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.002920 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008907 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006003 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004281 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003723 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003688 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004076 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.002838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6212 %
Double Excitation Contribution (+/-): 0.4515 % / 0.9273 %
||T1||/||T2|| : 8.4573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.953965 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041788 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041788 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.028570 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.028570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023485
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3726408312 10.1400728314
2 0.7844970625 21.3472509800
3 0.8643245051 23.5194661915
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.018077301384338
@@ 6 2 -108.606221070106841
@@ 6 3 -108.526393627490151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4931 %
Double Excitation Contribution : 4.5069 %
||T1||/||T2|| : 4.6031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.960847 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049779 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.109972 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.087832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5074 %
Double Excitation Contribution : 3.4926 %
||T1||/||T2|| : 5.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.975729 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.047843 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.044009 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056954 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.051737 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058461 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.056343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9896 %
Double Excitation Contribution : 6.0104 %
||T1||/||T2|| : 3.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.961348 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.105133 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.105688 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.055981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193896
Printed all double excitations greater than 0.049032
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3235764305 8.8049625704
2 0.7681426662 20.9022252191
3 0.8536578826 23.2292126266
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.067141702175945
@@ 6 2 -108.622575466391950
@@ 6 3 -108.537060250056669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8768 %
Double Excitation Contribution (+/-): 0.3286 % / 0.7946 %
||T1||/||T2|| : 9.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.974998 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031197 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042475 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9471 %
Double Excitation Contribution (+/-): 0.3043 % / 0.7486 %
||T1||/||T2|| : 9.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.966261 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.021253 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.028446 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024953 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.027286 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.024129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3231 %
Double Excitation Contribution (+/-): 0.4643 % / 1.2126 %
||T1||/||T2|| : 7.6573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.940009 |
| 6 1 | 2 3 | 18 | | -0.250253 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.038050 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.045789 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.033785 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.047179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025899
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3726408312 10.1400728314
2 0.7844970625 21.3472509800
3 0.8643245051 23.5194661915
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.018077301384338
@@ 7 2 -108.606221070106841
@@ 7 3 -108.526393627490123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4931 %
Double Excitation Contribution : 4.5069 %
||T1||/||T2|| : 4.6031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.960847 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049779 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.087832 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.109972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5074 %
Double Excitation Contribution : 3.4926 %
||T1||/||T2|| : 5.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.975729 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.044009 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.047843 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.056343 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.051737 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056954 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9896 %
Double Excitation Contribution : 6.0104 %
||T1||/||T2|| : 3.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.961348 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.105688 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.105133 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.055981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193896
Printed all double excitations greater than 0.049032
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3235764305 8.8049625704
2 0.7681426662 20.9022252191
3 0.8536578826 23.2292126266
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.067141702175945
@@ 7 2 -108.622575466391950
@@ 7 3 -108.537060250056641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8768 %
Double Excitation Contribution (+/-): 0.3286 % / 0.7946 %
||T1||/||T2|| : 9.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.974998 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031067 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042475 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9471 %
Double Excitation Contribution (+/-): 0.3043 % / 0.7486 %
||T1||/||T2|| : 9.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.966261 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.021253 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.027286 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.024129 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024953 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3231 %
Double Excitation Contribution (+/-): 0.4643 % / 1.2126 %
||T1||/||T2|| : 7.6573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.940009 |
| 7 1 | 2 3 | 18 | | -0.250253 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.033785 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.047179 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.038050 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.045789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025899
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4118484594 11.2069666639
2 0.4313433144 11.7374486539
3 0.9999150793 27.2090734000
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.978869673272072
@@ 8 2 -108.959374818256123
@@ 8 3 -108.390803053337734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1808 %
Double Excitation Contribution : 1.8192 %
||T1||/||T2|| : 7.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.687625 |
| 7 2 | 1 1 | 10 | | -0.687616 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | 0.006043 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | -0.006042 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.005923 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.005923 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008949 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.009263 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008707 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.005821 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008950 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.009114 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.005969 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.014200 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.016406 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | -0.005920 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.007408 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.009818 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.021291 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007312 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.007408 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.005587 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.009308 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010440 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007495 |
| 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.005601 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.009114 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.005969 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.009813 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.021291 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007312 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.007408 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.005587 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.014204 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.016406 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | 0.005920 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.007408 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.009307 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.009263 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008707 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.005821 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010440 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007495 |
| 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.005601 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006355 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007969 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006355 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007969 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005825 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.018449 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006336 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.018449 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006337 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009450 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.006669 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.006681 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007746 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.006152 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.005735 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008078 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.011972 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.011971 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.005609 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.005609 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.005524 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.010067 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.010067 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007244 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.017810 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.005524 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007244 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.007987 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.017809 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005825 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.018449 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006336 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.018449 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006336 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.011972 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009450 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.006669 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.006680 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007746 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.006152 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.005735 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008078 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.011972 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.005525 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.010066 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.005525 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.005609 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.005608 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.010066 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.017810 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007244 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.017810 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007244 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.007987 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.009114 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.008266 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.006972 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.007408 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009512 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.005715 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.008707 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.005969 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.012799 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.005514 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009749 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.005781 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.005886 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.012652 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.005552 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.007526 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009308 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013976 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011857 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.007408 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.009393 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.008706 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.005969 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.008264 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.006972 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.007408 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.009114 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.012651 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011857 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.007408 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.005716 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009749 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.005781 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013976 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.012799 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.005887 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.005551 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.007527 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009308 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.005514 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.009393 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.005395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8381 %
Double Excitation Contribution : 2.1619 %
||T1||/||T2|| : 6.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688934 |
| 7 2 | 1 1 | 10 | | 0.688940 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034006 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7082 %
Double Excitation Contribution : 4.2918 %
||T1||/||T2|| : 4.7223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.680936 |
| 7 2 | 2 1 | 11 | | 0.681012 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.044499 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.053475 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.053481 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.044494 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.047758 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.041818 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.047754 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.041814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041433
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3740753535 10.1791081664
2 0.4106761302 11.1750659654
3 0.9880726496 26.8868244965
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.016642779173523
@@ 8 2 -108.980042002409078
@@ 8 3 -108.402645482998778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4966 %
Double Excitation Contribution (+/-): 0.1234 % / 0.3800 %
||T1||/||T2|| : 14.0591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688223 |
| 7 2 | 1 1 | 10 | | 0.688239 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003061 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003061 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.002922 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.002922 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004401 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005001 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004082 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | 0.002892 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004401 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003696 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006046 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007584 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.003149 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007250 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009114 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003351 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | (-) 1239 | 0.002842 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003561 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003526 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003696 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008905 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007252 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.006003 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009114 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004281 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003351 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | (-) 1464 | 0.002842 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006045 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007584 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003149 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005001 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003724 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004082 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.002892 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003561 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003526 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003156 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003914 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003156 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003914 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.002855 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008763 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003102 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004483 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004525 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003178 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.002996 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003235 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003795 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002993 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003899 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005429 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.002862 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.002996 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006111 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.002862 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.003447 |
| 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.003226 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005550 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003755 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005054 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004264 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007416 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004077 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003647 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003536 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003863 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008270 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003071 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.002855 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004483 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008763 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003103 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005429 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004525 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003178 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.002996 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003235 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003795 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002993 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003898 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.002862 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.003447 |
| 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.003226 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005550 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.002989 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005054 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003647 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003755 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004077 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008270 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003536 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.002996 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006111 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.002863 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004264 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007416 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003863 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003071 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004467 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004501 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003800 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003393 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003688 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003872 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004528 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003099 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004085 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.002921 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004668 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004643 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.002866 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007137 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003696 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004581 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006710 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004264 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003095 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004531 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003100 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004086 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.002921 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008904 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003801 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.006003 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003394 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004281 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003688 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004467 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004502 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007138 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004264 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004643 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.006711 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.003724 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004669 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.002867 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003696 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004581 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003096 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004532 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003872 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.002838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3303 %
Double Excitation Contribution (+/-): 0.1529 % / 0.5168 %
||T1||/||T2|| : 12.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.691542 |
| 7 2 | 1 1 | 10 | | 0.691568 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.016656 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.016657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8101 %
Double Excitation Contribution (+/-): 0.2527 % / 0.9373 %
||T1||/||T2|| : 9.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.685943 |
| 7 2 | 2 1 | 11 | | 0.686023 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.022271 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.022277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021817
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3907181326324292
Iter. 1: Coupled cluster CCSD energy : -109.3755987219332582
Iter. 2: Coupled cluster CCSD energy : -109.3840961263331764
Iter. 3: Coupled cluster CCSD energy : -109.3856963553200927
Iter. 4: Coupled cluster CCSD energy : -109.3861184691822785
Iter. 5: Coupled cluster CCSD energy : -109.3861831968431062
Iter. 6: Coupled cluster CCSD energy : -109.3861947097842489
Iter. 7: Coupled cluster CCSD energy : -109.3861969509646741
Iter. 8: Coupled cluster CCSD energy : -109.3861970544793962
Iter. 9: Coupled cluster CCSD energy : -109.3861970329785152
Iter. 10: Coupled cluster CCSD energy : -109.3861970377653847
CCSD energy converged to within 0.10D-07 is -109.386197037765
Final 2-norm of the CC vector function: 4.96374938D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3907181326
Total CCSD energy: -109.3861970378
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6822966327 18.5662358184
2 0.7778704361 21.1669313030
3 0.8275770501 22.5195170748
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.703900405033792
@@ 1 2 -108.608326601639504
@@ 1 3 -108.558619987623629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7601 %
Double Excitation Contribution : 6.2399 %
||T1||/||T2|| : 3.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.957751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.050687 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.053140 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.053140 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.094590 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.094590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.193660
Printed all double excitations greater than 0.049959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8171 %
Double Excitation Contribution : 10.1829 %
||T1||/||T2|| : 2.9699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.622892 |
| 2 2 | 1 1 | 40 | | -0.362237 |
| 3 3 | 1 1 | 47 | | -0.362237 |
| 5 5 | 1 2 | 68 | | 0.492448 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.078923 |
| 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.067999 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.078923 |
| 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | -0.067999 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.139571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.189544
Printed all double excitations greater than 0.063821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5221 %
Double Excitation Contribution : 17.4779 %
||T1||/||T2|| : 2.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.648088 |
| 5 5 | 1 2 | 68 | | 0.629532 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.111746 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.111746 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.091274 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.091274 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.090159 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.090159 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.184842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.181683
Printed all double excitations greater than 0.083613
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6332841370 17.2325379655
2 0.7427699768 20.2117992193
3 0.7790442799 21.1988732170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.752912900782050
@@ 1 2 -108.643427060929369
@@ 1 3 -108.607152757861201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5360 %
Double Excitation Contribution (+/-): 0.3388 % / 1.1251 %
||T1||/||T2|| : 8.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.956743 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.043780 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.043780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6345 %
Double Excitation Contribution (+/-): 0.2213 % / 1.1443 %
||T1||/||T2|| : 8.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.735703 |
| 5 5 | 1 2 | 68 | | -0.599558 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.025918 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.025918 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.025112 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.025112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.3802 % / 0.8344 %
||T1||/||T2|| : 9.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.253207 |
| 2 2 | 1 1 | 40 | | 0.669306 |
| 3 3 | 1 1 | 47 | | 0.669306 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.024960 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.022250 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.022250 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.029033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177129623 14.0876863265
2 0.7223700670 19.6566894359
3 0.7568873032 20.5959512109
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.868484075507496
@@ 2 2 -108.663826970728707
@@ 2 3 -108.629309734570839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8208 %
Double Excitation Contribution : 12.1792 %
||T1||/||T2|| : 2.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.921110 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.231556 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.130321 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.099141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.187425
Printed all double excitations greater than 0.069797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9014 %
Double Excitation Contribution : 4.0986 %
||T1||/||T2|| : 4.8372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.975740 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071168 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048279 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2434 %
Double Excitation Contribution : 6.7566 %
||T1||/||T2|| : 3.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.958505 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.065730 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071332 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.058805 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.083362 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.086827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193125
Printed all double excitations greater than 0.051987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4278559914 11.6425537676
2 0.6958396983 18.9347613781
3 0.7446960009 20.2642089990
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.958341046400648
@@ 2 2 -108.690357339499428
@@ 2 3 -108.641501036906789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1861 %
Double Excitation Contribution (+/-): 0.2382 % / 1.5756 %
||T1||/||T2|| : 7.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.968564 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.038027 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.031637 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.068460 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.033796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9322 %
Double Excitation Contribution (+/-): 0.2578 % / 0.8101 %
||T1||/||T2|| : 9.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.943341 |
| 2 1 | 1 3 | 15 | | 0.283399 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023667 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.025414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8708 %
Double Excitation Contribution (+/-): 0.3607 % / 2.7686 %
||T1||/||T2|| : 5.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.266089 |
| 2 1 | 1 3 | 15 | | 0.940271 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.080680 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.037816 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.039057 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042502 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.054463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035379
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177129623 14.0876863265
2 0.7223700670 19.6566894359
3 0.7568873032 20.5959512109
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.868484075507496
@@ 3 2 -108.663826970728707
@@ 3 3 -108.629309734570853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8208 %
Double Excitation Contribution : 12.1792 %
||T1||/||T2|| : 2.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.921110 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.130321 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.231556 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.099141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.187425
Printed all double excitations greater than 0.069797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9014 %
Double Excitation Contribution : 4.0986 %
||T1||/||T2|| : 4.8372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.975740 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048279 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071168 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2434 %
Double Excitation Contribution : 6.7566 %
||T1||/||T2|| : 3.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.958505 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.065730 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071332 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.058805 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.086827 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.083362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193125
Printed all double excitations greater than 0.051987
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4278559914 11.6425537676
2 0.6958396983 18.9347613781
3 0.7446960009 20.2642089990
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.958341046400648
@@ 3 2 -108.690357339499414
@@ 3 3 -108.641501036906789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1861 %
Double Excitation Contribution (+/-): 0.2382 % / 1.5756 %
||T1||/||T2|| : 7.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.968564 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.068460 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.038027 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.031637 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.033796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9322 %
Double Excitation Contribution (+/-): 0.2578 % / 0.8101 %
||T1||/||T2|| : 9.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.943341 |
| 3 1 | 1 3 | 15 | | 0.283399 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023667 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.025414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8708 %
Double Excitation Contribution (+/-): 0.3607 % / 2.7686 %
||T1||/||T2|| : 5.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.266089 |
| 3 1 | 1 3 | 15 | | 0.940271 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.080680 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.037816 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042502 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.039057 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.054463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035379
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8024577612 21.8359864529
2 0.8093800462 22.0243514078
3 0.8556123963 23.2823976495
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.583739276541564
@@ 4 2 -108.576816991608695
@@ 4 3 -108.530584641503040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3320 %
Double Excitation Contribution : 7.6680 %
||T1||/||T2|| : 3.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.678169 |
| 3 2 | 1 1 | 10 | | 0.678169 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.085916 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.065453 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.061879 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.085916 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.065453 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.061879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.192179
Printed all double excitations greater than 0.055382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1949 %
Double Excitation Contribution : 5.8051 %
||T1||/||T2|| : 4.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.685170 |
| 3 2 | 1 1 | 10 | | -0.685170 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.055032 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.055032 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.048750 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.055032 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.055032 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.048750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2455 %
Double Excitation Contribution : 98.7545 %
||T1||/||T2|| : 0.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.100255 |
| 8 5 | 1 2 | 27 | | 0.035493 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.412064 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.864479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.022321
Printed all double excitations greater than 0.198751
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7925032084 21.5651092905
2 0.8077810740 21.9808411613
3 0.8347492785 22.7146833374
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.593693829397097
@@ 4 2 -108.578415963797951
@@ 4 3 -108.551447759224644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6360 %
Double Excitation Contribution (+/-): 0.1896 % / 2.1745 %
||T1||/||T2|| : 6.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.697355 |
| 3 2 | 1 1 | 10 | | 0.697355 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.066921 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.034751 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.066921 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.034751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6186 %
Double Excitation Contribution (+/-): 0.2195 % / 2.1619 %
||T1||/||T2|| : 6.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.697461 |
| 3 2 | 1 1 | 10 | | 0.697461 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064542 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.036123 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.064542 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.036123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1530 %
Double Excitation Contribution (+/-): 0.1059 % / 86.7410 %
||T1||/||T2|| : 0.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.255257 |
| 3 2 | 1 1 | 10 | | 0.255257 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.445294 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.433347 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.445294 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.433347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.072534
Printed all double excitations greater than 0.186383
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177734825 11.3681947440
2 0.6117539853 16.6466727352
3 0.7035725587 19.1451832132
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.968423555303644
@@ 5 2 -108.774443052492501
@@ 5 3 -108.682624479108597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5250 %
Double Excitation Contribution : 3.4750 %
||T1||/||T2|| : 5.2703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.683628 |
| 7 3 | 1 1 | 51 | | -0.683628 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.040548 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.040548 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.059534 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.039207 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.059534 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.039207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2783 %
Double Excitation Contribution : 3.7217 %
||T1||/||T2|| : 5.0862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.326276 |
| 6 2 | 1 1 | 43 | | 0.633834 |
| 7 3 | 1 1 | 51 | | 0.633834 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051719 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.039667 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.051719 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.039667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2011 %
Double Excitation Contribution : 5.7989 %
||T1||/||T2|| : 4.0305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.952221 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.056956 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.070352 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.055739 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.085255 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.085255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048162
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3161153621 8.6019365722
2 0.3618409624 9.8461934517
3 0.6660456403 18.1240238196
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.070081675686069
@@ 5 2 -109.024356075330928
@@ 5 3 -108.720151397464576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4287 %
Double Excitation Contribution (+/-): 0.1480 % / 0.4233 %
||T1||/||T2|| : 13.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.682847 |
| 7 3 | 1 1 | 51 | | 0.682847 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004279 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004279 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003501 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003501 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007620 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003851 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005631 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003167 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003151 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003647 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003152 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010506 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003423 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005915 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003675 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004803 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003051 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003647 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003851 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003423 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005915 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003151 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003152 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003675 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004803 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003051 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007620 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007965 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003571 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004302 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003292 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010578 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003317 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010506 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005631 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003167 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003797 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004300 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003797 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004300 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003164 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010390 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003415 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010390 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003415 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003281 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003281 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007884 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005076 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003951 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004473 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003869 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003436 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003097 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004381 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004922 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007884 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003250 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005339 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004094 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009099 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003144 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004369 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003719 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009223 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003232 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010846 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003148 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007661 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004094 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005142 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010846 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003148 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003164 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010390 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003415 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010390 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003415 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003281 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003281 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005076 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003951 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004473 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003869 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003436 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003097 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004381 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007884 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004922 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007884 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010846 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003148 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003250 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005339 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007661 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010846 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004094 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004094 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009099 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003144 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004369 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003719 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009223 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003232 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003148 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005142 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003647 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003647 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010578 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007965 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003571 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004302 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003292 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.003024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3875 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5117 %
||T1||/||T2|| : 12.7380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687341 |
| 7 3 | 1 1 | 51 | | 0.687341 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004379 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004379 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003489 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003489 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003581 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013936 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003382 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004340 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004575 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010927 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004551 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005187 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005304 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003481 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003392 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003602 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004069 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003290 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010414 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003362 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005730 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003909 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004597 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004246 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003181 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003398 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003602 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004575 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003362 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005730 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003392 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004069 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003290 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003909 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004597 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003181 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005346 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.003581 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010927 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004551 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005187 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004246 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003398 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004134 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013936 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003382 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004340 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010414 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005304 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003481 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003284 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003995 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003284 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003995 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003305 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010643 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003475 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004744 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003354 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004997 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004127 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004636 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003997 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003487 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003225 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004343 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004971 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.007800 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003243 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005256 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006065 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003678 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004058 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003333 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009598 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003228 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004479 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.003855 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009502 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003255 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010672 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003224 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003970 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005069 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003305 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004744 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010643 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003475 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003354 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004997 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004127 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004636 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003997 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003487 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003225 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004343 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004971 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007800 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003224 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003970 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003333 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003243 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005256 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006065 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003678 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010672 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004058 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009598 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003228 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004479 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003855 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009502 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003255 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005069 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004587 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006070 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003332 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.004680 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004782 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004956 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004145 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006775 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003349 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004587 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006070 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003332 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.004680 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005346 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004782 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004134 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003349 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004956 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004145 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.003131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5360 %
Double Excitation Contribution (+/-): 0.2704 % / 1.1936 %
||T1||/||T2|| : 8.2040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.238123 |
| 5 1 | 1 3 | 29 | | 0.931802 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037576 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037576 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.026060 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.026060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024199
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3712377988 10.1018943751
2 0.7740844974 21.0639106690
3 0.8635750636 23.4990728509
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.014959239014757
@@ 6 2 -108.612112540391962
@@ 6 3 -108.522621974124348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2623 %
Double Excitation Contribution : 5.7377 %
||T1||/||T2|| : 4.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.954073 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.138973 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.087363 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9272 %
Double Excitation Contribution : 5.0728 %
||T1||/||T2|| : 4.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.966154 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.046926 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.048154 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.050737 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.045244 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.069118 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047337 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.057572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0128 %
Double Excitation Contribution : 8.9872 %
||T1||/||T2|| : 3.1823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.921171 |
| 6 1 | 2 3 | 18 | | -0.209641 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095861 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.094847 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.106256 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062834 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.068104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190801
Printed all double excitations greater than 0.059957
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3205521295 8.7226671544
2 0.7586709829 20.6444876043
3 0.8451205163 22.9968990728
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.065644908294544
@@ 6 2 -108.627526054879382
@@ 6 3 -108.541076521462671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7573 %
Double Excitation Contribution (+/-): 0.2373 % / 1.0054 %
||T1||/||T2|| : 8.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.973059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029870 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049654 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6078 %
Double Excitation Contribution (+/-): 0.2502 % / 1.1420 %
||T1||/||T2|| : 8.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.969076 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.023925 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.025612 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.025592 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.029542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9362 %
Double Excitation Contribution (+/-): 0.2230 % / 2.8408 %
||T1||/||T2|| : 5.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.902723 |
| 6 1 | 2 3 | 18 | | -0.355813 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.065223 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.042061 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.039155 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.048087 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.058095 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.042721 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.045463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035008
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3712377988 10.1018943751
2 0.7740844974 21.0639106690
3 0.8635750636 23.4990728509
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.014959239014757
@@ 7 2 -108.612112540391962
@@ 7 3 -108.522621974124363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2623 %
Double Excitation Contribution : 5.7377 %
||T1||/||T2|| : 4.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.954073 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.087363 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.138973 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9272 %
Double Excitation Contribution : 5.0728 %
||T1||/||T2|| : 4.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.966154 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.046926 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.048154 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047337 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.057572 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.045244 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.050737 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.069118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0128 %
Double Excitation Contribution : 8.9872 %
||T1||/||T2|| : 3.1823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.921171 |
| 7 1 | 2 3 | 18 | | -0.209641 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095861 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.106256 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.094847 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.062834 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.068104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.190801
Printed all double excitations greater than 0.059957
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3205521295 8.7226671544
2 0.7586709829 20.6444876043
3 0.8451205163 22.9968990728
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.065644908294558
@@ 7 2 -108.627526054879382
@@ 7 3 -108.541076521462685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7573 %
Double Excitation Contribution (+/-): 0.2373 % / 1.0054 %
||T1||/||T2|| : 8.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.973059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027334 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049654 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6078 %
Double Excitation Contribution (+/-): 0.2502 % / 1.1420 %
||T1||/||T2|| : 8.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.969076 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.023925 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.025592 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.029542 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.025612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9362 %
Double Excitation Contribution (+/-): 0.2230 % / 2.8408 %
||T1||/||T2|| : 5.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.902723 |
| 7 1 | 2 3 | 18 | | -0.355813 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.065223 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.048087 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.042061 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.039155 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.042721 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.058095 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.045463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035008
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4018644479 10.9352878921
2 0.4177735614 11.3681968912
3 0.9797284939 26.6597684692
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.984332589868274
@@ 8 2 -108.968423476394420
@@ 8 3 -108.406468543857486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5736 %
Double Excitation Contribution : 2.4264 %
||T1||/||T2|| : 6.3413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685015 |
| 7 2 | 1 1 | 10 | | -0.685015 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | 0.006434 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | -0.006434 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008514 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010437 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008687 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008514 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.011962 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.009551 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017560 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.015120 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009669 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.010438 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022245 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007286 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009669 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013682 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013173 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007067 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.011962 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.009551 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.010438 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022245 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007286 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009669 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017560 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.015120 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009669 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013682 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010437 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008687 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013173 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007067 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006242 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007743 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006242 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007743 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006601 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.020949 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006746 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.020949 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006746 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.006234 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006234 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009514 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008373 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009332 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007878 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007221 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006582 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008406 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.015749 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.015749 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006650 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006650 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012135 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012135 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008249 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.021989 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006284 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008249 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010829 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.021989 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006284 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006601 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.020949 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006746 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.020949 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006746 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006234 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.006234 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.015749 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009514 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008373 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009332 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007878 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007221 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006582 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008406 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.015749 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012135 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006650 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006650 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012135 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.021989 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008249 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.021989 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006284 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008249 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006284 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010829 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011962 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.011982 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009669 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009174 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006319 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.009132 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.009551 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006673 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014087 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006489 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010667 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006658 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006719 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007311 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.009075 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013682 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.016823 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.019106 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009669 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011386 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.009132 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.009551 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006673 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.011982 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009669 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011962 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007311 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.019106 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009669 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006319 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010667 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006658 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.016823 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014087 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006719 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.009075 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013682 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006489 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011386 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.006231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5250 %
Double Excitation Contribution : 3.4750 %
||T1||/||T2|| : 5.2704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.683626 |
| 7 2 | 1 1 | 10 | | 0.683626 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.059531 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.039209 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.059531 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.039209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4961 %
Double Excitation Contribution : 9.5039 %
||T1||/||T2|| : 3.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.661046 |
| 7 2 | 2 1 | 11 | | 0.661110 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.080737 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.080743 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.084753 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.073527 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.084748 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.073521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190259
Printed all double excitations greater than 0.061657
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3618411619 9.8461988789
2 0.3957117029 10.7678631840
3 0.8996600006 24.4809939346
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.024355875885206
@@ 8 2 -108.990485334865554
@@ 8 3 -108.486537037167906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3875 %
Double Excitation Contribution (+/-): 0.1009 % / 0.5117 %
||T1||/||T2|| : 12.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.687338 |
| 7 2 | 1 1 | 10 | | 0.687338 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003490 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003490 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004379 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006196 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.003990 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004379 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003602 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005298 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006946 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008696 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008842 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003361 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003354 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003602 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005348 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008696 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004134 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008842 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005298 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006946 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006196 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003990 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003361 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003354 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003285 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003996 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003285 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003996 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003304 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010644 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003475 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004744 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003355 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004996 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004126 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004637 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003996 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003486 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003225 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004342 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007798 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004968 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003334 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009596 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003227 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004478 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.003243 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005255 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003224 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003970 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006066 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003855 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009503 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003256 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004144 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003678 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004057 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005069 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010673 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003304 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004744 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010644 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003475 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003355 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007798 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004996 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004127 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004637 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003996 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003486 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003225 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004342 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004968 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.003243 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005255 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006066 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003224 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003334 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003678 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003970 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004144 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010673 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004057 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009596 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003227 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004478 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003855 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009503 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003256 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005069 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004587 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006071 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005421 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004955 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003908 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004598 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004065 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003333 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004680 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003289 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004218 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005306 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003481 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003392 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006495 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004574 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006775 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008077 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006664 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003361 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005731 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004065 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003333 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004680 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003289 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005348 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004134 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005421 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004955 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004587 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006071 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006495 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006664 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005306 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003481 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008077 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004218 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003392 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004574 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006775 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003361 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005731 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003908 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.003131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0093 %
Double Excitation Contribution (+/-): 0.1242 % / 0.8665 %
||T1||/||T2|| : 9.9969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689716 |
| 7 2 | 1 1 | 10 | | 0.689715 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.030079 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.030079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3518 %
Double Excitation Contribution (+/-): 0.6396 % / 95.0086 %
||T1||/||T2|| : 0.2133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | -0.141643 |
| 8 1 | 1 3 | 7 | | 0.141861 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.666149 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.666164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.041722
Printed all double excitations greater than 0.195600
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3861970377653847
Iter. 1: Coupled cluster CC3 energy : -109.4054856292986102
Iter. 2: Coupled cluster CC3 energy : -109.4040820521545214
Iter. 3: Coupled cluster CC3 energy : -109.4046627356893566
Iter. 4: Coupled cluster CC3 energy : -109.4047028476551446
Iter. 5: Coupled cluster CC3 energy : -109.4047072531133864
Iter. 6: Coupled cluster CC3 energy : -109.4047109328568155
Iter. 7: Coupled cluster CC3 energy : -109.4047122387869564
Iter. 8: Coupled cluster CC3 energy : -109.4047123489282427
Iter. 9: Coupled cluster CC3 energy : -109.4047123906985917
Iter. 10: Coupled cluster CC3 energy : -109.4047124017331782
Iter. 11: Coupled cluster CC3 energy : -109.4047124067978558
CC3 energy converged to within 0.10D-07 is -109.404712406798
Final 2-norm of the CC vector function: 4.35299086D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3861970378
Total CC3 energy: -109.4047124068
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.827577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6767449851 18.4151678025
2 0.7331941593 19.9512279703
3 0.7688783221 20.9222434337
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.727967421670428
@@ 1 2 -108.671518247456902
@@ 1 3 -108.635834084684404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7323 %
Double Excitation Contribution : 9.2677 %
||T1||/||T2|| : 3.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.942231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.061302 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.065090 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.065090 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111862 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190507
Printed all double excitations greater than 0.060886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8182 %
Double Excitation Contribution : 84.1818 %
||T1||/||T2|| : 0.4335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.115442 |
| 1 1 | 2 3 | 28 | | 0.208718 |
| 2 2 | 1 1 | 40 | | -0.178514 |
| 3 3 | 1 1 | 47 | | -0.178514 |
| 5 5 | 1 2 | 68 | | 0.188835 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.322808 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.322808 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.678736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.079544
Printed all double excitations greater than 0.183501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6442 %
Double Excitation Contribution : 88.3558 %
||T1||/||T2|| : 0.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.148640 |
| 1 1 | 2 3 | 28 | | 0.167563 |
| 5 5 | 1 2 | 68 | | -0.244071 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | -0.233903 |
| 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | -0.233903 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.567787 |
| 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | 0.191885 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.567787 |
| 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | 0.191885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.068247
Printed all double excitations greater than 0.187996
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= 0.768878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676851 18.418045
2 0.734578 19.988871
3 0.770680 20.971281
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= 0.770680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676850 18.418037
2 0.734541 19.987883
3 0.770632 20.969969
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.634080207793261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8406 %
Double Excitation Contribution : 9.1594 %
||T1||/||T2|| : 3.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.942823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.061002 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.064803 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.064803 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111431 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190621
Printed all double excitations greater than 0.060529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4349 %
Double Excitation Contribution : 83.5651 %
||T1||/||T2|| : 0.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.110231 |
| 1 1 | 2 3 | 28 | | 0.214407 |
| 2 2 | 1 1 | 40 | | -0.182507 |
| 3 3 | 1 1 | 47 | | -0.182507 |
| 5 5 | 1 2 | 68 | | 0.194061 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.321552 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.321552 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.675573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.081080
Printed all double excitations greater than 0.182828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1492 %
Double Excitation Contribution : 87.8508 %
||T1||/||T2|| : 0.3719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.146474 |
| 1 1 | 2 3 | 28 | | 0.174541 |
| 5 5 | 1 2 | 68 | | -0.250788 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | -0.234631 |
| 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | -0.234631 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.565380 |
| 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | 0.191887 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.565380 |
| 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | 0.191887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.069711
Printed all double excitations greater than 0.187458
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= 0.734541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676911 18.419676
2 0.735363 20.010243
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= 0.735363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676911 18.419676
2 0.735347 20.009805
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.669365598584321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9026 %
Double Excitation Contribution : 9.0974 %
||T1||/||T2|| : 3.1610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.943173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.060848 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.064600 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.064600 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111177 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8075 %
Double Excitation Contribution : 83.1925 %
||T1||/||T2|| : 0.4495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.107223 |
| 1 1 | 2 3 | 28 | | 0.217796 |
| 2 2 | 1 1 | 40 | | -0.184814 |
| 3 3 | 1 1 | 47 | | -0.184814 |
| 5 5 | 1 2 | 68 | | 0.197105 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.320770 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.320770 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.673674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.081994
Printed all double excitations greater than 0.182420
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677014 18.422485
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677014 18.422486
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.727698500296782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9977 %
Double Excitation Contribution : 9.0023 %
||T1||/||T2|| : 3.1794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.943685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.060576 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.064356 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.064356 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.110787 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.110787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.190785
Printed all double excitations greater than 0.060008
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.779044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6290760010 17.1180287598
2 0.7387331585 20.1019518054
3 0.7717250584 20.9997070679
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.775636405823960
@@ 1 2 -108.665979248267604
@@ 1 3 -108.632987348421764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1181 %
Double Excitation Contribution (+/-): 0.4299 % / 1.4520 %
||T1||/||T2|| : 7.2207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.953478 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050830 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2216 %
Double Excitation Contribution (+/-): 0.2740 % / 1.5044 %
||T1||/||T2|| : 7.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.727281 |
| 5 5 | 1 2 | 68 | | -0.599059 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.028982 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.028982 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.028275 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.028275 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.032667 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.032667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2521 %
Double Excitation Contribution (+/-): 0.6759 % / 1.0720 %
||T1||/||T2|| : 7.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.247900 |
| 2 2 | 1 1 | 40 | | 0.668983 |
| 3 3 | 1 1 | 47 | | 0.668983 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.029398 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.027383 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.027383 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.052507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026442
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= 0.771725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629067 17.117781
2 0.738732 20.101924
3 0.771749 21.000361
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.632963331043840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1181 %
Double Excitation Contribution (+/-): 0.4299 % / 1.4520 %
||T1||/||T2|| : 7.2207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.953496 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050831 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2217 %
Double Excitation Contribution (+/-): 0.2740 % / 1.5044 %
||T1||/||T2|| : 7.4319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.727304 |
| 5 5 | 1 2 | 68 | | -0.599079 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.028981 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.028981 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.028275 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.028275 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.032669 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.032669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2528 %
Double Excitation Contribution (+/-): 0.6757 % / 1.0716 %
||T1||/||T2|| : 7.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.247815 |
| 2 2 | 1 1 | 40 | | 0.669001 |
| 3 3 | 1 1 | 47 | | 0.669001 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.029394 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.027380 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.027380 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.052497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026436
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= 0.738732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629124 17.119339
2 0.738802 20.103815
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.665910780233091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1242 %
Double Excitation Contribution (+/-): 0.4284 % / 1.4474 %
||T1||/||T2|| : 7.2326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.953566 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050724 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2283 %
Double Excitation Contribution (+/-): 0.2732 % / 1.4985 %
||T1||/||T2|| : 7.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.727332 |
| 5 5 | 1 2 | 68 | | -0.599145 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.028885 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.028885 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.028248 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.028248 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.032548 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.032548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026621
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629267 17.123229
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.629267 17.123233
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.775445153407659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1416 %
Double Excitation Contribution (+/-): 0.4247 % / 1.4338 %
||T1||/||T2|| : 7.2669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.953745 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050414 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198133
Printed all double excitations greater than 0.027265
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.756887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5091485908 13.8546379237
2 0.7126383006 19.3918745994
3 0.7483530748 20.3637230423
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.895563816016818
@@ 2 2 -108.692074106231587
@@ 2 3 -108.656359332026838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8832 %
Double Excitation Contribution : 19.1168 %
||T1||/||T2|| : 2.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.883071 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.303255 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.169239 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.141210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179870
Printed all double excitations greater than 0.087445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7642 %
Double Excitation Contribution : 5.2358 %
||T1||/||T2|| : 4.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970261 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081650 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057365 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048904 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3406 %
Double Excitation Contribution : 16.6594 %
||T1||/||T2|| : 2.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.897871 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.216459 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.096390 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.090580 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.094919 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.184122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.182582
Printed all double excitations greater than 0.081632
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= 0.748353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509182 13.855537
2 0.712680 19.393022
3 0.748398 20.364941
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.656314558069866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9097 %
Double Excitation Contribution : 19.0903 %
||T1||/||T2|| : 2.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.883221 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.303005 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.169108 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.141065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179900
Printed all double excitations greater than 0.087385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7674 %
Double Excitation Contribution : 5.2326 %
||T1||/||T2|| : 4.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970277 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081622 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057341 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048871 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4453 %
Double Excitation Contribution : 16.5547 %
||T1||/||T2|| : 2.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.898555 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215326 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.096160 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.090617 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.094966 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.182908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.182697
Printed all double excitations greater than 0.081375
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= 0.712680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509322 13.859355
2 0.712851 19.397658
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= 0.712851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509321 13.859339
2 0.712850 19.397639
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.691862250286789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0162 %
Double Excitation Contribution : 18.9838 %
||T1||/||T2|| : 2.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.883824 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.302003 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.168503 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.140545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.180018
Printed all double excitations greater than 0.087141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7824 %
Double Excitation Contribution : 5.2176 %
||T1||/||T2|| : 4.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970354 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081506 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057241 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048701 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.055459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.045684
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510063 13.879526
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510061 13.879463
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.894651493164815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5700 %
Double Excitation Contribution : 18.4300 %
||T1||/||T2|| : 2.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.886947 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.296760 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.165577 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.137567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.180632
Printed all double excitations greater than 0.085860
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.744696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4258801832 11.5887892929
2 0.6879896202 18.7211498890
3 0.7005752849 19.0636232466
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.978832223583026
@@ 2 2 -108.716722786550605
@@ 2 3 -108.704137121853819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4148 %
Double Excitation Contribution (+/-): 0.3092 % / 2.2760 %
||T1||/||T2|| : 6.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964584 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044520 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038903 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.090138 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5161 %
Double Excitation Contribution (+/-): 0.3391 % / 1.1449 %
||T1||/||T2|| : 8.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.948778 |
| 2 1 | 1 3 | 15 | | 0.256931 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028281 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6816 %
Double Excitation Contribution (+/-): 14.1349 % / 56.1835 %
||T1||/||T2|| : 0.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.174964 |
| 2 1 | 1 3 | 15 | | 0.506397 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.491416 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.354817 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.489627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.108962
Printed all double excitations greater than 0.167712
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= 0.700575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425951 11.590723
2 0.688173 18.726151
3 0.701845 19.098169
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= 0.701845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425953 11.590776
2 0.688170 18.726069
3 0.701819 19.097461
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.702893604259046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4289 %
Double Excitation Contribution (+/-): 0.3079 % / 2.2633 %
||T1||/||T2|| : 6.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964664 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044386 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038761 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.089769 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5387 %
Double Excitation Contribution (+/-): 0.3348 % / 1.1265 %
||T1||/||T2|| : 8.2117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.948977 |
| 2 1 | 1 3 | 15 | | 0.256697 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028228 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9029 %
Double Excitation Contribution (+/-): 13.7951 % / 55.3020 %
||T1||/||T2|| : 0.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.173102 |
| 2 1 | 1 3 | 15 | | 0.518895 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.487325 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.350395 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.485657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.111181
Printed all double excitations greater than 0.166249
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= 0.688170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425969 11.591211
2 0.688205 18.727010
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.716507419087137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4314 %
Double Excitation Contribution (+/-): 0.3076 % / 2.2610 %
||T1||/||T2|| : 6.1589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964680 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044360 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038741 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.089714 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5389 %
Double Excitation Contribution (+/-): 0.3348 % / 1.1263 %
||T1||/||T2|| : 8.2122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.948974 |
| 2 1 | 1 3 | 15 | | 0.256707 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028228 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024176
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426391 11.602677
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426391 11.602690
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.978321385295132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.3014 % / 2.1923 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.965110 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043673 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038113 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.087724 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.046284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.756887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5091485908 13.8546379237
2 0.7126383006 19.3918745994
3 0.7483530748 20.3637230423
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.895563816016818
@@ 3 2 -108.692074106231573
@@ 3 3 -108.656359332026852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8832 %
Double Excitation Contribution : 19.1168 %
||T1||/||T2|| : 2.0569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.883071 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.169239 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.303255 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.141210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179870
Printed all double excitations greater than 0.087445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7642 %
Double Excitation Contribution : 5.2358 %
||T1||/||T2|| : 4.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970261 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057365 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081650 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048904 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3406 %
Double Excitation Contribution : 16.6594 %
||T1||/||T2|| : 2.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.897871 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.216459 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.096390 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.094919 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.090580 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.184122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.182582
Printed all double excitations greater than 0.081632
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= 0.748353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509182 13.855537
2 0.712680 19.393022
3 0.748398 20.364941
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.656314558069880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9097 %
Double Excitation Contribution : 19.0903 %
||T1||/||T2|| : 2.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.883221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.169108 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.303005 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.141065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179900
Printed all double excitations greater than 0.087385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7674 %
Double Excitation Contribution : 5.2326 %
||T1||/||T2|| : 4.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970277 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057341 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081622 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048871 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4453 %
Double Excitation Contribution : 16.5547 %
||T1||/||T2|| : 2.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.898555 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215326 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.096160 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.094966 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.090617 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.182908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.182697
Printed all double excitations greater than 0.081375
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= 0.712680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509322 13.859355
2 0.712851 19.397658
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= 0.712851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509321 13.859339
2 0.712850 19.397639
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.691862250286789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0162 %
Double Excitation Contribution : 18.9838 %
||T1||/||T2|| : 2.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.883824 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.168503 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.302003 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.140545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.180018
Printed all double excitations greater than 0.087141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7824 %
Double Excitation Contribution : 5.2176 %
||T1||/||T2|| : 4.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970354 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057241 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081506 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.048701 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.055459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.045684
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510063 13.879526
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510061 13.879463
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.894651493164815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5700 %
Double Excitation Contribution : 18.4300 %
||T1||/||T2|| : 2.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.886947 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.165577 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.296760 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.137567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.180632
Printed all double excitations greater than 0.085860
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.744696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4258801832 11.5887892929
2 0.6879896202 18.7211498890
3 0.7005752849 19.0636232466
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.978832223583041
@@ 3 2 -108.716722786550605
@@ 3 3 -108.704137121853833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4148 %
Double Excitation Contribution (+/-): 0.3092 % / 2.2760 %
||T1||/||T2|| : 6.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964584 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.090138 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044520 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038903 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5161 %
Double Excitation Contribution (+/-): 0.3391 % / 1.1449 %
||T1||/||T2|| : 8.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.948778 |
| 3 1 | 1 3 | 15 | | 0.256931 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028281 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6816 %
Double Excitation Contribution (+/-): 14.1349 % / 56.1835 %
||T1||/||T2|| : 0.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.174964 |
| 3 1 | 1 3 | 15 | | 0.506397 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.491416 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.354817 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.489627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.108962
Printed all double excitations greater than 0.167712
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= 0.700575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425951 11.590723
2 0.688173 18.726151
3 0.701845 19.098169
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= 0.701845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425953 11.590776
2 0.688170 18.726069
3 0.701819 19.097461
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.702893604259046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4289 %
Double Excitation Contribution (+/-): 0.3079 % / 2.2633 %
||T1||/||T2|| : 6.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964664 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.089769 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044386 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038761 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5387 %
Double Excitation Contribution (+/-): 0.3348 % / 1.1265 %
||T1||/||T2|| : 8.2117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.948977 |
| 3 1 | 1 3 | 15 | | 0.256697 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028228 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9029 %
Double Excitation Contribution (+/-): 13.7951 % / 55.3020 %
||T1||/||T2|| : 0.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.173102 |
| 3 1 | 1 3 | 15 | | 0.518895 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.487325 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.350395 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.485657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.111181
Printed all double excitations greater than 0.166249
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= 0.688170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425969 11.591211
2 0.688205 18.727010
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.716507419087137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4314 %
Double Excitation Contribution (+/-): 0.3076 % / 2.2610 %
||T1||/||T2|| : 6.1589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964680 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.089714 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044360 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038741 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5389 %
Double Excitation Contribution (+/-): 0.3348 % / 1.1263 %
||T1||/||T2|| : 8.2122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.948974 |
| 3 1 | 1 3 | 15 | | 0.256707 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028228 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024176
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426391 11.602677
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426391 11.602690
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.978321385295146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.3014 % / 2.1923 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.965110 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.087724 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043673 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038113 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.046284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.855612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7404133393 20.1476718488
2 0.7913027036 21.5324418940
3 0.7983549976 21.7243445747
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.664299067535623
@@ 4 2 -108.613409703197718
@@ 4 3 -108.606357409233524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6694 %
Double Excitation Contribution : 99.3306 %
||T1||/||T2|| : 0.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.022028 |
| 3 2 | 1 1 | 10 | | -0.022028 |
| 4 1 | 1 3 | 7 | | -0.069518 |
| 8 5 | 1 2 | 27 | | 0.024820 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.349327 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.891688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.016364
Printed all double excitations greater than 0.199329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4670 %
Double Excitation Contribution : 13.5330 %
||T1||/||T2|| : 2.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.656103 |
| 3 2 | 1 1 | 10 | | 0.656103 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.144050 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.105133 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.076844 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.144050 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.105133 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.076844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.185975
Printed all double excitations greater than 0.073575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6277 %
Double Excitation Contribution : 10.3723 %
||T1||/||T2|| : 2.9396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.668233 |
| 3 2 | 1 1 | 10 | | -0.668233 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.103306 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.103305 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.103306 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.103305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.189344
Printed all double excitations greater than 0.064412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742449 20.203076
2 0.791590 21.540253
3 0.798650 21.732367
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742439 20.202797
2 0.791588 21.540218
3 0.798648 21.732331
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.606063930438253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6853 %
Double Excitation Contribution : 99.3147 %
||T1||/||T2|| : 0.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.023006 |
| 3 2 | 1 1 | 10 | | -0.023006 |
| 4 1 | 1 3 | 7 | | -0.069935 |
| 8 5 | 1 2 | 27 | | 0.025046 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.351545 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.890735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.016557
Printed all double excitations greater than 0.199313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6127 %
Double Excitation Contribution : 13.3873 %
||T1||/||T2|| : 2.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.656662 |
| 3 2 | 1 1 | 10 | | 0.656662 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.142757 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.104103 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.076563 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.142757 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.104103 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.076563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.186132
Printed all double excitations greater than 0.073177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7616 %
Double Excitation Contribution : 10.2384 %
||T1||/||T2|| : 2.9609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.668736 |
| 3 2 | 1 1 | 10 | | -0.668736 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.102069 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.102069 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.102069 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.102069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063995
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= 0.791588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742685 20.209477
2 0.791620 21.541067
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.613092725683870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6874 %
Double Excitation Contribution : 99.3126 %
||T1||/||T2|| : 0.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.023117 |
| 3 2 | 1 1 | 10 | | -0.023117 |
| 4 1 | 1 3 | 7 | | -0.070002 |
| 8 5 | 1 2 | 27 | | 0.025071 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.351770 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.890622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.016582
Printed all double excitations greater than 0.199311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6124 %
Double Excitation Contribution : 13.3876 %
||T1||/||T2|| : 2.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.656661 |
| 3 2 | 1 1 | 10 | | 0.656661 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.142761 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.104084 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.076563 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.142761 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.104084 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.076563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.186132
Printed all double excitations greater than 0.073178
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.742685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744347 20.254719
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744292 20.253209
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.660420662291102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6996 %
Double Excitation Contribution : 99.3004 %
||T1||/||T2|| : 0.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.023800 |
| 3 2 | 1 1 | 10 | | -0.023800 |
| 4 1 | 1 3 | 7 | | -0.070339 |
| 8 5 | 1 2 | 27 | | 0.025255 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.353557 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.889866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.016728
Printed all double excitations greater than 0.199299
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.834749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7130814861 19.4039342903
2 0.7389562636 20.1080228026
3 0.7845480278 21.3486378157
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.691630920732578
@@ 4 2 -108.665756143218005
@@ 4 3 -108.620164378994900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0362 %
Double Excitation Contribution (+/-): 0.7228 % / 99.2410 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.013263 |
| 3 2 | 1 1 | 10 | | -0.013263 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.340099 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.886584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.003806
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6721 %
Double Excitation Contribution (+/-): 0.1165 % / 90.2114 %
||T1||/||T2|| : 0.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.218524 |
| 3 2 | 1 1 | 10 | | -0.218524 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.470628 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.423668 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.470628 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.423668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.062200
Printed all double excitations greater than 0.190082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8554 %
Double Excitation Contribution (+/-): 0.3304 % / 31.8142 %
||T1||/||T2|| : 1.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.580859 |
| 3 2 | 1 1 | 10 | | 0.580859 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.303136 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.205011 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.303136 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.205011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.164749
Printed all double excitations greater than 0.113392
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.714924 19.454080
2 0.740199 20.141833
3 0.785484 21.374096
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.785484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.714891 19.453162
2 0.740178 20.141257
3 0.785475 21.373869
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.619237166185158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0346 %
Double Excitation Contribution (+/-): 0.7235 % / 99.2419 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.012946 |
| 3 2 | 1 1 | 10 | | -0.012955 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.342163 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.885961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.003720
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0906 %
Double Excitation Contribution (+/-): 0.1171 % / 89.7923 %
||T1||/||T2|| : 0.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.223243 |
| 3 2 | 1 1 | 10 | | -0.223243 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.469578 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.422453 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.469577 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.422452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.063531
Printed all double excitations greater than 0.189641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8939 %
Double Excitation Contribution (+/-): 0.3283 % / 29.7779 %
||T1||/||T2|| : 1.5237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.587937 |
| 3 2 | 1 1 | 10 | | 0.591177 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.294315 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.195602 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.294425 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.195946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.167205
Printed all double excitations greater than 0.109738
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= 0.740178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716496 19.496855
2 0.741265 20.170846
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= 0.741265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716458 19.495821
2 0.741241 20.170197
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.663471282846999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0338 %
Double Excitation Contribution (+/-): 0.7242 % / 99.2420 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.012790 |
| 3 2 | 1 1 | 10 | | -0.012787 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.343879 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.885432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.003675
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4753 %
Double Excitation Contribution (+/-): 0.1176 % / 89.4071 %
||T1||/||T2|| : 0.3421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.227494 |
| 3 2 | 1 1 | 10 | | -0.227494 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.468621 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.421330 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.468623 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.421329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.064731
Printed all double excitations greater than 0.189235
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717316 19.519149
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.717316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717286 19.518348
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.687426301673455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0327 %
Double Excitation Contribution (+/-): 0.7244 % / 99.2428 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.012584 |
| 3 2 | 1 1 | 10 | | -0.012584 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.344771 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.885161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.003619
Printed all double excitations greater than 0.199967
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.703573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4114203324 11.1953167377
2 0.5891931245 16.0327604842
3 0.6981701718 18.9981767890
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.993292074361932
@@ 5 2 -108.815519282313744
@@ 5 3 -108.706542234988248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9812 %
Double Excitation Contribution : 4.0188 %
||T1||/||T2|| : 4.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.682508 |
| 7 3 | 1 1 | 51 | | -0.682508 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072972 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.043068 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072972 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.043068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7404 %
Double Excitation Contribution : 4.2596 %
||T1||/||T2|| : 4.7409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.278558 |
| 6 2 | 1 1 | 43 | | 0.645475 |
| 7 3 | 1 1 | 51 | | 0.645475 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063465 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044173 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063465 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4795 %
Double Excitation Contribution : 7.5205 %
||T1||/||T2|| : 3.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067139 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.079385 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.061456 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099937 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099937 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.055573 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.055573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192332
Printed all double excitations greater than 0.054847
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= 0.698170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411451 11.196160
2 0.589256 16.034475
3 0.698180 18.998439
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.706532595505450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9821 %
Double Excitation Contribution : 4.0179 %
||T1||/||T2|| : 4.8876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.682509 |
| 7 3 | 1 1 | 51 | | -0.682509 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072954 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.043060 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072954 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.043060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7412 %
Double Excitation Contribution : 4.2588 %
||T1||/||T2|| : 4.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.278607 |
| 6 2 | 1 1 | 43 | | 0.645462 |
| 7 3 | 1 1 | 51 | | 0.645462 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063448 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044168 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.063448 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4827 %
Double Excitation Contribution : 7.5173 %
||T1||/||T2|| : 3.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.945464 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067118 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.079365 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.061445 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099910 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099910 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.055566 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.055566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192336
Printed all double excitations greater than 0.054836
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= 0.589256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412045 11.212312
2 0.590454 16.067066
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= 0.590454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412039 11.212150
2 0.590442 16.066747
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.814270287817251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0057 %
Double Excitation Contribution : 3.9943 %
||T1||/||T2|| : 4.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.682570 |
| 7 3 | 1 1 | 51 | | -0.682570 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072320 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.042938 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072320 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.042938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7588 %
Double Excitation Contribution : 4.2412 %
||T1||/||T2|| : 4.7517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.280794 |
| 6 2 | 1 1 | 43 | | 0.644955 |
| 7 3 | 1 1 | 51 | | 0.644955 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062871 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044060 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062871 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041188
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412913 11.235925
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412909 11.235821
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.991803575034666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0395 %
Double Excitation Contribution : 3.9605 %
||T1||/||T2|| : 4.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.682659 |
| 7 3 | 1 1 | 51 | | -0.682659 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.071420 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.042763 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.071420 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.042763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039802
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.666046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3158579465 8.5949319393
2 0.3596195419 9.7857455251
3 0.6609178291 17.9844889788
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.088854460250531
@@ 5 2 -109.045092864860152
@@ 5 3 -108.743794577699632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3618 %
Double Excitation Contribution (+/-): 0.1578 % / 0.4804 %
||T1||/||T2|| : 12.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.683830 |
| 7 3 | 1 1 | 51 | | 0.683830 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004443 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004443 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003538 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003538 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009304 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004249 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005937 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003288 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003826 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003919 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003786 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012213 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003752 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006452 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003935 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005128 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003826 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004249 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003752 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006452 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003919 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003786 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003935 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005128 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009304 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008489 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003640 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004518 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003383 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010483 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012213 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005937 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003288 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003836 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004297 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003836 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004297 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003204 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003266 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011028 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003502 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011028 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003502 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003433 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003433 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008453 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005657 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004316 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004589 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004039 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003603 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004576 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005572 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008453 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003286 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005457 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004174 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010254 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003351 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004800 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004279 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010103 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003546 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011428 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003301 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007946 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004174 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005343 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011428 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003301 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003204 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011028 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003502 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003266 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011028 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003502 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003433 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003433 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005657 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004316 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004589 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004039 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003603 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004576 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008453 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005572 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008453 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011428 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003301 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003286 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005457 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007946 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011428 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004174 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004174 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010254 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003351 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004800 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004279 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010103 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003546 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003301 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005343 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003826 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003826 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010483 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008489 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003640 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004518 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3272 %
Double Excitation Contribution (+/-): 0.1144 % / 0.5584 %
||T1||/||T2|| : 12.1500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.688106 |
| 7 3 | 1 1 | 51 | | 0.688106 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004492 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004492 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003444 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003444 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013699 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004122 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005045 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011462 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004567 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005356 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005602 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003587 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003420 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003748 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005053 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003409 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012116 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003703 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006208 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004182 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004895 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004312 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003379 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003599 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003748 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005045 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003703 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006208 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003420 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005053 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003409 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004182 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004895 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003379 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006895 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011462 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004567 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005356 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004312 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003599 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004694 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013699 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004122 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012116 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005602 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003587 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003976 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003976 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003332 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003300 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011238 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003562 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004977 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003471 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005344 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004458 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004738 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004147 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003635 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004494 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003332 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005544 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008313 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005350 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006282 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003785 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004139 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003499 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010705 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003428 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004876 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004385 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.010386 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003568 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011249 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004046 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005281 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003332 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004977 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003300 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011238 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003562 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003471 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005344 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004458 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004738 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004147 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003635 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004494 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003332 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005544 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008313 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004046 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003499 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005350 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006282 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003785 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011249 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004139 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010705 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003428 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004876 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004385 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010386 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003568 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005281 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004854 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006445 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003542 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005069 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005295 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004974 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004400 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007173 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003642 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004854 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006445 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003542 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005069 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006895 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005295 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004694 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003642 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004974 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004400 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9879 %
Double Excitation Contribution (+/-): 0.3487 % / 1.6634 %
||T1||/||T2|| : 6.9784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.234480 |
| 5 1 | 1 3 | 29 | | 0.929643 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043707 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043707 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.031095 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.030546 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.031095 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.030546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028370
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= 0.660918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315868 8.595213
2 0.359636 9.786193
3 0.660913 17.984369
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.743798979169171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3618 %
Double Excitation Contribution (+/-): 0.1578 % / 0.4804 %
||T1||/||T2|| : 12.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.683830 |
| 7 3 | 1 1 | 51 | | 0.683830 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004443 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004443 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003538 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003538 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009304 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004249 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005937 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003288 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003826 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003919 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003786 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012213 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003752 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006452 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003935 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005128 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003826 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004249 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003752 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006452 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003919 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003786 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003935 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005128 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009304 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008489 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003640 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004518 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003383 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010483 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012213 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005937 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003288 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003836 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004297 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003836 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004297 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003204 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003266 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011028 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003502 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011028 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003502 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003433 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003433 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008453 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005657 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004316 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004589 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004039 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003603 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004576 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005572 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008453 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003286 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005457 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004174 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010253 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003351 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004800 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004279 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010103 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003546 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011428 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003301 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007946 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004174 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005343 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011428 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003301 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003204 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011028 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003502 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003266 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011028 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003502 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003433 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003433 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005657 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004316 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004589 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004039 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003603 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004576 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008453 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005572 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008453 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011428 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003301 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003286 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005457 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007946 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011428 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004174 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004174 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010253 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003351 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004800 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004279 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010103 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003546 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003301 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005343 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003826 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003826 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010483 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008489 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003640 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004518 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3272 %
Double Excitation Contribution (+/-): 0.1144 % / 0.5584 %
||T1||/||T2|| : 12.1500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.688106 |
| 7 3 | 1 1 | 51 | | 0.688106 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004492 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004492 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003444 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003444 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013699 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004122 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005045 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011462 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004567 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005356 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005602 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003587 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003420 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003748 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005053 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003409 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012116 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003703 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006208 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004182 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004895 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004312 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003379 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003599 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003748 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005045 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003703 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006208 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003420 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005053 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003409 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004182 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004895 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003379 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006895 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011462 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004567 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005356 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004312 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003599 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004694 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013699 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004122 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012116 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005602 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003587 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003976 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003976 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003332 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003300 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011238 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003562 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004977 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003471 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005344 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004458 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004738 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004147 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003635 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004494 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003332 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005544 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008313 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005350 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006282 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003785 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004139 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003499 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010705 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003428 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004876 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004385 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.010386 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003568 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011249 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004046 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005281 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003332 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004977 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003300 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011238 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003562 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003471 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005344 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004458 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004738 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004147 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003635 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004494 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003332 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005544 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008313 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004046 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003499 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005350 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006282 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003785 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011249 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004139 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010705 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003428 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004876 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004385 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010386 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003568 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005281 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004854 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006445 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003542 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005069 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005295 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004974 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004400 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007173 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003642 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004854 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006445 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003542 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005069 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006895 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005295 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004694 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003642 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004974 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004400 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9879 %
Double Excitation Contribution (+/-): 0.3487 % / 1.6634 %
||T1||/||T2|| : 6.9784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.234480 |
| 5 1 | 1 3 | 29 | | 0.929643 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043707 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043707 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.031095 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.030546 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.031095 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.030546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028370
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= 0.359636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316561 8.614057
2 0.360637 9.813422
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= 0.360637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316559 8.614012
2 0.360634 9.813352
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.044078361222958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3665 %
Double Excitation Contribution (+/-): 0.1570 % / 0.4765 %
||T1||/||T2|| : 12.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.683744 |
| 7 3 | 1 1 | 51 | | 0.683744 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004434 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004434 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003542 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003542 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009194 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004214 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005913 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003276 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003816 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003842 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003732 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012101 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003722 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006408 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003907 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005096 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003816 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004214 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003722 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006408 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003842 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003732 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003907 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005096 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009194 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008431 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003633 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004502 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003376 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010483 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012101 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005913 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003276 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003839 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004303 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003839 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004303 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003203 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003247 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010993 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003499 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010993 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003499 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003429 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003429 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008413 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005617 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004291 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004580 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004031 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003596 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004567 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005528 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008413 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003286 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005455 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004171 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010159 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003328 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004769 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004229 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010040 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003527 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011395 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003296 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007927 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004171 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005335 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011395 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003296 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003203 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010993 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003499 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003247 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010993 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003499 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003429 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003429 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005617 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004291 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004580 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004031 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003596 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004567 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008413 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005528 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008413 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011395 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003296 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003286 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005455 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007927 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011395 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004171 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004171 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010159 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003328 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004769 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004229 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010040 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003527 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003296 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005335 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003816 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003816 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010483 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008431 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003633 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004502 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3316 %
Double Excitation Contribution (+/-): 0.1134 % / 0.5551 %
||T1||/||T2|| : 12.1902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.688053 |
| 7 3 | 1 1 | 51 | | 0.688053 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004488 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004488 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003449 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003449 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013742 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004149 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005008 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011399 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004570 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005344 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005570 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003577 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003418 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003738 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004988 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003402 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.011998 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003671 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006166 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004153 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004859 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004306 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003367 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003590 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003738 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005008 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003671 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006166 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003418 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004988 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003402 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004153 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004859 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003367 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006784 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011399 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004570 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005344 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004306 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003590 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004656 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013742 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004149 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011998 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005570 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003577 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003982 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003982 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003332 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003282 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011200 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003559 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004964 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003465 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005312 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004434 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004730 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004142 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003628 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004488 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003318 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005504 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008273 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005349 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006271 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003777 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004135 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003486 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010616 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003408 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004849 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004332 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.010328 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003549 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011208 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004041 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005269 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003332 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004964 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003282 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011200 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003559 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003465 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005312 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004434 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004730 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004142 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003628 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004488 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003318 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005504 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008273 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004041 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003486 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005349 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006271 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003777 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011208 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004135 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010616 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003408 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004849 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004332 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010328 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003549 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005269 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004840 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006423 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003528 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005042 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005257 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004972 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004383 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007148 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003621 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004840 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006423 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003528 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005042 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006784 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005257 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004656 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003621 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004972 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004383 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003270
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316654 8.616587
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.088058643759240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3672 %
Double Excitation Contribution (+/-): 0.1568 % / 0.4760 %
||T1||/||T2|| : 12.5313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.683741 |
| 7 3 | 1 1 | 51 | | 0.683741 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004433 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004433 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003541 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003541 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009179 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004212 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005907 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003274 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003182 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003814 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003836 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003725 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012086 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003718 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006402 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003902 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005090 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003814 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004212 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003718 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006402 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003182 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003836 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003725 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003902 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005090 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009179 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008417 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003631 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004499 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003374 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010482 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012086 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005907 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003274 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003837 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004305 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003837 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004305 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003204 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003244 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010987 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003498 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010987 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003498 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003428 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003428 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008409 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005612 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004288 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004579 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004029 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003594 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004566 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005523 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008409 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003287 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005453 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004171 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010150 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003325 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004767 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004223 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010035 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003524 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011391 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003294 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007923 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004171 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005333 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011391 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003294 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003204 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010987 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003498 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003244 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010987 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003498 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003428 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003428 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005612 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004288 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004579 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004029 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003594 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004566 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008409 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005523 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008409 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011391 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003294 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003287 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005453 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007923 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011391 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.004171 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004171 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010150 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003325 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004767 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004223 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.010035 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003524 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003294 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005333 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003814 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003814 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010482 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008417 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003631 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004499 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003182
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.863575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683005144 10.0219668025
2 0.7632542557 20.7692048016
3 0.8518679441 23.1805059221
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.036411892382731
@@ 6 2 -108.641458151101247
@@ 6 3 -108.552844462731926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5252 %
Double Excitation Contribution : 7.4748 %
||T1||/||T2|| : 3.5183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.945400 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163912 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104666 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192380
Printed all double excitations greater than 0.054680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2103 %
Double Excitation Contribution : 6.7897 %
||T1||/||T2|| : 3.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.956920 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052916 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063428 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.054880 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.054104 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059346 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054310 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076911 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.058380 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.065981 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9917 %
Double Excitation Contribution : 27.0083 %
||T1||/||T2|| : 1.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.793843 |
| 6 1 | 1 2 | 9 | | 0.244711 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.314113 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.105046 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.120751 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.229097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.170870
Printed all double excitations greater than 0.103939
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= 0.851868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368321 10.022536
2 0.763316 20.770892
3 0.851978 23.183491
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= 0.851978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368321 10.022532
2 0.763316 20.770878
3 0.851977 23.183464
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.552735772224494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5334 %
Double Excitation Contribution : 7.4666 %
||T1||/||T2|| : 3.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.945443 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163798 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104597 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2167 %
Double Excitation Contribution : 6.7833 %
||T1||/||T2|| : 3.7070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.956956 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052875 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063335 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.054859 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.054080 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059311 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054273 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076879 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.058335 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.065943 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193098
Printed all double excitations greater than 0.052090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2103 %
Double Excitation Contribution : 26.7897 %
||T1||/||T2|| : 1.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.795538 |
| 6 1 | 1 2 | 9 | | 0.243626 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.312157 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.105132 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.120852 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.227497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.171126
Printed all double excitations greater than 0.103517
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= 0.763316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368474 10.026695
2 0.763755 20.782836
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= 0.763755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368474 10.026680
2 0.763753 20.782787
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.640959017469257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5927 %
Double Excitation Contribution : 7.4073 %
||T1||/||T2|| : 3.5356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.945759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162975 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104000 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192450
Printed all double excitations greater than 0.054433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2755 %
Double Excitation Contribution : 6.7245 %
||T1||/||T2|| : 3.7244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.957271 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052410 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.062513 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.054626 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.053912 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.059070 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054017 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076651 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057804 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.065693 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193158
Printed all double excitations greater than 0.051863
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369146 10.044976
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369145 10.044954
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.035567123187363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8105 %
Double Excitation Contribution : 7.1895 %
||T1||/||T2|| : 3.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.946909 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.159972 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101842 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192676
Printed all double excitations greater than 0.053627
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.845121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3178967479 8.6504105466
2 0.7489096262 20.3788675783
3 0.8151148676 22.1804038363
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.086815658882628
@@ 6 2 -108.655802780553742
@@ 6 3 -108.589597539242462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4374 %
Double Excitation Contribution (+/-): 0.2952 % / 1.2674 %
||T1||/||T2|| : 7.9370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.971698 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033451 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059346 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032636 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9789 %
Double Excitation Contribution (+/-): 0.3361 % / 1.6849 %
||T1||/||T2|| : 6.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.969055 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.044662 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030649 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.032276 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034075 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8909 %
Double Excitation Contribution (+/-): 9.1299 % / 44.9792 %
||T1||/||T2|| : 0.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.615865 |
| 6 1 | 1 2 | 9 | | -0.196336 |
| 6 1 | 2 3 | 18 | | -0.150431 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.410400 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.283632 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.457583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.135486
Printed all double excitations greater than 0.147118
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= 0.815115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317957 8.652046
2 0.749054 20.382803
3 0.815887 22.201412
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= 0.815887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317957 8.652043
2 0.749052 20.382749
3 0.815875 22.201092
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.588837268287747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4408 %
Double Excitation Contribution (+/-): 0.2946 % / 1.2646 %
||T1||/||T2|| : 7.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.971716 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033409 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059248 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032577 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9862 %
Double Excitation Contribution (+/-): 0.3349 % / 1.6789 %
||T1||/||T2|| : 6.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.969060 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.044391 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030595 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.032206 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034025 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0667 %
Double Excitation Contribution (+/-): 8.8726 % / 44.0607 %
||T1||/||T2|| : 0.9430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.624877 |
| 6 1 | 1 2 | 9 | | -0.195075 |
| 6 1 | 2 3 | 18 | | -0.154658 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.405968 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.279473 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.452362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.137210
Printed all double excitations greater than 0.145511
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= 0.749052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318087 8.655599
2 0.749367 20.391319
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= 0.749367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318087 8.655597
2 0.749366 20.391299
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.655345952514750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4480 %
Double Excitation Contribution (+/-): 0.2933 % / 1.2587 %
||T1||/||T2|| : 7.9646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.971759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033323 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059050 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032456 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0080 %
Double Excitation Contribution (+/-): 0.3325 % / 1.6595 %
||T1||/||T2|| : 7.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.969106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.043625 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030488 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031971 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.033930 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028227
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318884 8.677272
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318884 8.677267
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.085828704447337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4889 %
Double Excitation Contribution (+/-): 0.2863 % / 1.2248 %
||T1||/||T2|| : 8.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.971990 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032830 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057860 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031777 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024585
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.863575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3683005144 10.0219668025
2 0.7632542557 20.7692048016
3 0.8518679441 23.1805059221
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.036411892382731
@@ 7 2 -108.641458151101247
@@ 7 3 -108.552844462731926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5252 %
Double Excitation Contribution : 7.4748 %
||T1||/||T2|| : 3.5183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.945400 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104666 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163912 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192380
Printed all double excitations greater than 0.054680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2103 %
Double Excitation Contribution : 6.7897 %
||T1||/||T2|| : 3.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.956920 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052916 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063428 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.054880 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.054104 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.058380 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.065981 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054310 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059346 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076911 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.056923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9917 %
Double Excitation Contribution : 27.0083 %
||T1||/||T2|| : 1.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.793843 |
| 7 1 | 1 2 | 9 | | 0.244711 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.314113 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.120751 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.105046 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.229097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.170870
Printed all double excitations greater than 0.103939
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= 0.851868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368321 10.022536
2 0.763316 20.770892
3 0.851978 23.183491
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= 0.851978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368321 10.022532
2 0.763316 20.770878
3 0.851977 23.183464
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.552735772224509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5334 %
Double Excitation Contribution : 7.4666 %
||T1||/||T2|| : 3.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.945443 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104597 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163798 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192389
Printed all double excitations greater than 0.054650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2167 %
Double Excitation Contribution : 6.7833 %
||T1||/||T2|| : 3.7070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.956956 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052875 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063335 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.054859 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.054080 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.058335 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.065943 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054273 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059311 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076879 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.056910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193098
Printed all double excitations greater than 0.052090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2103 %
Double Excitation Contribution : 26.7897 %
||T1||/||T2|| : 1.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.795538 |
| 7 1 | 1 2 | 9 | | 0.243626 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.312157 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.120852 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.105132 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.227497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.171126
Printed all double excitations greater than 0.103517
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= 0.763316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368474 10.026695
2 0.763755 20.782836
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= 0.763755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368474 10.026680
2 0.763753 20.782787
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.640959017469257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5927 %
Double Excitation Contribution : 7.4073 %
||T1||/||T2|| : 3.5356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.945759 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104000 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162975 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192450
Printed all double excitations greater than 0.054433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2755 %
Double Excitation Contribution : 6.7245 %
||T1||/||T2|| : 3.7244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.957271 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.052410 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.062513 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.054626 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.053912 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057804 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.065693 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054017 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.059070 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076651 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.056404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193158
Printed all double excitations greater than 0.051863
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369146 10.044976
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369145 10.044954
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.035567123187363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8105 %
Double Excitation Contribution : 7.1895 %
||T1||/||T2|| : 3.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.946909 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101842 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.159972 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192676
Printed all double excitations greater than 0.053627
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.845121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3178967479 8.6504105466
2 0.7489096262 20.3788675783
3 0.8151148676 22.1804038363
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.086815658882628
@@ 7 2 -108.655802780553728
@@ 7 3 -108.589597539242462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4374 %
Double Excitation Contribution (+/-): 0.2952 % / 1.2674 %
||T1||/||T2|| : 7.9370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.971698 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032636 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059346 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033451 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9789 %
Double Excitation Contribution (+/-): 0.3361 % / 1.6849 %
||T1||/||T2|| : 6.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.969055 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.044662 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.032276 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034075 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030649 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8909 %
Double Excitation Contribution (+/-): 9.1299 % / 44.9792 %
||T1||/||T2|| : 0.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.615865 |
| 7 1 | 1 2 | 9 | | -0.196336 |
| 7 1 | 2 3 | 18 | | -0.150431 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.283632 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.410400 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.457583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.135486
Printed all double excitations greater than 0.147118
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= 0.815115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317957 8.652046
2 0.749054 20.382803
3 0.815887 22.201412
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= 0.815887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317957 8.652043
2 0.749052 20.382749
3 0.815875 22.201092
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.588837268287747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4408 %
Double Excitation Contribution (+/-): 0.2946 % / 1.2646 %
||T1||/||T2|| : 7.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.971716 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032577 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059248 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033409 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9862 %
Double Excitation Contribution (+/-): 0.3349 % / 1.6789 %
||T1||/||T2|| : 6.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.969060 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.044391 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.032206 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034025 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030595 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0667 %
Double Excitation Contribution (+/-): 8.8726 % / 44.0607 %
||T1||/||T2|| : 0.9430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.624877 |
| 7 1 | 1 2 | 9 | | -0.195075 |
| 7 1 | 2 3 | 18 | | -0.154658 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.279473 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.405968 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.452362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.137210
Printed all double excitations greater than 0.145511
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= 0.749052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318087 8.655599
2 0.749367 20.391319
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= 0.749367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318087 8.655597
2 0.749366 20.391299
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.655345952514750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4480 %
Double Excitation Contribution (+/-): 0.2933 % / 1.2587 %
||T1||/||T2|| : 7.9646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.971759 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032456 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059050 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033323 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0080 %
Double Excitation Contribution (+/-): 0.3325 % / 1.6595 %
||T1||/||T2|| : 7.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.969106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.043625 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031971 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.033930 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030488 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028227
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318884 8.677272
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318884 8.677267
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.085828704447337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4889 %
Double Excitation Contribution (+/-): 0.2863 % / 1.2248 %
||T1||/||T2|| : 8.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.971990 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031777 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057860 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032830 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024585
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.979728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3955999559 10.7648223923
2 0.4096433367 11.1469622245
3 0.9660482422 26.2875098826
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.009112450939696
@@ 8 2 -108.995069070078927
@@ 8 3 -108.438664164643257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4168 %
Double Excitation Contribution : 2.5832 %
||T1||/||T2|| : 6.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685393 |
| 7 2 | 1 1 | 10 | | -0.685393 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008658 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010685 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008758 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008658 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012578 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010255 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017006 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014667 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009693 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.009991 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022511 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006977 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009693 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014342 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013438 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006873 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012578 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010255 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.009991 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022511 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006977 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009693 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017006 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014667 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009693 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014342 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010685 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008758 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013438 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006873 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007612 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007612 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006634 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022014 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006886 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022014 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006886 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010337 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009145 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009669 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008179 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007456 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006648 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008770 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016796 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016796 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006944 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006944 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012483 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012483 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008396 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023031 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006540 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008396 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011226 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.023031 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006540 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006634 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022014 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006886 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022014 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006886 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016796 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010337 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009145 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009669 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008179 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007456 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006648 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008770 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016796 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012483 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006944 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006944 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012483 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023031 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008396 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.023031 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006540 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008396 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006540 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011226 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012578 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010819 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009693 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009820 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006445 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011642 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010255 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006969 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014977 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006666 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011227 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006907 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006772 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.011029 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.007139 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010321 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014342 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017730 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018662 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009693 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012425 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011642 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010255 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006969 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010819 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009693 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012578 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.011029 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018662 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009693 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006445 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011227 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006907 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017730 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014977 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006772 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.007139 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010321 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014342 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006666 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012425 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.006429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9090 %
Double Excitation Contribution : 4.0910 %
||T1||/||T2|| : 4.8419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682316 |
| 7 2 | 1 1 | 10 | | 0.682316 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074957 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.043393 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074957 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.043393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3138 %
Double Excitation Contribution : 14.6862 %
||T1||/||T2|| : 2.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.642815 |
| 7 2 | 2 1 | 11 | | 0.642855 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.095273 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.095277 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.093894 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.093899 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.105276 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.088384 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.088592 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.088377 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.105272 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.088588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.184731
Printed all double excitations greater than 0.076645
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.966048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395678 10.766932
2 0.409742 11.149658
3 0.966146 26.290163
Converged root to diff. -0.000098 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.438566655036510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4168 %
Double Excitation Contribution : 2.5832 %
||T1||/||T2|| : 6.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685393 |
| 7 2 | 1 1 | 10 | | -0.685393 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008658 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010685 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008758 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008658 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012578 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010255 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017006 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014667 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009693 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.009991 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022511 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006977 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009693 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014342 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013438 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006873 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012578 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010255 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.009991 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022511 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006977 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009693 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017006 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014667 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009693 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014342 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010685 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008758 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013438 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006873 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007612 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007612 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006634 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022014 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006886 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022014 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006886 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010337 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009145 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009669 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008179 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007456 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006648 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008770 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016796 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016796 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006944 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006944 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012483 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012483 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008396 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023031 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006540 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008396 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011226 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.023031 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006540 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006634 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022014 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006886 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022014 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006886 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016796 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010337 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009145 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009669 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008179 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007456 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006648 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008770 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016796 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012483 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006944 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006944 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012483 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023031 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008396 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.023031 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006540 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008396 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006540 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011226 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012578 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010819 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009693 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009820 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006445 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011642 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010255 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006969 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014977 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006666 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011227 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006907 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006772 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.011029 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.007139 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010321 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014342 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017730 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018662 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009693 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012425 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011642 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010255 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006969 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010819 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009693 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012578 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.011029 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018662 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009693 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006445 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011227 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006907 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017730 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014977 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006772 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.007139 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010321 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014342 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006666 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012425 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197400
Printed all double excitations greater than 0.006429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9127 %
Double Excitation Contribution : 4.0873 %
||T1||/||T2|| : 4.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682326 |
| 7 2 | 1 1 | 10 | | 0.682326 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074860 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.043370 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074860 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.043370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3518 %
Double Excitation Contribution : 14.6482 %
||T1||/||T2|| : 2.4139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.642952 |
| 7 2 | 2 1 | 11 | | 0.642989 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.095212 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.095216 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.093612 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.093616 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.105175 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.088168 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.088515 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.088163 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.105170 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.088510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.184772
Printed all double excitations greater than 0.076546
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= 0.409742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398378 10.840425
2 0.412923 11.236216
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= 0.412923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398367 10.840104
2 0.412909 11.235838
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.991802963134688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4347 %
Double Excitation Contribution : 2.5653 %
||T1||/||T2|| : 6.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685328 |
| 7 2 | 1 1 | 10 | | -0.685328 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008656 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010648 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008785 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008656 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012512 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010162 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017088 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014863 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009682 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.010066 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022603 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007057 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009682 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014265 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013402 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006934 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012512 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010162 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.010066 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022603 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007057 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009682 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017088 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014863 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009682 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014265 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010648 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008785 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013402 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006934 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007649 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007649 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006638 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.021903 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006878 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021903 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006878 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010215 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009040 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009621 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008153 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007437 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006645 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008740 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016661 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016661 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006902 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006902 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012458 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012458 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008384 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.022920 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006522 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008384 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011185 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.022920 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006522 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006638 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021903 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006878 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.021903 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006878 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016661 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010215 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009040 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009621 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008153 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007437 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006645 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008740 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016661 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012458 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006902 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006902 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012458 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.022920 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008384 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.022920 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006522 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008384 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006522 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011185 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012512 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.011087 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009682 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009678 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006429 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011287 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010162 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006933 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014781 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006644 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011109 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006859 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006764 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.010504 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006903 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010130 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014265 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017535 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018827 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009682 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012229 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011287 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010162 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006933 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.011087 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009682 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012512 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.010504 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018827 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009682 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006429 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011109 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006859 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017535 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014781 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006764 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006903 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010130 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014265 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006644 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012229 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.006407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0400 %
Double Excitation Contribution : 3.9600 %
||T1||/||T2|| : 4.9247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682660 |
| 7 2 | 1 1 | 10 | | 0.682660 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071407 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.042766 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071407 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.042766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039800
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398420 10.841568
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.006292110751275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4347 %
Double Excitation Contribution : 2.5653 %
||T1||/||T2|| : 6.1630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685328 |
| 7 2 | 1 1 | 10 | | -0.685328 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008656 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010648 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008785 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008656 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012512 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.010162 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.017088 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.014863 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | 0.009682 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.010066 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022603 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007057 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | 0.009682 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014265 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.013402 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006934 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012512 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.010162 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.010066 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022603 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007057 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | -0.009682 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.017088 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.014863 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | -0.009682 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014265 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010648 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008785 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.013402 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006934 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007649 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007649 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006638 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.021903 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.006878 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021903 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006878 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.010215 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009040 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.009621 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.008153 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007437 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006645 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.008740 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.016661 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016661 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006902 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006902 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012458 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | -0.012458 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008384 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.022920 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006522 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.008384 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.011185 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.022920 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006522 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006638 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021903 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006878 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.021903 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.006878 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.016661 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.010215 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009040 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.009621 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.008153 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007437 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006645 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.008740 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016661 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | -0.012458 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006902 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006902 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012458 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.022920 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008384 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.022920 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006522 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.008384 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006522 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.011185 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012512 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.011087 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | -0.009682 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009678 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006429 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011287 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010162 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.006933 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.014781 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006644 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011109 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006859 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | 0.006764 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.010504 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006903 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010130 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014265 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017535 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018827 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | 0.009682 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.012229 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011287 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010162 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.006933 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.011087 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | 0.009682 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012512 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.010504 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018827 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | -0.009682 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006429 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011109 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006859 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017535 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.014781 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | -0.006764 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006903 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010130 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014265 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006644 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.012229 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.006407
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.899660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3586760548 9.7600719328
2 0.3881757597 10.5627997389
3 0.7937684723 21.5995388737
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.046036352043899
@@ 8 2 -109.016536647071888
@@ 8 3 -108.610943934489029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3233 %
Double Excitation Contribution (+/-): 0.1153 % / 0.5613 %
||T1||/||T2|| : 12.1155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688159 |
| 7 2 | 1 1 | 10 | | 0.688159 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003439 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003439 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004494 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006556 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004053 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004494 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003756 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005043 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006778 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009151 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009005 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003398 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003756 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006994 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009151 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004727 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009005 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003293 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005043 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006778 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006556 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004053 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003398 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003969 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003969 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003331 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011270 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003565 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003316 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004988 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003474 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005369 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004479 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004745 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004152 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003641 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004501 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008349 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003350 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005582 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003510 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010786 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003447 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004899 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005350 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004051 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006290 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004430 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010434 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003583 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004413 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003792 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004143 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005289 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011282 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003331 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003316 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004988 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011270 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003565 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003474 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008349 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005369 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004479 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004745 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004152 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003641 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004501 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003350 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005582 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005350 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006290 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003510 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003792 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004051 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004413 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011282 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004143 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010786 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003447 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004899 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004430 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010434 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003583 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005289 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004867 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006463 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005077 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004975 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004210 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004925 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005116 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003555 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005092 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003415 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004458 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005631 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003595 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003421 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008398 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005075 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007192 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008620 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006445 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003739 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006248 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005116 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003555 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005092 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003415 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006994 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004727 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005077 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003293 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004975 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004867 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006463 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008398 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006445 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005631 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003595 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008620 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004458 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003421 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005075 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007192 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003739 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006248 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004210 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.003290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7986 %
Double Excitation Contribution (+/-): 0.1429 % / 1.0586 %
||T1||/||T2|| : 9.0682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689854 |
| 7 2 | 1 1 | 10 | | 0.689853 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.038303 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.022029 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.038303 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.022029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5066 %
Double Excitation Contribution (+/-): 0.6919 % / 96.8016 %
||T1||/||T2|| : 0.1603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | -0.098883 |
| 8 1 | 1 3 | 7 | | 0.118095 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.671162 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.671162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.031664
Printed all double excitations greater than 0.197478
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.793768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359125 9.772286
2 0.388836 10.580774
3 0.796787 21.681687
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.796787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359114 9.771993
2 0.388822 10.580393
3 0.796707 21.679512
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.608004984638413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3251 %
Double Excitation Contribution (+/-): 0.1149 % / 0.5600 %
||T1||/||T2|| : 12.1317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688135 |
| 7 2 | 1 1 | 10 | | 0.688135 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003442 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003442 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004493 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006545 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004054 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004493 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003752 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005047 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006793 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009136 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009010 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003396 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003752 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006945 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009136 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004711 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009010 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005047 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006793 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006545 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004054 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003396 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003973 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003973 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003332 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011254 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003564 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003309 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004983 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003473 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005356 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004469 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004742 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004151 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003638 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004498 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008330 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003349 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005566 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003505 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010746 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003441 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004888 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005350 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004049 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006287 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004406 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010408 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003575 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004406 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003789 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004142 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005285 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011264 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003332 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003309 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004983 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011254 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003564 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003473 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008330 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005356 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004469 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004742 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004151 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003638 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004498 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003349 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005566 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005350 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006287 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003505 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003789 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004049 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004406 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011264 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004142 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010746 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003441 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004888 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004406 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010408 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003575 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005285 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004861 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006454 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005092 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004974 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004198 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004910 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005090 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003548 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005080 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003413 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004443 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005617 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003591 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003420 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008344 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005060 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007182 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008597 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006458 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003727 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006232 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005090 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003548 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005080 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003413 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006945 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004711 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005092 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004974 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004861 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006454 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008344 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006458 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005617 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003591 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008597 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004443 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003420 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005060 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007182 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003727 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006232 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004198 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8081 %
Double Excitation Contribution (+/-): 0.1424 % / 1.0496 %
||T1||/||T2|| : 9.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689859 |
| 7 2 | 1 1 | 10 | | 0.689859 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.037876 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.021958 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.037876 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.021958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5441 %
Double Excitation Contribution (+/-): 0.6876 % / 96.7683 %
||T1||/||T2|| : 0.1616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | -0.099967 |
| 8 1 | 1 3 | 7 | | 0.118739 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.670988 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.670988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.031901
Printed all double excitations greater than 0.197439
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= 0.388822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360551 9.811088
2 0.390891 10.636698
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= 0.390891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360545 9.810940
2 0.390885 10.636509
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.013827889296778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3312 %
Double Excitation Contribution (+/-): 0.1134 % / 0.5554 %
||T1||/||T2|| : 12.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688056 |
| 7 2 | 1 1 | 10 | | 0.688056 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003449 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003449 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004488 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006512 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004056 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004488 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003739 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005062 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006829 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009095 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009015 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003390 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003294 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003739 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006796 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009095 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004660 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009015 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005062 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006829 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006512 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004056 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003390 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003294 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003980 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003980 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003332 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011203 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003559 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003284 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004965 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003467 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005315 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004435 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004732 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004142 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003628 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004488 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008275 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003320 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005506 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003489 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010623 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003410 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004850 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005349 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004041 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006273 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004338 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010333 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003551 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004385 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003778 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004136 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005270 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011212 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003332 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003284 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004965 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011203 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003559 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003467 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008275 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005315 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004435 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004732 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004142 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003628 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004488 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003320 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005506 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005349 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006273 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003489 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003778 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004041 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004385 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011212 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004136 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010623 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003410 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004850 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004338 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010333 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003551 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005270 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004842 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006426 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005135 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004972 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004157 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004863 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004994 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003529 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005044 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003403 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004395 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005573 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003577 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003417 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008173 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005011 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007151 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008519 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006493 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003674 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006168 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004994 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003529 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005044 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003403 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006796 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004660 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005135 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004972 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004842 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006426 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008173 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006493 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005573 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003577 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008519 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004395 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003417 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005011 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007151 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003674 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006168 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004157 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8372 %
Double Excitation Contribution (+/-): 0.1406 % / 1.0223 %
||T1||/||T2|| : 9.2193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689877 |
| 7 2 | 1 1 | 10 | | 0.689877 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.036603 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.021732 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.036603 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.021732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021567
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360625 9.813093
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.044087875070673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3312 %
Double Excitation Contribution (+/-): 0.1134 % / 0.5554 %
||T1||/||T2|| : 12.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688056 |
| 7 2 | 1 1 | 10 | | 0.688056 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003449 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003449 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004488 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006512 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004056 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004488 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003739 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005062 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006829 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009095 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009015 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003390 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003294 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003739 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006796 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009095 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004660 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009015 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005062 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006829 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006512 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004056 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003390 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003294 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003980 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003980 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003332 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011203 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003559 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003284 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004965 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003467 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005315 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004435 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004732 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004142 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003628 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004488 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008275 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003320 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005506 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003489 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010623 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003410 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004850 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005349 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004041 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006273 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004338 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.010333 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.003551 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004385 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003778 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004136 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005270 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011212 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003332 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003284 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004965 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011203 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003559 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003467 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008275 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005315 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004435 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004732 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004142 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003628 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004488 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003320 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005506 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005349 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006273 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003489 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003778 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004041 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004385 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011212 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004136 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010623 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003410 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004850 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004338 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.010333 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.003551 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005270 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004842 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006426 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005135 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004972 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004157 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004863 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004994 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003529 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005044 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003403 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004395 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005573 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003577 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003417 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008173 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005011 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007151 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008519 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006493 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003674 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006168 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004994 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003529 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005044 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003403 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006796 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004660 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005135 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004972 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004842 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006426 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008173 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006493 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005573 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003577 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008519 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004395 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003417 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005011 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007151 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003674 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006168 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004157 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9869810955
Total MP2 energy: -109.3849043976
Total CC2 energy: -109.3907181326
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6782995 | 18.45747 | 148869.525 | 94.81 |
| ^1Ag | 2 | 0.7885556 | 21.45769 | 173067.945 | 96.57 |
| ^1Ag | 3 | 0.8136618 | 22.14086 | 178578.123 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6306771 | 17.16160 | 138417.619 | 98.53 |
| ^3Ag | 2 | 0.7454521 | 20.28478 | 163607.814 | 98.98 |
| ^3Ag | 3 | 0.7895128 | 21.48374 | 173278.028 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5298412 | 14.41771 | 116286.695 | 93.36 |
| ^1B3u | 2 | 0.7323315 | 19.92775 | 160728.193 | 97.03 |
| ^1B3u | 3 | 0.7562879 | 20.57964 | 165986.009 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4327906 | 11.77683 | 94986.558 | 98.59 |
| ^3B3u | 2 | 0.7036003 | 19.14594 | 154422.425 | 99.05 |
| ^3B3u | 3 | 0.7513169 | 20.44437 | 164895.001 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5298412 | 14.41771 | 116286.695 | 93.36 |
| ^1B2u | 2 | 0.7323315 | 19.92775 | 160728.193 | 97.03 |
| ^1B2u | 3 | 0.7562879 | 20.57964 | 165986.009 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4327906 | 11.77683 | 94986.558 | 98.59 |
| ^3B2u | 2 | 0.7036003 | 19.14594 | 154422.425 | 99.05 |
| ^3B2u | 3 | 0.7513169 | 20.44437 | 164895.001 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8218764 | 22.36440 | 180381.026 | 96.88 |
| ^1B1g | 2 | 0.8263378 | 22.48580 | 181360.184 | 97.12 |
| ^1B1g | 3 | 1.2078718 | 32.86786 | 265097.209 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8087594 | 22.00746 | 177502.171 | 99.18 |
| ^3B1g | 2 | 0.8270763 | 22.50589 | 181522.275 | 99.08 |
| ^3B1g | 3 | 1.1994403 | 32.63843 | 263246.718 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4313435 | 11.73745 | 94668.950 | 97.84 |
| ^1B1u | 2 | 0.6128390 | 16.67620 | 134502.611 | 97.25 |
| ^1B1u | 3 | 0.6956025 | 18.92831 | 152667.101 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3325536 | 9.04924 | 72987.084 | 99.52 |
| ^3B1u | 2 | 0.3740750 | 10.17910 | 82099.980 | 99.50 |
| ^3B1u | 3 | 0.6641628 | 18.07279 | 145766.880 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3726408 | 10.14007 | 81785.208 | 95.49 |
| ^1B2g | 2 | 0.7844971 | 21.34725 | 172177.202 | 96.51 |
| ^1B2g | 3 | 0.8643245 | 23.51947 | 189697.300 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3235764 | 8.80496 | 71016.817 | 98.88 |
| ^3B2g | 2 | 0.7681427 | 20.90223 | 168587.827 | 98.95 |
| ^3B2g | 3 | 0.8536579 | 23.22921 | 187356.247 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3726408 | 10.14007 | 81785.208 | 95.49 |
| ^1B3g | 2 | 0.7844971 | 21.34725 | 172177.202 | 96.51 |
| ^1B3g | 3 | 0.8643245 | 23.51947 | 189697.300 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3235764 | 8.80496 | 71016.817 | 98.88 |
| ^3B3g | 2 | 0.7681427 | 20.90223 | 168587.827 | 98.95 |
| ^3B3g | 3 | 0.8536579 | 23.22921 | 187356.247 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4118485 | 11.20697 | 90390.288 | 98.18 |
| ^1Au | 2 | 0.4313433 | 11.73745 | 94668.914 | 97.84 |
| ^1Au | 3 | 0.9999151 | 27.20907 | 219455.991 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3740754 | 10.17911 | 82100.050 | 99.50 |
| ^3Au | 2 | 0.4106761 | 11.17507 | 90132.991 | 99.33 |
| ^3Au | 3 | 0.9880726 | 26.88682 | 216856.879 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7124186611
2 ^1Ag -108.6021625458
3 ^1Ag -108.5770563264
1 ^3Ag -108.7600410482
2 ^3Ag -108.6452660741
3 ^3Ag -108.6012053394
1 ^1B3u -108.8608769620
2 ^1B3u -108.6583865962
3 ^1B3u -108.6344302198
1 ^3B3u -108.9579275238
2 ^3B3u -108.6871177869
3 ^3B3u -108.6394012188
1 ^1B2u -108.8608769620
2 ^1B2u -108.6583865962
3 ^1B2u -108.6344302198
1 ^3B2u -108.9579275238
2 ^3B2u -108.6871177869
3 ^3B2u -108.6394012188
1 ^1B1g -108.5688416984
2 ^1B1g -108.5643803238
3 ^1B1g -108.1828463632
1 ^3B1g -108.5819587252
2 ^3B1g -108.5636417857
3 ^3B1g -108.1912778192
1 ^1B1u -108.9593746539
2 ^1B1u -108.7778791411
3 ^1B1u -108.6951156319
1 ^3B1u -109.0581645039
2 ^3B1u -109.0166430959
3 ^3B1u -108.7265553515
1 ^1B2g -109.0180773014
2 ^1B2g -108.6062210701
3 ^1B2g -108.5263936275
1 ^3B2g -109.0671417022
2 ^3B2g -108.6225754664
3 ^3B2g -108.5370602501
1 ^1B3g -109.0180773014
2 ^1B3g -108.6062210701
3 ^1B3g -108.5263936275
1 ^3B3g -109.0671417022
2 ^3B3g -108.6225754664
3 ^3B3g -108.5370602501
1 ^1Au -108.9788696733
2 ^1Au -108.9593748183
3 ^1Au -108.3908030533
1 ^3Au -109.0166427792
2 ^3Au -108.9800420024
3 ^3Au -108.4026454830
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3907181326
Total CCSD energy: -109.3861970378
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6822966 | 18.56624 | 149746.801 | 93.76 |
| ^1Ag | 2 | 0.7778704 | 21.16693 | 170722.826 | 89.82 |
| ^1Ag | 3 | 0.8275771 | 22.51952 | 181632.166 | 82.52 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6332841 | 17.23254 | 138989.801 | 98.54 |
| ^3Ag | 2 | 0.7427700 | 20.21180 | 163019.165 | 98.63 |
| ^3Ag | 3 | 0.7790443 | 21.19887 | 170980.455 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5177130 | 14.08769 | 113624.860 | 87.82 |
| ^1B3u | 2 | 0.7223701 | 19.65669 | 158541.903 | 95.90 |
| ^1B3u | 3 | 0.7568873 | 20.59595 | 166117.560 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4278560 | 11.64255 | 93903.535 | 98.19 |
| ^3B3u | 2 | 0.6958397 | 18.93476 | 152719.160 | 98.93 |
| ^3B3u | 3 | 0.7446960 | 20.26421 | 163441.879 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5177130 | 14.08769 | 113624.860 | 87.82 |
| ^1B2u | 2 | 0.7223701 | 19.65669 | 158541.903 | 95.90 |
| ^1B2u | 3 | 0.7568873 | 20.59595 | 166117.560 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4278560 | 11.64255 | 93903.535 | 98.19 |
| ^3B2u | 2 | 0.6958397 | 18.93476 | 152719.160 | 98.93 |
| ^3B2u | 3 | 0.7446960 | 20.26421 | 163441.879 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8024578 | 21.83599 | 176119.120 | 92.33 |
| ^1B1g | 2 | 0.8093800 | 22.02435 | 177638.386 | 94.19 |
| ^1B1g | 3 | 0.8556124 | 23.28240 | 187785.214 | 1.25 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7925032 | 21.56511 | 173934.348 | 97.64 |
| ^3B1g | 2 | 0.8077811 | 21.98084 | 177287.452 | 97.62 |
| ^3B1g | 3 | 0.8347493 | 22.71468 | 183206.289 | 13.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4177735 | 11.36819 | 91690.680 | 96.52 |
| ^1B1u | 2 | 0.6117540 | 16.64667 | 134264.479 | 96.28 |
| ^1B1u | 3 | 0.7035726 | 19.14518 | 154416.327 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3161154 | 8.60194 | 69379.302 | 99.43 |
| ^3B1u | 2 | 0.3618410 | 9.84619 | 79414.911 | 99.39 |
| ^3B1u | 3 | 0.6660456 | 18.12402 | 146180.120 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3712378 | 10.10189 | 81477.278 | 94.26 |
| ^1B2g | 2 | 0.7740845 | 21.06391 | 169891.908 | 94.93 |
| ^1B2g | 3 | 0.8635751 | 23.49907 | 189532.817 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3205521 | 8.72267 | 70353.060 | 98.76 |
| ^3B2g | 2 | 0.7586710 | 20.64449 | 166509.033 | 98.61 |
| ^3B2g | 3 | 0.8451205 | 22.99690 | 185482.512 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3712378 | 10.10189 | 81477.278 | 94.26 |
| ^1B3g | 2 | 0.7740845 | 21.06391 | 169891.908 | 94.93 |
| ^1B3g | 3 | 0.8635751 | 23.49907 | 189532.817 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3205521 | 8.72267 | 70353.060 | 98.76 |
| ^3B3g | 2 | 0.7586710 | 20.64449 | 166509.033 | 98.61 |
| ^3B3g | 3 | 0.8451205 | 22.99690 | 185482.512 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4018644 | 10.93529 | 88199.051 | 97.57 |
| ^1Au | 2 | 0.4177736 | 11.36820 | 91690.698 | 96.52 |
| ^1Au | 3 | 0.9797285 | 26.65977 | 215025.548 | 90.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3618412 | 9.84620 | 79414.955 | 99.39 |
| ^3Au | 2 | 0.3957117 | 10.76786 | 86848.679 | 99.01 |
| ^3Au | 3 | 0.8996600 | 24.48099 | 197452.545 | 4.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7039004050
2 ^1Ag -108.6083266016
3 ^1Ag -108.5586199876
1 ^3Ag -108.7529129008
2 ^3Ag -108.6434270609
3 ^3Ag -108.6071527579
1 ^1B3u -108.8684840755
2 ^1B3u -108.6638269707
3 ^1B3u -108.6293097346
1 ^3B3u -108.9583410464
2 ^3B3u -108.6903573395
3 ^3B3u -108.6415010369
1 ^1B2u -108.8684840755
2 ^1B2u -108.6638269707
3 ^1B2u -108.6293097346
1 ^3B2u -108.9583410464
2 ^3B2u -108.6903573395
3 ^3B2u -108.6415010369
1 ^1B1g -108.5837392765
2 ^1B1g -108.5768169916
3 ^1B1g -108.5305846415
1 ^3B1g -108.5936938294
2 ^3B1g -108.5784159638
3 ^3B1g -108.5514477592
1 ^1B1u -108.9684235553
2 ^1B1u -108.7744430525
3 ^1B1u -108.6826244791
1 ^3B1u -109.0700816757
2 ^3B1u -109.0243560753
3 ^3B1u -108.7201513975
1 ^1B2g -109.0149592390
2 ^1B2g -108.6121125404
3 ^1B2g -108.5226219741
1 ^3B2g -109.0656449083
2 ^3B2g -108.6275260549
3 ^3B2g -108.5410765215
1 ^1B3g -109.0149592390
2 ^1B3g -108.6121125404
3 ^1B3g -108.5226219741
1 ^3B3g -109.0656449083
2 ^3B3g -108.6275260549
3 ^3B3g -108.5410765215
1 ^1Au -108.9843325899
2 ^1Au -108.9684234764
3 ^1Au -108.4064685439
1 ^3Au -109.0243558759
2 ^3Au -108.9904853349
3 ^3Au -108.4865370372
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3861970378
Total CC3 energy: -109.4047124068
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6770139 | 18.42249 | 148587.376 | 91.00 |
| ^1Ag | 2 | 0.7353468 | 20.00980 | 161389.968 | 16.81 |
| ^1Ag | 3 | 0.7706322 | 20.96997 | 169134.216 | 12.15 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6292673 | 17.12323 | 138108.197 | 98.14 |
| ^3Ag | 2 | 0.7388016 | 20.10381 | 162148.213 | 98.23 |
| ^3Ag | 3 | 0.7717491 | 21.00036 | 169379.342 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5100609 | 13.87946 | 111945.430 | 81.57 |
| ^1B3u | 2 | 0.7128502 | 19.39764 | 156452.524 | 94.78 |
| ^1B3u | 3 | 0.7483978 | 20.36494 | 164254.340 | 83.45 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4263910 | 11.60269 | 93582.011 | 97.51 |
| ^3B3u | 2 | 0.6882050 | 18.72701 | 151043.535 | 98.54 |
| ^3B3u | 3 | 0.7018188 | 19.09746 | 154031.422 | 30.90 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5100609 | 13.87946 | 111945.430 | 81.57 |
| ^1B2u | 2 | 0.7128502 | 19.39764 | 156452.524 | 94.78 |
| ^1B2u | 3 | 0.7483978 | 20.36494 | 164254.340 | 83.45 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4263910 | 11.60269 | 93582.011 | 97.51 |
| ^3B2u | 2 | 0.6882050 | 18.72701 | 151043.535 | 98.54 |
| ^3B2u | 3 | 0.7018188 | 19.09746 | 154031.422 | 30.90 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7442917 | 20.25321 | 163353.155 | 0.70 |
| ^1B1g | 2 | 0.7916197 | 21.54107 | 173740.436 | 86.61 |
| ^1B1g | 3 | 0.7986485 | 21.73233 | 175283.078 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7172861 | 19.51835 | 157426.102 | 0.03 |
| ^3B1g | 2 | 0.7412411 | 20.17020 | 162683.621 | 10.48 |
| ^3B1g | 3 | 0.7854752 | 21.37387 | 172391.887 | 69.89 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4129088 | 11.23582 | 90623.013 | 96.04 |
| ^1B1u | 2 | 0.5904421 | 16.06675 | 129587.065 | 95.76 |
| ^1B1u | 3 | 0.6981798 | 18.99844 | 153232.755 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3166538 | 8.61659 | 69497.467 | 99.37 |
| ^3B1u | 2 | 0.3606340 | 9.81335 | 79150.023 | 99.33 |
| ^3B1u | 3 | 0.6609134 | 17.98437 | 145053.730 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3691453 | 10.04495 | 81018.024 | 92.81 |
| ^1B2g | 2 | 0.7637534 | 20.78279 | 167624.492 | 93.28 |
| ^1B2g | 3 | 0.8519766 | 23.18346 | 186987.256 | 73.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3188837 | 8.67727 | 69986.882 | 98.49 |
| ^3B2g | 2 | 0.7493665 | 20.39130 | 164466.925 | 98.01 |
| ^3B2g | 3 | 0.8158751 | 22.20109 | 179063.894 | 47.07 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3691453 | 10.04495 | 81018.024 | 92.81 |
| ^1B3g | 2 | 0.7637534 | 20.78279 | 167624.492 | 93.28 |
| ^1B3g | 3 | 0.8519766 | 23.18346 | 186987.256 | 73.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3188837 | 8.67727 | 69986.882 | 98.49 |
| ^3B3g | 2 | 0.7493665 | 20.39130 | 164466.925 | 98.01 |
| ^3B3g | 3 | 0.8158751 | 22.20109 | 179063.894 | 47.07 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3984203 | 10.84157 | 87443.147 | 97.43 |
| ^1Au | 2 | 0.4129094 | 11.23584 | 90623.147 | 96.04 |
| ^1Au | 3 | 0.9661458 | 26.29016 | 212044.481 | 85.35 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3606245 | 9.81309 | 79147.935 | 99.33 |
| ^3Au | 2 | 0.3908845 | 10.63651 | 85789.235 | 98.84 |
| ^3Au | 3 | 0.7967074 | 21.67951 | 174857.066 | 2.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7276985003
2 ^1Ag -108.6693655986
3 ^1Ag -108.6340802078
1 ^3Ag -108.7754451534
2 ^3Ag -108.6659107802
3 ^3Ag -108.6329633310
1 ^1B3u -108.8946514932
2 ^1B3u -108.6918622503
3 ^1B3u -108.6563145581
1 ^3B3u -108.9783213853
2 ^3B3u -108.7165074191
3 ^3B3u -108.7028936043
1 ^1B2u -108.8946514932
2 ^1B2u -108.6918622503
3 ^1B2u -108.6563145581
1 ^3B2u -108.9783213853
2 ^3B2u -108.7165074191
3 ^3B2u -108.7028936043
1 ^1B1g -108.6604206623
2 ^1B1g -108.6130927257
3 ^1B1g -108.6060639304
1 ^3B1g -108.6874263017
2 ^3B1g -108.6634712828
3 ^3B1g -108.6192371662
1 ^1B1u -108.9918035750
2 ^1B1u -108.8142702878
3 ^1B1u -108.7065325955
1 ^3B1u -109.0880586438
2 ^3B1u -109.0440783612
3 ^3B1u -108.7437989792
1 ^1B2g -109.0355671232
2 ^1B2g -108.6409590175
3 ^1B2g -108.5527357722
1 ^3B2g -109.0858287044
2 ^3B2g -108.6553459525
3 ^3B2g -108.5888372683
1 ^1B3g -109.0355671232
2 ^1B3g -108.6409590175
3 ^1B3g -108.5527357722
1 ^3B3g -109.0858287044
2 ^3B3g -108.6553459525
3 ^3B3g -108.5888372683
1 ^1Au -109.0062921108
2 ^1Au -108.9918029631
3 ^1Au -108.4385666550
1 ^3Au -109.0440878751
2 ^3Au -109.0138278893
3 ^3Au -108.6080049846
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10640.239 3137.915
Date and time (Linux) : Wed Oct 9 09:25:13 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 57 minutes 21 seconds
Total wall time used in DALTON: 52 minutes 18 seconds
Date and time (Linux) : Wed Oct 9 09:25:13 2019
Host name : nazare090.cluster
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