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BSE-PES/Data/diatomics/N2/TZ/n2_n2-32.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 08:36:44 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
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 3.200
*******************************************************************
*********** 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 1.60000000 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 1.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.076852 0.000000 1.000000 0.000000
IC 20.076852 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25172.22 MHz ( 0.839655 cm-1)
@ Nuclear repulsion energy : 15.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.668964 -1.148624 -0.545599
Huckel EHT eigenvalues for symmetry : 2
-0.569603
Huckel EHT eigenvalues for symmetry : 3
-0.569603
Huckel EHT eigenvalues for symmetry : 5
-15.669651 -0.879286 -0.365475
Huckel EHT eigenvalues for symmetry : 6
-0.447797
Huckel EHT eigenvalues for symmetry : 7
-0.447797
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:36:44 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -108.448490521 1.44D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009911
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.548120655 2.39D-01 -9.96D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012363
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.551618273 5.97D-02 -3.50D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011949
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.552016661 1.19D-02 -3.98D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011495
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.552034438 2.06D-03 -1.78D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011499
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.552034890 5.03D-04 -4.52D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011470
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.552034915 5.83D-05 -2.49D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011474
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.552034915 7.26D-06 -4.23D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011473
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.552034915 6.31D-07 -6.35D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.552034915278 6.31D-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 -15.80980900 -1.16703583 -0.54346211 0.38471233 0.61157315
1.12183229 1.52082468 1.78997991 2.67159117 3.81211113
4.00629310 4.71315958 5.21635115 5.86496551 8.06067576
11.57024567
2 B3u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799
4.14638384 4.81241978 5.46160536
3 B2u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799
4.14638384 4.81241978 5.46160536
4 B1g 1.12183229 4.00629310 4.71315958
5 B1u -15.80930888 -0.93097273 0.15347132 0.48767871 0.77364278
1.33150510 1.88866429 1.94146643 3.57243655 4.34625028
4.83081642 4.93718306 5.64463589 7.61477768 8.72425114
11.77512427
6 B2g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180
4.62615460 5.28424355 5.71014026
7 B3g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180
4.62615460 5.28424355 5.71014026
8 Au 1.33150510 4.34625028 4.83081642
E(LUMO) : -0.04216757 au (symmetry 7)
- E(HOMO) : -0.45094243 au (symmetry 2)
------------------------------------------
gap : 0.40877486 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.139 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.552034915278
@ Nuclear repulsion: 15.312500000000
@ Electronic energy: -123.864534915278
@ Final gradient norm: 0.000000630663
Date and time (Linux) : Wed Oct 9 08:36:45 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7049 -0.0043 0.0027 0.0221 -0.0158 0.0000 0.0048
2 N :s -0.0099 0.6624 0.1816 -0.2392 -0.0509 0.0000 -0.0581
3 N :s 0.0025 0.0074 -0.0007 -0.5762 -0.0911 -0.0000 -0.2418
4 N :s 0.0005 -0.0598 0.0882 2.3220 0.1356 -0.0000 0.7029
5 N :pz -0.0028 -0.0981 0.6478 -0.0706 -0.0089 -0.0000 0.0949
6 N :pz 0.0019 -0.0106 -0.0014 -0.0751 1.1985 0.0000 0.6354
7 N :pz 0.0007 0.0145 -0.0137 0.1321 -1.0165 -0.0000 -0.5006
8 N :dxx 0.0008 -0.0004 0.0017 -0.0639 -0.0050 0.0082 -0.0316
9 N :dyy 0.0008 -0.0004 0.0017 -0.0639 -0.0050 -0.0082 -0.0316
10 N :dzz 0.0008 0.0034 -0.0050 -0.0638 -0.0137 0.0000 -0.0092
11 N :dxx 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 -0.3421 -0.3955
12 N :dyy 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 0.3421 -0.3955
13 N :dzz 0.0015 0.0103 -0.0204 -0.4282 -0.1248 0.0000 0.2171
14 N :fxxz 0.0000 0.0012 -0.0005 0.0064 -0.0767 0.0068 -0.0478
15 N :fyyz 0.0000 0.0012 -0.0005 0.0064 -0.0767 -0.0068 -0.0478
16 N :fzzz -0.0000 -0.0004 0.0009 0.0036 -0.0822 -0.0000 -0.0329
Orbital 8 9 10 11 12 13
1 N :s 0.5585 -0.0407 -0.2652 -0.0000 -0.0000 -0.0904
2 N :s 2.7657 -0.0759 -0.8249 -0.0000 -0.0000 -0.2316
3 N :s -0.9370 -0.0143 0.3395 0.0000 0.0000 0.2289
4 N :s 0.9721 0.0561 0.1701 0.0000 0.0000 -0.1609
5 N :pz 0.0524 -3.1739 0.2954 0.0000 0.0000 0.6262
6 N :pz -0.2161 4.7591 -1.3496 -0.0000 0.0000 -2.8843
7 N :pz -0.0138 0.2569 0.1325 -0.0000 0.0000 0.2962
8 N :dxx -0.1318 0.0062 0.1259 -0.0294 -0.4100 -0.1946
9 N :dyy -0.1318 0.0062 0.1259 0.0294 0.4100 -0.1946
10 N :dzz -0.1378 0.0010 -0.0750 0.0000 0.0000 0.4451
11 N :dxx -0.8107 -0.0840 0.0518 -0.0092 0.1955 0.2409
12 N :dyy -0.8107 -0.0840 0.0518 0.0092 -0.1955 0.2409
13 N :dzz -0.7593 0.0758 0.1609 -0.0000 -0.0000 -0.1938
14 N :fxxz 0.0259 -0.3033 -0.0643 -0.3459 0.0332 0.3350
15 N :fyyz 0.0259 -0.3033 -0.0643 0.3459 -0.0332 0.3350
16 N :fzzz 0.0057 -0.3282 0.3299 0.0000 -0.0000 0.3894
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6209 -0.1777 0.1890 -3.0912 0.3741 -0.0000 0.1182
2 N :px -0.0294 -1.1024 -0.0644 4.7579 -0.6253 0.0000 -0.3735
3 N :px 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193
4 N :dxz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258
5 N :dxz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792
6 N :fxxx 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403
7 N :fxyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403
8 N :fxzz 0.0047 0.0746 0.0014 -0.3055 0.4671 -0.0000 0.0443
Orbital 8
1 N :px -0.8577
2 N :px 4.8711
3 N :px -0.2479
4 N :dxz 0.0389
5 N :dxz 0.0151
6 N :fxxx -0.6866
7 N :fxyy -0.6866
8 N :fxzz -0.7131
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6209 -0.1777 0.1890 -3.0912 0.3741 0.0000 0.1182
2 N :py -0.0294 -1.1024 -0.0644 4.7579 -0.6253 -0.0000 -0.3735
3 N :py 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193
4 N :dyz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258
5 N :dyz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792
6 N :fxxy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403
7 N :fyyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403
8 N :fyzz 0.0047 0.0746 0.0014 -0.3055 0.4671 0.0000 0.0443
Orbital 8
1 N :py -0.8577
2 N :py 4.8711
3 N :py -0.2479
4 N :dyz 0.0389
5 N :dyz 0.0151
6 N :fxxy -0.6866
7 N :fyyy -0.6866
8 N :fyzz -0.7131
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0164 0.0588 0.8199
2 N :dxy 0.6842 0.0184 -0.3911
3 N :fxyz -0.0136 0.6918 -0.0663
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7047 -0.0002 0.0123 0.0355 -0.1622 -0.0000 0.4404
2 N :s -0.0107 0.7252 -0.2741 -0.0315 -0.7599 -0.0000 2.2576
3 N :s 0.0029 0.0158 -0.0472 -0.4765 -0.6494 0.0000 -1.1432
4 N :s -0.0009 -0.0278 -0.3071 1.8739 5.8596 0.0000 3.6709
5 N :pz -0.0037 0.1610 0.7202 -0.3828 0.1412 0.0000 0.2569
6 N :pz 0.0041 -0.0104 -0.1189 -0.3753 0.6468 -0.0000 -0.2004
7 N :pz 0.0018 -0.0144 0.5189 0.7153 -2.6822 -0.0000 -1.1151
8 N :dxx 0.0008 0.0021 -0.0098 -0.0561 -0.0474 0.0045 -0.1458
9 N :dyy 0.0008 0.0021 -0.0098 -0.0561 -0.0474 -0.0045 -0.1458
10 N :dzz 0.0010 -0.0001 0.0013 -0.0456 -0.0731 -0.0000 -0.1371
11 N :dxx 0.0017 0.0047 -0.0277 -0.3213 -0.5490 -0.3729 -1.0895
12 N :dyy 0.0017 0.0047 -0.0277 -0.3213 -0.5490 0.3729 -1.0895
13 N :dzz 0.0010 0.0014 -0.0270 -0.4494 -0.4659 0.0000 -0.8195
14 N :fxxz -0.0003 0.0005 0.0082 0.0196 -0.0354 -0.0055 0.0138
15 N :fyyz -0.0003 0.0005 0.0082 0.0196 -0.0354 0.0055 0.0138
16 N :fzzz -0.0001 0.0006 0.0080 0.0309 -0.0390 0.0000 0.0268
Orbital 8 9 10 11 12
1 N :s -0.2995 -0.0178 0.0000 0.0000 -0.0680
2 N :s -1.2061 -0.2278 0.0000 0.0000 -0.2874
3 N :s 0.0048 0.1076 -0.0000 -0.0000 0.3111
4 N :s 3.4212 -0.3531 0.0000 -0.0000 -1.8498
5 N :pz -0.9271 2.7248 0.0000 -0.0000 0.2125
6 N :pz 0.8864 -4.1735 -0.0000 0.0000 -0.3582
7 N :pz -1.7758 -0.6352 -0.0000 -0.0000 0.8881
8 N :dxx 0.0278 -0.0071 -0.0903 -0.4081 -0.1946
9 N :dyy 0.0278 -0.0071 0.0903 0.4081 -0.1946
10 N :dzz -0.0027 0.0269 -0.0000 0.0000 0.5230
11 N :dxx -0.3126 0.0941 0.0241 0.2303 0.3947
12 N :dyy -0.3126 0.0941 -0.0241 -0.2303 0.3947
13 N :dzz 0.7629 0.5821 -0.0000 -0.0000 -0.1928
14 N :fxxz -0.0575 0.1013 0.3501 -0.0883 0.1037
15 N :fyyz -0.0575 0.1013 -0.3501 0.0883 0.1037
16 N :fzzz -0.0686 0.2934 0.0000 -0.0000 -0.0112
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438
2 N :px -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936
3 N :px 0.1677 1.2977 -0.4197 0.2105 0.0000 0.0217 -0.3773
4 N :dxz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439
5 N :dxz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544
6 N :fxxx 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123
7 N :fxyy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123
8 N :fxzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233
Orbital 8
1 N :px -1.3225
2 N :px 5.5881
3 N :px -0.2555
4 N :dxz 0.1579
5 N :dxz -0.2699
6 N :fxxx -0.7738
7 N :fxyy -0.7738
8 N :fxzz -0.5390
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438
2 N :py -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936
3 N :py 0.1677 1.2977 -0.4197 0.2105 -0.0000 0.0217 -0.3773
4 N :dyz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439
5 N :dyz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544
6 N :fxxy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123
7 N :fyyy 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123
8 N :fyzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233
Orbital 8
1 N :py -1.3225
2 N :py 5.5881
3 N :py -0.2555
4 N :dyz 0.1579
5 N :dyz -0.2699
6 N :fxxy -0.7738
7 N :fyyy -0.7738
8 N :fyzz -0.5390
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0090 -0.1805 0.8162
2 N :dxy 0.7458 0.0482 -0.4606
3 N :fxyz 0.0110 0.7002 0.1767
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:36:45 2019
Host name : nazare077.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 : -109.2324742066176242
Iter. 1: Coupled cluster CC2 energy : -109.2282981292394766
Iter. 2: Coupled cluster CC2 energy : -109.2762089991496310
Iter. 3: Coupled cluster CC2 energy : -109.2937022126341446
Iter. 4: Coupled cluster CC2 energy : -109.2944479017170494
Iter. 5: Coupled cluster CC2 energy : -109.2946758239588689
Iter. 6: Coupled cluster CC2 energy : -109.2946447465766084
Iter. 7: Coupled cluster CC2 energy : -109.2946575987620719
Iter. 8: Coupled cluster CC2 energy : -109.2946629975281638
Iter. 9: Coupled cluster CC2 energy : -109.2946609305183614
Iter. 10: Coupled cluster CC2 energy : -109.2946615344893360
Iter. 11: Coupled cluster CC2 energy : -109.2946613072860629
Iter. 12: Coupled cluster CC2 energy : -109.2946613156661897
CC2 energy converged to within 0.10D-07 is -109.294661315666
Final 2-norm of the CC vector function: 2.68968497D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5520349153
Total MP2 energy: -109.2324742066
Total CC2 energy: -109.2946613157
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5842031565 15.8969765483
2 0.6269852049 17.0611353042
3 0.6701784406 18.2364830363
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.710458159160922
@@ 1 2 -108.667676110777649
@@ 1 3 -108.624482875071394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6078 %
Double Excitation Contribution : 19.3922 %
||T1||/||T2|| : 2.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.879422 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.101559 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.121875 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.132215 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.205467 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.132216 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.205465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.179564
Printed all double excitations greater than 0.088073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3823 %
Double Excitation Contribution : 11.6177 %
||T1||/||T2|| : 2.7582
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 | | -0.894060 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | 0.077569 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | 0.087504 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | 0.087505 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.075698 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.077779 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.133124 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.111389 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.077782 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.111389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.188024
Printed all double excitations greater than 0.068170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3581 %
Double Excitation Contribution : 45.6419 %
||T1||/||T2|| : 1.0913
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 | | 0.349004 |
| 2 2 | 1 1 | 40 | | 0.417619 |
| 3 3 | 1 1 | 47 | | 0.417617 |
| 5 5 | 2 2 | 69 | | -0.149402 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282530 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.482389 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.147456
Printed all double excitations greater than 0.135118
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5347665333 14.5517375990
2 0.6134594892 16.6930818586
3 0.6933101094 18.8659277638
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.759894782413170
@@ 1 2 -108.681201826438070
@@ 1 3 -108.601351206257974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5421 %
Double Excitation Contribution (+/-): 1.7965 % / 3.6614 %
||T1||/||T2|| : 4.1620
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 | | -0.210873 |
| 5 5 | 1 2 | 68 | | 0.932894 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.067018 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.071788 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.091480 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.067018 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.071788 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.091480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6302 %
Double Excitation Contribution (+/-): 1.3931 % / 1.9766 %
||T1||/||T2|| : 5.3550
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 | | 0.932052 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.037305 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.041968 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.041968 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.046830 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.045986 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.046830 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.045986 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.043662 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.055425 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.055425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0278 %
Double Excitation Contribution (+/-): 14.4579 % / 1.5143 %
||T1||/||T2|| : 2.2937
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 | | 0.203947 |
| 2 2 | 1 1 | 40 | | -0.613219 |
| 3 3 | 1 1 | 47 | | -0.613219 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.363392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.183333
Printed all double excitations greater than 0.079930
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4518746777 12.2961354705
2 0.6655064211 18.1093509182
3 0.7337368152 19.9659943873
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.842786637933827
@@ 2 2 -108.629154894586151
@@ 2 3 -108.560924500468957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0286 %
Double Excitation Contribution : 24.9714 %
||T1||/||T2|| : 1.7334
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 | | 0.839814 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.137682 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.276410 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.229452 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.182282 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.136702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.173238
Printed all double excitations greater than 0.099943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8067 %
Double Excitation Contribution : 6.1933 %
||T1||/||T2|| : 3.8918
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 | | 0.966590 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.062507 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.105829 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | -0.071337 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.114272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4655 %
Double Excitation Contribution : 15.5345 %
||T1||/||T2|| : 2.3318
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 | | -0.854316 |
| 6 5 | 1 2 | 46 | | 0.308492 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.192330 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.169585 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.121547 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.081953 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.105129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183810
Printed all double excitations greater than 0.078828
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3996725984 10.8756446334
2 0.6443499836 17.5336549704
3 0.7143668669 19.4389112834
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.894988717260375
@@ 2 2 -108.650311332031805
@@ 2 3 -108.580294448718774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2207 %
Double Excitation Contribution (+/-): 1.4523 % / 4.3270 %
||T1||/||T2|| : 4.0377
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 | | 0.957877 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (+) 6553 | 0.048745 |
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.072814 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.085745 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.083344 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.105221 |
| 8 5 3 1 | 3 13 1 1 | 41 13 | (-) 6531 | -0.049783 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.049991 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.064941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194135
Printed all double excitations greater than 0.048080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution (+/-): 0.6222 % / 1.3247 %
||T1||/||T2|| : 7.0967
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 | | 0.976878 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.045680 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.049847 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | -0.031780 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | 0.033434 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.045713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7552 %
Double Excitation Contribution (+/-): 2.1484 % / 6.0963 %
||T1||/||T2|| : 3.3360
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 | | -0.902028 |
| 6 5 | 1 2 | 46 | | 0.233093 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.162139 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.115561 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.117482 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.060468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191578
Printed all double excitations greater than 0.057427
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4518743419 12.2961263321
2 0.6655065190 18.1093535823
3 0.7337388356 19.9660493659
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.842786973763396
@@ 3 2 -108.629154796683181
@@ 3 3 -108.560922480044425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0288 %
Double Excitation Contribution : 24.9712 %
||T1||/||T2|| : 1.7334
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 | | 0.839815 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.182286 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.229448 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.276405 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.137686 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.136700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.173238
Printed all double excitations greater than 0.099942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8067 %
Double Excitation Contribution : 6.1933 %
||T1||/||T2|| : 3.8919
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 | | 0.966590 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.062506 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | -0.071335 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.105829 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.114272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4654 %
Double Excitation Contribution : 15.5346 %
||T1||/||T2|| : 2.3318
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 | | -0.854324 |
| 7 5 | 1 2 | 46 | | 0.308474 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.081945 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.169582 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.192340 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.105136 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.121553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183810
Printed all double excitations greater than 0.078828
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3996726038 10.8756447794
2 0.6443501330 17.5336590343
3 0.7143686930 19.4389609735
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.894988711897255
@@ 3 2 -108.650311182683510
@@ 3 3 -108.580292622640101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2207 %
Double Excitation Contribution (+/-): 1.4523 % / 4.3269 %
||T1||/||T2|| : 4.0377
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 | | 0.957877 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.049994 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.105215 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.085747 |
| 5 5 3 1 | 14 13 1 1 | 41 13 | (-) 6531 | -0.049787 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.072819 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.064934 |
| 8 6 1 1 | 2 1 3 3 | 8 17 | (+) 10954 | -0.048748 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.083344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194135
Printed all double excitations greater than 0.048080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution (+/-): 0.6222 % / 1.3247 %
||T1||/||T2|| : 7.0968
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 | | 0.976878 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | -0.031779 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | 0.033433 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.049846 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.045712 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.045679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7559 %
Double Excitation Contribution (+/-): 2.1489 % / 6.0952 %
||T1||/||T2|| : 3.3361
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 | | 0.902032 |
| 7 5 | 1 2 | 46 | | -0.233094 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.117491 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.162099 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.060468 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.115584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057425
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6920070678 18.8304701977
2 0.7009180632 19.0729507167
3 0.8169795012 22.2311430996
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.602654247875833
@@ 4 2 -108.593743252492629
@@ 4 3 -108.477681814439009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.8392 %
Double Excitation Contribution : 55.1608 %
||T1||/||T2|| : 0.9016
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 | | -0.464543 |
| 3 2 | 1 1 | 10 | | -0.464536 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.378939 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.327658 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.378944 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.327663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.133924
Printed all double excitations greater than 0.148541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2167 %
Double Excitation Contribution : 54.7833 %
||T1||/||T2|| : 0.9085
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 | | 0.466542 |
| 3 2 | 1 1 | 10 | | -0.466542 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.353622 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.353622 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.353621 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.353621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.134487
Printed all double excitations greater than 0.148031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0156 %
Double Excitation Contribution : 99.9844 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.008831 |
| 3 2 | 5 1 | 14 | | 0.008831 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499967 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499962 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499965 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002498
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6992175324 19.0266769216
2 0.6998030025 19.0426083715
3 0.8174107366 22.2428776108
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.595443783225790
@@ 4 2 -108.594858313197534
@@ 4 3 -108.477250579070798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1833 %
Double Excitation Contribution (+/-): 0.8855 % / 19.9312 %
||T1||/||T2|| : 1.9503
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 | | 0.618262 |
| 3 2 | 1 1 | 10 | | 0.618133 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.229658 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.193086 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.229714 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.193127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.177970
Printed all double excitations greater than 0.091251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9852 %
Double Excitation Contribution (+/-): 0.8695 % / 23.1453 %
||T1||/||T2|| : 1.7788
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 | | -0.604904 |
| 3 2 | 1 1 | 10 | | 0.604819 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.262852 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.191035 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.262884 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.191061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.174339
Printed all double excitations greater than 0.098010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0178 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9821 %
||T1||/||T2|| : 0.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 18 | | 0.002942 |
| 2 3 | 5 1 | 21 | | 0.008131 |
| 3 2 | 2 1 | 11 | | 0.002950 |
| 3 2 | 5 1 | 14 | | 0.008131 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.458126 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.538381 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.458293 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.538567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002671
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
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 0.2904238072 7.9028338025
2 0.3449060798 9.3853718543
3 0.4744562056 12.9106101022
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.004237508425859
@@ 5 2 -108.949755235848627
@@ 5 3 -108.820205110037548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6494 %
Double Excitation Contribution : 3.3506 %
||T1||/||T2|| : 5.3708
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 | | -0.691694 |
| 7 3 | 1 1 | 51 | | 0.691694 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.047193 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.047193 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.049565 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4439 %
Double Excitation Contribution : 4.5561 %
||T1||/||T2|| : 4.5770
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 | | 0.673356 |
| 6 2 | 1 1 | 43 | | -0.489462 |
| 7 3 | 1 1 | 51 | | -0.489462 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.069005 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.071881 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.071881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8638 %
Double Excitation Contribution : 7.1362 %
||T1||/||T2|| : 3.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.226214 |
| 5 1 | 1 3 | 29 | | 0.849119 |
| 6 2 | 1 1 | 43 | | 0.245485 |
| 7 3 | 1 1 | 51 | | 0.245485 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.114358 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.113108 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.113108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192732
Printed all double excitations greater than 0.053427
*******************************************************************************
--------------------------
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 0.1639222652 4.4605517380
2 0.2142030658 5.8287619212
3 0.3334620489 9.0739639328
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.130739050499230
@@ 5 2 -109.080458249910251
@@ 5 3 -108.961199266738589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2456 %
Double Excitation Contribution (+/-): 0.2660 % / 0.4884 %
||T1||/||T2|| : 11.4700
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 | | 0.690490 |
| 7 3 | 1 1 | 51 | | 0.690490 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.019086 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.019086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2069 %
Double Excitation Contribution (+/-): 0.2018 % / 0.5913 %
||T1||/||T2|| : 11.1844
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 | | 0.697970 |
| 7 3 | 1 1 | 51 | | -0.697970 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.019555 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.019865 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.019555 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.019865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4894 %
Double Excitation Contribution (+/-): 0.4966 % / 1.0141 %
||T1||/||T2|| : 8.0745
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 | | 0.965153 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043993 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043993 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036375 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024582
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2490523474 6.7770591134
2 0.4165040603 11.3336520097
3 0.6481384270 17.6367437577
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.045608968268240
@@ 6 2 -108.878157255371676
@@ 6 3 -108.646522888689802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4384 %
Double Excitation Contribution : 6.5616 %
||T1||/||T2|| : 3.7736
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 | | 0.954452 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.091092 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.129456 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.107974 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.053471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193327
Printed all double excitations greater than 0.051231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9565 %
Double Excitation Contribution : 3.0435 %
||T1||/||T2|| : 5.6442
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 | | 0.970699 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.036373 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.040046 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | -0.041353 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | 2675 | -0.035846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3117 %
Double Excitation Contribution : 20.6883 %
||T1||/||T2|| : 1.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.827505 |
| 6 1 | 1 3 | 17 | | 0.236850 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.117162 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.300826 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.212705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.178114
Printed all double excitations greater than 0.090969
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2141723547 5.8279262319
2 0.3725922839 10.1387517917
3 0.6361102912 17.3094415332
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.080488960930396
@@ 6 2 -108.922069031735973
@@ 6 3 -108.658551024486854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1829 %
Double Excitation Contribution (+/-): 0.5650 % / 1.2520 %
||T1||/||T2|| : 7.3507
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 | | 0.975015 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.034631 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.032907 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.041127 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052502 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030804 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1287 %
Double Excitation Contribution (+/-): 0.2090 % / 0.6623 %
||T1||/||T2|| : 10.6666
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 | | 0.974544 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008737 |
| 5 2 1 1 | 8 3 1 2 | 8 10 | (-) 764 | 0.004330 |
| 5 2 1 1 | 9 3 1 2 | 9 10 | (-) 765 | 0.004513 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008547 |
| 5 2 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.003967 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.004789 |
| 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.004617 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008547 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004863 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.016651 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004324 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.007683 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013121 |
| 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.005162 |
| 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.007113 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.007401 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | -0.005564 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003978 |
| 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | -0.009116 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.014233 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007172 |
| 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | 0.008675 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004043 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 1772 | 0.004337 |
| 5 1 1 2 | 12 1 1 1 | 12 22 | (-) 1776 | -0.003878 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.017547 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.005126 |
| 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.005806 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | -0.004753 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.004047 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007426 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.012061 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.005901 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.006023 |
| 5 1 1 2 | 12 12 3 1 | 40 33 | (-) 2728 | 0.005028 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | -0.004763 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | -0.005091 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.005229 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006514 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008185 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.003874 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.009619 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.016014 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.008084 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | 0.009873 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.005434 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004213 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.010167 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.009627 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.015416 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.017636 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.007929 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.008799 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | 0.009913 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | 0.010031 |
| 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | 0.003985 |
| 5 6 1 5 | 8 1 1 2 | 8 46 | (-) 3788 | 0.004149 |
| 7 6 3 5 | 4 3 1 2 | 54 48 | (-) 4002 | 0.003855 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.014100 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | -0.004619 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004619 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004836 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.008559 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.006428 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.003895 |
| 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004883 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.005219 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004562 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.005218 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.005232 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005087 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003763 |
| 5 1 2 1 | 12 10 1 3 | 36 36 | (-) 6413 | 0.003734 |
| 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | 0.004004 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.006599 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004730 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005244 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (-) 6466 | -0.004269 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.005389 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006570 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.007945 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.004855 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.010827 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.004449 |
| 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.013981 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.006485 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | -0.007048 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008009 |
| 2 1 5 1 | 5 13 1 3 | 46 39 | (+) 6588 | 0.004016 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.005519 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.006702 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004712 |
| 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.003815 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008725 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.006464 |
| 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.003969 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.006464 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004578 |
| 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.005330 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005087 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003763 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005283 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.005803 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007061 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.004254 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.008029 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.005332 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.004143 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006127 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004158 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005201 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.009478 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004929 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.007511 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5460 %
Double Excitation Contribution (+/-): 0.8417 % / 3.6123 %
||T1||/||T2|| : 4.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.935081 |
| 6 1 | 1 3 | 17 | | 0.200318 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.068413 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.064980 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.114059 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.063315 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042209
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2490523474 6.7770591134
2 0.4165040603 11.3336520097
3 0.6481384270 17.6367437577
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.045608968268240
@@ 7 2 -108.878157255371676
@@ 7 3 -108.646522888689816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4384 %
Double Excitation Contribution : 6.5616 %
||T1||/||T2|| : 3.7736
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 | | 0.954452 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.091092 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.107974 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.129456 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.053471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193327
Printed all double excitations greater than 0.051231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9565 %
Double Excitation Contribution : 3.0435 %
||T1||/||T2|| : 5.6442
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 | | 0.970699 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.036373 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.040046 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | 2254 | -0.035846 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | -0.041353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3117 %
Double Excitation Contribution : 20.6883 %
||T1||/||T2|| : 1.9580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.827505 |
| 7 1 | 1 3 | 17 | | 0.236850 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.117162 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.212705 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.300826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.178114
Printed all double excitations greater than 0.090969
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2141723547 5.8279262319
2 0.3725922839 10.1387517917
3 0.6361102912 17.3094415332
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.080488960930410
@@ 7 2 -108.922069031735973
@@ 7 3 -108.658551024486854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1829 %
Double Excitation Contribution (+/-): 0.5650 % / 1.2520 %
||T1||/||T2|| : 7.3507
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 | | 0.975015 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.034631 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.032907 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041282 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052502 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.041127 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1287 %
Double Excitation Contribution (+/-): 0.2090 % / 0.6623 %
||T1||/||T2|| : 10.6666
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 | | 0.974544 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008737 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008547 |
| 5 3 1 1 | 11 3 1 2 | 11 10 | (-) 767 | 0.004330 |
| 5 3 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004513 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008547 |
| 5 3 1 1 | 14 3 1 2 | 14 10 | (-) 770 | 0.003967 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.004789 |
| 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | -0.004617 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.004863 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.016651 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004324 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007172 |
| 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | 0.008675 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.007683 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.013121 |
| 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.005162 |
| 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.007113 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.007401 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | -0.005564 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003978 |
| 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.009116 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.014233 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004043 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 1775 | 0.004337 |
| 5 4 1 2 | 1 1 2 1 | 15 22 | (-) 1779 | -0.003878 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.007511 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.012061 |
| 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.006023 |
| 5 1 1 3 | 11 4 3 1 | 39 28 | (-) 2307 | 0.005028 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | -0.005091 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.017547 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.005126 |
| 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.005806 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.004047 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007426 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | -0.004753 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.005229 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004213 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.009627 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.017636 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.008799 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | 0.010031 |
| 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | 0.003985 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006514 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.003874 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.009619 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.016014 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.008084 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | 0.009873 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008185 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.005434 |
| 5 7 1 5 | 11 1 1 2 | 11 46 | (-) 3791 | 0.004149 |
| 7 7 3 5 | 7 3 1 2 | 57 48 | (-) 4005 | 0.003855 |
| 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.005330 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005087 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003763 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005283 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.014100 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004562 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.005219 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.004855 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.006464 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.010827 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.005218 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.005232 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005087 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003763 |
| 7 2 1 2 | 4 2 1 1 | 4 41 | (-) 8251 | 0.003734 |
| 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | 0.004004 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.004449 |
| 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.013981 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.006485 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | -0.007048 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004730 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005244 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (-) 8304 | -0.004269 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.005389 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006570 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008009 |
| 7 2 1 2 | 6 5 2 1 | 14 44 | (+) 8426 | 0.004016 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.005803 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.006702 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.006464 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | -0.004619 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004619 |
| 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004883 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004836 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.008559 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.005519 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.006599 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.006428 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.003895 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007061 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.007945 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008725 |
| 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.003969 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004712 |
| 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.003815 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004578 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003992 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006127 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004158 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.004143 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.009478 |
| 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.005901 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005201 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.010167 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004929 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | 0.004763 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.004254 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.015416 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.007929 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | -0.009913 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.005332 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.008029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5460 %
Double Excitation Contribution (+/-): 0.8417 % / 3.6123 %
||T1||/||T2|| : 4.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.935081 |
| 7 1 | 1 3 | 17 | | 0.200318 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.068413 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.063315 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.114059 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.064980 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042209
*******************************************************************************
--------------------------
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 0.2585990106 7.0368370349
2 0.2904240555 7.9028405576
3 0.8736263627 23.7725826115
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.036062305023961
@@ 8 2 -109.004237260181483
@@ 8 3 -108.421034952962444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2463 %
Double Excitation Contribution : 2.7537 %
||T1||/||T2|| : 5.9427
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 | | 0.692881 |
| 7 2 | 1 1 | 10 | | -0.692879 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.042372 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.038870 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.038874 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.042369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6495 %
Double Excitation Contribution : 3.3505 %
||T1||/||T2|| : 5.3709
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 | | 0.691694 |
| 7 2 | 1 1 | 10 | | 0.691696 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.038100 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.044769 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.044773 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.038095 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.049561 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.049562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3309 %
Double Excitation Contribution : 10.6691 %
||T1||/||T2|| : 2.8936
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 | | 0.663558 |
| 7 2 | 2 1 | 11 | | 0.663459 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.108625 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.126383 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.126367 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.108647 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.066958 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.066952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.189030
Printed all double excitations greater than 0.065327
*******************************************************************************
--------------------------
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 0.2142013679 5.8287157208
2 0.2547104041 6.9310226691
3 0.8705564565 23.6890462137
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.080459947746903
@@ 8 2 -109.039950911534007
@@ 8 3 -108.424104859187040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2069 %
Double Excitation Contribution (+/-): 0.2018 % / 0.5914 %
||T1||/||T2|| : 11.1840
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 | | 0.697973 |
| 7 2 | 1 1 | 10 | | 0.697968 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.018101 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.021322 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.021323 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.018101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9606 %
Double Excitation Contribution (+/-): 0.2399 % / 0.7994 %
||T1||/||T2|| : 9.7577
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 | | 0.698827 |
| 7 2 | 1 1 | 10 | | -0.698824 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.024666 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.024670 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.024528 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.024528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0928 %
Double Excitation Contribution (+/-): 0.6149 % / 2.2923 %
||T1||/||T2|| : 5.7790
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 | | 0.689590 |
| 7 2 | 2 1 | 11 | | 0.689600 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.048898 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.057899 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.057899 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.048899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034101
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 : -109.2946613156661897
Iter. 1: Coupled cluster CCSD energy : -108.8834029457873953
Iter. 2: Coupled cluster CCSD energy : -109.0667553677168229
Iter. 3: Coupled cluster CCSD energy : -109.0727340408319037
Iter. 4: Coupled cluster CCSD energy : -109.0831884948533599
Iter. 5: Coupled cluster CCSD energy : -109.0884737686328521
Iter. 6: Coupled cluster CCSD energy : -109.0904406517350793
Iter. 7: Coupled cluster CCSD energy : -109.0909638116510791
Iter. 8: Coupled cluster CCSD energy : -109.0911872692658875
Iter. 9: Coupled cluster CCSD energy : -109.0912159701644839
Iter. 10: Coupled cluster CCSD energy : -109.0911901598535820
Iter. 11: Coupled cluster CCSD energy : -109.0912058525640447
Iter. 12: Coupled cluster CCSD energy : -109.0912018067994893
Iter. 13: Coupled cluster CCSD energy : -109.0912011621830970
Iter. 14: Coupled cluster CCSD energy : -109.0912008110338434
Iter. 15: Coupled cluster CCSD energy : -109.0912006125067535
Iter. 16: Coupled cluster CCSD energy : -109.0912004800978963
Iter. 17: Coupled cluster CCSD energy : -109.0912004126992230
Iter. 18: Coupled cluster CCSD energy : -109.0912004535105808
Iter. 19: Coupled cluster CCSD energy : -109.0912004213967634
Iter. 20: Coupled cluster CCSD energy : -109.0912004148940753
CCSD energy converged to within 0.10D-07 is -109.091200414894
Final 2-norm of the CC vector function: 2.06379093D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.2946613157
Total CCSD energy: -109.0912004149
+--------------------------------------------+
! 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 0.2344873629 6.3807257232
2 0.2986101669 8.1255959816
3 0.3658226431 9.9545404933
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.856713052034067
@@ 1 2 -108.792590247953228
@@ 1 3 -108.725377771824810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9320 %
Double Excitation Contribution : 99.0680 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.061010 |
| 2 2 | 2 1 | 41 | | 0.021031 |
| 3 3 | 1 1 | 47 | | -0.061009 |
| 3 3 | 2 1 | 48 | | 0.021030 |
| 5 5 | 1 2 | 68 | | 0.023756 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.400214 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.202801 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.400215 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.734313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.019308
Printed all double excitations greater than 0.199066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0251 %
Double Excitation Contribution : 99.9749 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011204 |
| 3 3 | 5 1 | 51 | | 0.011204 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283814 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.567617 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283805 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283809 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.567617 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003169
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9942 %
Double Excitation Contribution : 95.0058 %
||T1||/||T2|| : 0.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.148490 |
| 2 2 | 2 1 | 41 | | 0.049239 |
| 3 3 | 1 1 | 47 | | 0.148487 |
| 3 3 | 2 1 | 48 | | -0.049241 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.219956 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.219955 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.611256 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.611255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.044695
Printed all double excitations greater than 0.194942
--------------------------
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 0.4177061515 11.3663625754
2 0.4267582741 11.6126833606
3 0.5369974331 14.6124434722
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.673494263393238
@@ 1 2 -108.664442140821947
@@ 1 3 -108.554202981782666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2328 %
Double Excitation Contribution (+/-): 4.1402 % / 85.6270 %
||T1||/||T2|| : 0.3376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.309206 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.626322 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.626322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.063978
Printed all double excitations greater than 0.189491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8143 %
Double Excitation Contribution (+/-): 63.9046 % / 34.2812 %
||T1||/||T2|| : 0.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.051444 |
| 1 1 | 2 3 | 28 | | -0.031458 |
| 1 1 | 4 3 | 30 | | -0.027797 |
| 2 2 | 1 1 | 40 | | 0.044272 |
| 3 3 | 1 1 | 47 | | 0.044272 |
| 5 5 | 1 2 | 68 | | 0.091084 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.251517 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.311267 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.251517 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.311267 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.705924 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.249963 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.249963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.026939
Printed all double excitations greater than 0.198177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6501 %
Double Excitation Contribution (+/-): 0.9360 % / 4.4139 %
||T1||/||T2|| : 4.2062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.929492 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.070086 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.073473 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.070086 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.073473 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.075792 |
| 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.066477 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.046968 |
| 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.066477 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.046968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.194577
Printed all double excitations greater than 0.046260
*******************************************************************************
--------------------------
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 0.3396185154 9.2414899070
2 0.3822164715 10.4006392577
3 0.4329340441 11.7807346122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.751581899507769
@@ 2 2 -108.708983943381739
@@ 2 3 -108.658266370772296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1851 %
Double Excitation Contribution : 83.8149 %
||T1||/||T2|| : 0.4394
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 | | 0.091319 |
| 6 5 | 1 2 | 46 | | 0.384966 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.687103 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.191246 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.524311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.080461
Printed all double excitations greater than 0.183101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0305 %
Double Excitation Contribution : 99.9695 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.007876 |
| 1 2 | 8 1 | 29 | | 0.006615 |
| 2 1 | 5 3 | 19 | | 0.009550 |
| 4 3 | 1 1 | 35 | | 0.007871 |
| 4 3 | 2 1 | 36 | | 0.006615 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.476138 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.476138 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.476130 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.476137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.003493
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2778 %
Double Excitation Contribution : 92.7222 %
||T1||/||T2|| : 0.2802
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 | | -0.258656 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.324378 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.799011 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.315214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.053955
Printed all double excitations greater than 0.192585
*******************************************************************************
--------------------------
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 0.3030935369 8.2475946849
2 0.3513704383 9.5612759968
3 0.3963578514 10.7854457783
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.788106877966214
@@ 2 2 -108.739829976585696
@@ 2 3 -108.694842563522329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7875 %
Double Excitation Contribution (+/-): 5.0971 % / 93.1153 %
||T1||/||T2|| : 0.1349
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 | | 0.120840 |
| 2 1 | 2 3 | 16 | | -0.038677 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.627352 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.215652 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.663369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.026740
Printed all double excitations greater than 0.198204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8239 %
Double Excitation Contribution (+/-): 13.2426 % / 27.9336 %
||T1||/||T2|| : 1.1952
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 | | 0.756366 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.193167 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.356208 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.397283 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.240527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.153393
Printed all double excitations greater than 0.128337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6580 %
Double Excitation Contribution (+/-): 9.0700 % / 13.2720 %
||T1||/||T2|| : 1.8644
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 | | 0.869267 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.289389 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.202714 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.205863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.176248
Printed all double excitations greater than 0.094535
*******************************************************************************
--------------------------
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 0.3396183436 9.2414852316
2 0.3822167088 10.4006457145
3 0.4329341870 11.7807385010
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.751582071326169
@@ 3 2 -108.708983706098238
@@ 3 3 -108.658266227859897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1850 %
Double Excitation Contribution : 83.8150 %
||T1||/||T2|| : 0.4394
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 | | 0.091319 |
| 7 5 | 1 2 | 46 | | 0.384965 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.191246 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.687103 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.524311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.080461
Printed all double excitations greater than 0.183101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0305 %
Double Excitation Contribution : 99.9695 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.007877 |
| 1 3 | 8 1 | 32 | | 0.006614 |
| 3 1 | 5 3 | 19 | | -0.009550 |
| 4 2 | 1 1 | 22 | | -0.007875 |
| 4 2 | 2 1 | 23 | | -0.006614 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.476150 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.476145 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.476151 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.476143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.003493
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2775 %
Double Excitation Contribution : 92.7225 %
||T1||/||T2|| : 0.2802
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 | | -0.258651 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.324370 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.315214 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.799015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.053954
Printed all double excitations greater than 0.192585
*******************************************************************************
--------------------------
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 0.3030935361 8.2475946621
2 0.3513704378 9.5612759821
3 0.3963577844 10.7854439567
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.788106878803234
@@ 3 2 -108.739829977125609
@@ 3 3 -108.694842630464436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7875 %
Double Excitation Contribution (+/-): 5.0971 % / 93.1153 %
||T1||/||T2|| : 0.1349
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 | | -0.120840 |
| 3 1 | 2 3 | 16 | | 0.038677 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.627339 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.215652 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.663382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.026740
Printed all double excitations greater than 0.198204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8239 %
Double Excitation Contribution (+/-): 13.2426 % / 27.9336 %
||T1||/||T2|| : 1.1952
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 | | 0.756366 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.397275 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.193175 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.356208 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.240535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.153393
Printed all double excitations greater than 0.128337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6580 %
Double Excitation Contribution (+/-): 9.0701 % / 13.2719 %
||T1||/||T2|| : 1.8644
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 | | 0.869268 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.202595 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.289389 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.205980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.176248
Printed all double excitations greater than 0.094535
*******************************************************************************
--------------------------
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 0.2986100533 8.1255928884
2 0.3658204720 9.9544814166
3 0.3762019882 10.2369768418
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.792590361627944
@@ 4 2 -108.725379942852726
@@ 4 3 -108.714998426681419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009744 |
| 3 2 | 5 1 | 14 | | 0.009744 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493555 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493555 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493555 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.002756
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7785 %
Double Excitation Contribution : 97.2215 %
||T1||/||T2|| : 0.1691
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 | | -0.110754 |
| 2 3 | 2 1 | 18 | | 0.036728 |
| 3 2 | 1 1 | 10 | | -0.110754 |
| 3 2 | 2 1 | 11 | | 0.036728 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.207326 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.476023 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.435797 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.476023 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.435797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.033337
Printed all double excitations greater than 0.197202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
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 | | -0.007708 |
| 2 3 | 5 1 | 21 | | -0.005105 |
| 3 2 | 1 1 | 10 | | -0.007708 |
| 3 2 | 5 1 | 14 | | -0.005105 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.469073 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.517188 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.469073 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.517188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.002741
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a 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 0.2340384078 6.3685090357
2 0.2949787017 8.0267787861
3 0.3911799015 10.6445465963
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.857162007050604
@@ 4 2 -108.796221713180813
@@ 4 3 -108.700020513344924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1807 %
Double Excitation Contribution (+/-): 0.0658 % / 99.7535 %
||T1||/||T2|| : 0.0425
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 | | 0.027168 |
| 2 3 | 5 1 | 21 | | 0.009482 |
| 3 2 | 1 1 | 10 | | 0.027168 |
| 3 2 | 5 1 | 14 | | 0.009482 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.489301 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487132 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.489301 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.008501
Printed all double excitations greater than 0.199819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6204 %
Double Excitation Contribution (+/-): 0.1485 % / 99.2311 %
||T1||/||T2|| : 0.0790
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 | | -0.053740 |
| 3 2 | 1 1 | 10 | | 0.053740 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.493062 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.482681 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.493062 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.482681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.015753
Printed all double excitations greater than 0.199379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0693 %
Double Excitation Contribution (+/-): 10.0347 % / 83.8960 %
||T1||/||T2|| : 0.2542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.163114 |
| 2 3 | 2 1 | 18 | | -0.056907 |
| 3 2 | 1 1 | 10 | | -0.163114 |
| 3 2 | 2 1 | 11 | | 0.056908 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.273556 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.403400 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.205969 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.411056 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.403400 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.411056 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.205967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.049272
Printed all double excitations greater than 0.193836
*******************************************************************************
--------------------------
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 0.1814586874 4.9377420607
2 0.2707819910 7.3683527953
3 0.5643511604 15.3567762554
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.909741727506542
@@ 5 2 -108.820418423856708
@@ 5 3 -108.526849254479544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7053 %
Double Excitation Contribution : 5.2947 %
||T1||/||T2|| : 4.2293
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 | | -0.683364 |
| 7 3 | 1 1 | 51 | | 0.683364 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.093042 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.093042 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.062675 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.062675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194633
Printed all double excitations greater than 0.046021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0167 %
Double Excitation Contribution : 4.9833 %
||T1||/||T2|| : 4.3666
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 | | 0.710914 |
| 6 2 | 1 1 | 43 | | -0.457045 |
| 7 3 | 1 1 | 51 | | -0.457045 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.070046 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.055819 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.055819 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.045608 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.045608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.044647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3648 %
Double Excitation Contribution : 8.6352 %
||T1||/||T2|| : 3.2528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.301853 |
| 5 1 | 1 3 | 29 | | 0.616887 |
| 5 1 | 2 3 | 30 | | 0.320690 |
| 6 2 | 1 1 | 43 | | 0.374116 |
| 7 3 | 1 1 | 51 | | 0.374116 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.111570 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.089004 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.089004 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.099305 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.099305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.191170
Printed all double excitations greater than 0.058772
*******************************************************************************
--------------------------
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 0.0152180529 0.4141042844
2 0.0962099447 2.6180057699
3 0.2557950991 6.9605387212
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.075982361993425
@@ 5 2 -108.994990470198857
@@ 5 3 -108.835405315774750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4413 %
Double Excitation Contribution (+/-): 0.1569 % / 0.4019 %
||T1||/||T2|| : 13.3408
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 | | 0.691074 |
| 7 3 | 1 1 | 51 | | 0.691074 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005119 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.003676 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008937 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006256 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005669 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.002999 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008937 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006256 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005669 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.002999 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005119 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003676 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005076 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003830 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003185 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005724 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003799 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003915 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006669 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004778 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004269 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003265 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003799 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003265 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003915 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004778 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004269 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003810 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008852 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005076 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008742 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003782 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003302 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003172 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006457 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003007 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006669 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003830 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003185 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005724 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004493 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004493 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003012 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003012 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003435 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011686 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006337 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004149 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011686 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004149 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004007 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005640 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003414 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003062 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003565 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008282 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003465 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004007 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007281 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006599 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004943 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.002994 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004359 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011867 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003096 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012112 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004589 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.002994 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007921 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004359 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004541 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012112 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011686 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004149 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003435 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011686 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006337 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004149 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005640 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003414 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003062 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003565 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008282 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004007 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003465 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004007 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.002994 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012112 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007281 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006599 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004943 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.002994 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007921 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012112 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004589 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004359 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004359 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011867 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003096 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004541 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008852 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006457 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003007 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008742 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003782 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003302 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003810 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3068 %
Double Excitation Contribution (+/-): 0.0846 % / 0.6086 %
||T1||/||T2|| : 11.9694
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 | | 0.698168 |
| 7 3 | 1 1 | 51 | | -0.698168 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.023137 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.023137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0206 %
Double Excitation Contribution (+/-): 0.1520 % / 0.8274 %
||T1||/||T2|| : 10.0550
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 | | 0.961508 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029540 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019793
*******************************************************************************
--------------------------
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 0.1786133441 4.8603163307
2 0.3106726722 8.4538334479
3 0.5560991530 15.1322277115
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.912587070818347
@@ 6 2 -108.780527742654115
@@ 6 3 -108.535101261878381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5898 %
Double Excitation Contribution : 5.4102 %
||T1||/||T2|| : 4.1813
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 | | 0.964243 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066922 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.110943 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.061897 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.049251 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.047356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8506 %
Double Excitation Contribution : 4.1494 %
||T1||/||T2|| : 4.8063
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 | | 0.961628 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.044386 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.050054 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.054932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0757 %
Double Excitation Contribution : 44.9243 %
||T1||/||T2|| : 1.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.715866 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.489448 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.181549 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.316272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.148426
Printed all double excitations greater than 0.134051
*******************************************************************************
--------------------------
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 0.1327868177 3.6133131135
2 0.2621421831 7.1332516630
3 0.5696008991 15.4996289121
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.958413597228954
@@ 6 2 -108.829058231757131
@@ 6 3 -108.521599515782370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8616 %
Double Excitation Contribution (+/-): 0.1398 % / 0.9986 %
||T1||/||T2|| : 9.3191
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 | | 0.979344 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026164 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.036556 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.1089 % / 0.8301 %
||T1||/||T2|| : 10.2714
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 | | 0.969762 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021780 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.020294 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.020534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1164 %
Double Excitation Contribution (+/-): 0.1716 % / 10.7120 %
||T1||/||T2|| : 2.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.923946 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.071915 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.132339 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.073324 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.228488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.188803
Printed all double excitations greater than 0.065981
*******************************************************************************
--------------------------
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 0.1786133441 4.8603163307
2 0.3106726722 8.4538334479
3 0.5560991530 15.1322277115
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.912587070818347
@@ 7 2 -108.780527742654129
@@ 7 3 -108.535101261878381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5898 %
Double Excitation Contribution : 5.4102 %
||T1||/||T2|| : 4.1813
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 | | 0.964243 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.066922 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.061897 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.110943 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.049251 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.047356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8506 %
Double Excitation Contribution : 4.1494 %
||T1||/||T2|| : 4.8063
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 | | 0.961628 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.044386 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.050054 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.054932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0757 %
Double Excitation Contribution : 44.9243 %
||T1||/||T2|| : 1.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.715866 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.181549 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.489448 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.316272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.148426
Printed all double excitations greater than 0.134051
*******************************************************************************
--------------------------
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 0.1327868177 3.6133131135
2 0.2621421831 7.1332516630
3 0.5696008991 15.4996289121
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.958413597228954
@@ 7 2 -108.829058231757131
@@ 7 3 -108.521599515782384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8616 %
Double Excitation Contribution (+/-): 0.1398 % / 0.9986 %
||T1||/||T2|| : 9.3191
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 | | 0.979344 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.036556 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026164 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.1089 % / 0.8301 %
||T1||/||T2|| : 10.2714
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 | | 0.969762 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021780 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.020294 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.020534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1164 %
Double Excitation Contribution (+/-): 0.1716 % / 10.7120 %
||T1||/||T2|| : 2.8615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.923946 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.132339 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.071915 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.073324 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.228488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.188803
Printed all double excitations greater than 0.065981
*******************************************************************************
--------------------------
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 0.1576100483 4.2887875785
2 0.1814587386 4.9377434540
3 0.7993088921 21.7503013658
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.933590366637219
@@ 8 2 -108.909741676304549
@@ 8 3 -108.291891522780062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3960 %
Double Excitation Contribution : 3.6040 %
||T1||/||T2|| : 5.1717
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 | | 0.689075 |
| 7 2 | 1 1 | 10 | | -0.689074 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.045707 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.038810 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.038810 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.045707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7053 %
Double Excitation Contribution : 5.2947 %
||T1||/||T2|| : 4.2293
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 | | 0.683364 |
| 7 2 | 1 1 | 10 | | 0.683364 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.047148 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.052325 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.052325 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.047148 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.062674 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.062674 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.050322 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.050322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194633
Printed all double excitations greater than 0.046020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2263 %
Double Excitation Contribution : 23.7737 %
||T1||/||T2|| : 1.7906
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 | | 0.611335 |
| 7 2 | 2 1 | 11 | | 0.611318 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.159914 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.136724 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.136722 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.159918 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.175655 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.110334 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.175658 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.110336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.174615
Printed all double excitations greater than 0.097517
*******************************************************************************
--------------------------
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 0.0962099521 2.6180059710
2 0.1375507916 3.7429474382
3 0.7227730801 19.6676559792
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.994990462807692
@@ 8 2 -108.953649623308536
@@ 8 3 -108.368427334794532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3068 %
Double Excitation Contribution (+/-): 0.0846 % / 0.6086 %
||T1||/||T2|| : 11.9694
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 | | 0.698167 |
| 7 2 | 1 1 | 10 | | 0.698167 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017547 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8739 %
Double Excitation Contribution (+/-): 0.0984 % / 1.0277 %
||T1||/||T2|| : 9.3701
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 | | 0.697900 |
| 7 2 | 1 1 | 10 | | -0.697900 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.023647 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.023647 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030836 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7479 %
Double Excitation Contribution (+/-): 0.8303 % / 95.4219 %
||T1||/||T2|| : 0.1973
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 | | 0.049980 |
| 6 3 | 2 1 | 19 | | -0.061854 |
| 7 2 | 2 1 | 11 | | -0.061853 |
| 8 1 | 1 3 | 7 | | -0.160367 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.664568 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.664570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.038719
Printed all double excitations greater than 0.196216
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 : -109.0912004148940753
Iter. 1: Coupled cluster CC3 energy : -109.1789721828904902
Iter. 2: Coupled cluster CC3 energy : -109.1479180081575322
Iter. 3: Coupled cluster CC3 energy : -109.1506618170945586
Iter. 4: Coupled cluster CC3 energy : -109.1530689698553118
Iter. 5: Coupled cluster CC3 energy : -109.1542655354144671
Iter. 6: Coupled cluster CC3 energy : -109.1552022791438645
Iter. 7: Coupled cluster CC3 energy : -109.1557284677681423
Iter. 8: Coupled cluster CC3 energy : -109.1557884685232125
Iter. 9: Coupled cluster CC3 energy : -109.1557981285233154
Iter. 10: Coupled cluster CC3 energy : -109.1557928098888226
Iter. 11: Coupled cluster CC3 energy : -109.1557970443860057
Iter. 12: Coupled cluster CC3 energy : -109.1557978544996672
Iter. 13: Coupled cluster CC3 energy : -109.1557990572303112
Iter. 14: Coupled cluster CC3 energy : -109.1557997447166883
Iter. 15: Coupled cluster CC3 energy : -109.1558000159147497
Iter. 16: Coupled cluster CC3 energy : -109.1558001293179387
Iter. 17: Coupled cluster CC3 energy : -109.1558001291413120
CC3 energy converged to within 0.10D-07 is -109.155800129141
Final 2-norm of the CC vector function: 3.61105423D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.0912004149
Total CC3 energy: -109.1558001291
+--------------------------------------------+
! 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= 0.365823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1692407344 4.6052746480
2 0.2450024620 6.6668561247
3 0.2979717409 8.1082235265
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.986559394730321
@@ 1 2 -108.910797667182905
@@ 1 3 -108.857828388199096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6772 %
Double Excitation Contribution : 99.3228 %
||T1||/||T2|| : 0.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.052431 |
| 2 2 | 2 1 | 41 | | 0.018826 |
| 3 3 | 1 1 | 47 | | -0.052431 |
| 3 3 | 2 1 | 48 | | 0.018826 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.401978 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223852 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.401978 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.016459
Printed all double excitations greater than 0.199322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.010968 |
| 3 3 | 5 1 | 51 | | 0.010968 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283480 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.566968 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283480 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283484 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.566974 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003102
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3466 %
Double Excitation Contribution : 98.6534 %
||T1||/||T2|| : 0.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.075016 |
| 2 2 | 2 1 | 41 | | 0.028241 |
| 3 3 | 1 1 | 47 | | 0.075016 |
| 3 3 | 2 1 | 48 | | -0.028241 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.510335 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.510335 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.200712 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.200713 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.352413 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.352413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.023209
Printed all double excitations greater than 0.198649
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= 0.297972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171646 4.670725
2 0.247192 6.726448
3 0.300832 8.186068
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= 0.300832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171546 4.668015
2 0.247102 6.723993
3 0.300718 8.182966
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= 0.300718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171550 4.668123
2 0.247106 6.724090
3 0.300723 8.183089
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.855077142434453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6911 %
Double Excitation Contribution : 99.3089 %
||T1||/||T2|| : 0.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.053024 |
| 2 2 | 2 1 | 41 | | 0.018974 |
| 3 3 | 1 1 | 47 | | -0.053024 |
| 3 3 | 2 1 | 48 | | 0.018974 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402146 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223693 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402146 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.016626
Printed all double excitations greater than 0.199308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.010978 |
| 3 3 | 5 1 | 51 | | 0.010978 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283482 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.566961 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283482 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283482 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.566961 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003105
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4477 %
Double Excitation Contribution : 98.5523 %
||T1||/||T2|| : 0.1212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.077991 |
| 2 2 | 2 1 | 41 | | 0.029019 |
| 3 3 | 1 1 | 47 | | 0.077991 |
| 3 3 | 2 1 | 48 | | -0.029019 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.516271 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.516271 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.343104 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.343104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8845
Printed all single excitations greater than 0.024064
Printed all double excitations greater than 0.198547
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= 0.247106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173384 4.718006
2 0.248762 6.769163
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= 0.248762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173328 4.716498
2 0.248712 6.767794
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.907088272319797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7013 %
Double Excitation Contribution : 99.2987 %
||T1||/||T2|| : 0.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.053451 |
| 2 2 | 2 1 | 41 | | 0.019082 |
| 3 3 | 1 1 | 47 | | -0.053451 |
| 3 3 | 2 1 | 48 | | 0.019082 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402273 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223582 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402273 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.016748
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.010984 |
| 3 3 | 5 1 | 51 | | 0.010984 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283480 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.566958 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.283480 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.283480 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.566957 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.283480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003107
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175763 4.782767
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175686 4.780663
Converged root to diff. 0.000077 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.980113986505586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7151 %
Double Excitation Contribution : 99.2849 %
||T1||/||T2|| : 0.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.054019 |
| 2 2 | 2 1 | 41 | | 0.019232 |
| 3 3 | 1 1 | 47 | | -0.054019 |
| 3 3 | 2 1 | 48 | | 0.019232 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402475 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.223408 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402475 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.714435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.016913
Printed all double excitations greater than 0.199284
--------------------------
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= 0.536997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3220152674 8.7624811628
2 0.3414902746 9.2924230653
3 0.5185034704 14.1091971471
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.833784861738238
@@ 1 2 -108.814309854570283
@@ 1 3 -108.637296658747132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3145 %
Double Excitation Contribution (+/-): 3.5530 % / 91.1325 %
||T1||/||T2|| : 0.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.222536 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.648140 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.648140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.046106
Printed all double excitations greater than 0.194613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2885 %
Double Excitation Contribution (+/-): 63.9897 % / 34.7218 %
||T1||/||T2|| : 0.1143
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 | | -0.034602 |
| 1 1 | 2 3 | 28 | | -0.023006 |
| 1 1 | 4 3 | 30 | | -0.025550 |
| 5 5 | 1 2 | 68 | | 0.092643 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.280253 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.355651 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.280253 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.355651 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.681230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.022703
Printed all double excitations greater than 0.198707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9889 %
Double Excitation Contribution (+/-): 5.7118 % / 14.2993 %
||T1||/||T2|| : 1.9993
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 | | -0.209753 |
| 5 5 | 1 2 | 68 | | 0.835018 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.112610 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.211676 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.112610 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.211676 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.193620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.178873
Printed all double excitations greater than 0.089468
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= 0.518503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167139 4.548084
2 0.322913 8.786914
3 0.342514 9.320275
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= 0.342514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173828 4.730092
2 0.330703 8.998878
3 0.340039 9.252935
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= 0.340039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173916 4.732482
2 0.330800 9.001521
3 0.340149 9.255922
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= 0.340149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173912 4.732376
2 0.330796 9.001404
3 0.340144 9.255797
Converged root to diff. 0.000005 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.815655845966219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1889 %
Double Excitation Contribution (+/-): 0.0613 % / 99.7499 %
||T1||/||T2|| : 0.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.028202 |
| 2 2 | 5 1 | 44 | | 0.009281 |
| 3 3 | 1 1 | 47 | | 0.028202 |
| 3 3 | 5 1 | 51 | | -0.009281 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.973532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.008691
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2996 %
Double Excitation Contribution (+/-): 2.6061 % / 92.0943 %
||T1||/||T2|| : 0.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.221676 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.652967 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.652967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.046042
Printed all double excitations greater than 0.194628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5965 %
Double Excitation Contribution (+/-): 15.2403 % / 83.1632 %
||T1||/||T2|| : 0.1274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.081415 |
| 2 2 | 2 1 | 41 | | -0.031967 |
| 3 3 | 1 1 | 47 | | -0.081415 |
| 3 3 | 2 1 | 48 | | 0.031967 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.260247 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.211105 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.260250 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.211107 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (-) 7936 | 0.847039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.025270
Printed all double excitations greater than 0.198397
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= 0.330796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174240 4.741310
2 0.331176 9.011758
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= 0.331176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174227 4.740945
2 0.331161 9.011355
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.824638926408866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1888 %
Double Excitation Contribution (+/-): 0.0612 % / 99.7500 %
||T1||/||T2|| : 0.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.028195 |
| 2 2 | 5 1 | 44 | | 0.009281 |
| 3 3 | 1 1 | 47 | | 0.028195 |
| 3 3 | 5 1 | 51 | | -0.009281 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.973532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.008690
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3062 %
Double Excitation Contribution (+/-): 2.6019 % / 92.0920 %
||T1||/||T2|| : 0.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.221813 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.652949 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.652949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.046070
Printed all double excitations greater than 0.194622
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179405 4.881846
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179243 4.877446
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179248 4.877584
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.976552202917460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1878 %
Double Excitation Contribution (+/-): 0.0610 % / 99.7512 %
||T1||/||T2|| : 0.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.028098 |
| 2 2 | 5 1 | 44 | | 0.009300 |
| 3 3 | 1 1 | 47 | | 0.028098 |
| 3 3 | 5 1 | 51 | | -0.009300 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.973555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.008668
Printed all double excitations greater than 0.199812
*******************************************************************************
--------------------------
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= 0.432934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2555005491 6.9525236082
2 0.3039209845 8.2701106781
3 0.3509771202 9.5505732676
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.900299580013694
@@ 2 2 -108.851879144662405
@@ 2 3 -108.804823008907775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5777 %
Double Excitation Contribution : 93.4223 %
||T1||/||T2|| : 0.2653
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 | | 0.071448 |
| 6 5 | 1 2 | 46 | | 0.240519 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.713724 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.227955 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.566572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.051294
Printed all double excitations greater than 0.193310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.007419 |
| 1 2 | 8 1 | 29 | | 0.005649 |
| 2 1 | 5 3 | 19 | | 0.009549 |
| 4 3 | 1 1 | 35 | | 0.007419 |
| 4 3 | 2 1 | 36 | | 0.005649 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487996 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487995 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.487995 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.487995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.003284
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9572 %
Double Excitation Contribution : 99.0428 %
||T1||/||T2|| : 0.0983
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 | | -0.036011 |
| 6 5 | 1 2 | 46 | | -0.085265 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.429959 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.825855 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.225935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.019567
Printed all double excitations greater than 0.199041
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= 0.350977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259575 7.063396
2 0.307807 8.375862
3 0.354952 9.658733
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= 0.354952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259388 7.058297
2 0.307626 8.370916
3 0.354767 9.653693
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= 0.354767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259397 7.058554
2 0.307634 8.371148
3 0.354775 9.653927
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.801024817682944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8310 %
Double Excitation Contribution : 93.1690 %
||T1||/||T2|| : 0.2708
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 | | 0.072743 |
| 6 5 | 1 2 | 46 | | 0.245237 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.713305 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.226830 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.565487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.052272
Printed all double excitations greater than 0.193048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.007432 |
| 1 2 | 8 1 | 29 | | 0.005687 |
| 2 1 | 5 3 | 19 | | 0.009553 |
| 4 3 | 1 1 | 35 | | 0.007432 |
| 4 3 | 2 1 | 36 | | 0.005687 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487656 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487656 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.487656 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.487656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.003292
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0237 %
Double Excitation Contribution : 98.9763 %
||T1||/||T2|| : 0.1017
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 | | -0.036449 |
| 6 5 | 1 2 | 46 | | -0.088656 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.427140 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.826062 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.228098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.020235
Printed all double excitations greater than 0.198974
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= 0.307634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261596 7.118402
2 0.309744 8.428566
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= 0.309744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261501 7.115805
2 0.309651 8.426042
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.846148790749240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9705 %
Double Excitation Contribution : 93.0295 %
||T1||/||T2|| : 0.2737
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 | | 0.073423 |
| 6 5 | 1 2 | 46 | | 0.247804 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.713015 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.226267 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.052804
Printed all double excitations greater than 0.192904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.007446 |
| 1 2 | 8 1 | 29 | | 0.005706 |
| 2 1 | 5 3 | 19 | | 0.009557 |
| 4 3 | 1 1 | 35 | | 0.007446 |
| 4 3 | 2 1 | 36 | | 0.005706 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487479 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487479 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.487479 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.487479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.003297
Printed all double excitations greater than 0.199973
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263658 7.174493
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263565 7.171970
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.892235083597328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1057 %
Double Excitation Contribution : 92.8943 %
||T1||/||T2|| : 0.2766
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 | | 0.074089 |
| 6 5 | 1 2 | 46 | | 0.250261 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.712839 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.225684 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.564249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.053313
Printed all double excitations greater than 0.192763
*******************************************************************************
--------------------------
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= 0.396358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154985717 5.8640144315
2 0.2674767629 7.2784129637
3 0.2876745100 7.8280216189
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.940301557431837
@@ 2 2 -108.888323366196985
@@ 2 3 -108.868125619144493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9176 %
Double Excitation Contribution (+/-): 3.8154 % / 94.2670 %
||T1||/||T2|| : 0.1398
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 | | 0.101139 |
| 2 1 | 2 3 | 16 | | -0.038200 |
| 6 5 | 1 2 | 46 | | -0.080107 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.640633 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.665173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.027696
Printed all double excitations greater than 0.198073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7107 %
Double Excitation Contribution (+/-): 33.4240 % / 52.8653 %
||T1||/||T2|| : 0.3986
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 | | 0.363715 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.208682 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.567712 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.579811 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.349679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.074056
Printed all double excitations greater than 0.185784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1681 %
Double Excitation Contribution (+/-): 0.1356 % / 99.6963 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.023300 |
| 1 2 | 8 1 | 29 | | -0.009471 |
| 2 1 | 5 3 | 19 | | 0.018794 |
| 4 3 | 1 1 | 35 | | -0.023301 |
| 4 3 | 2 1 | 36 | | -0.009471 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.490501 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.490504 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490504 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.490501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.008199
Printed all double excitations greater than 0.199832
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= 0.287675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220729 6.006355
2 0.273511 7.442624
3 0.292906 7.970369
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= 0.292906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220491 5.999862
2 0.273244 7.435348
3 0.292667 7.963870
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= 0.292667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220502 6.000162
2 0.273255 7.435644
3 0.292678 7.964168
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.863122325653137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8444 %
Double Excitation Contribution (+/-): 3.8522 % / 94.3034 %
||T1||/||T2|| : 0.1371
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 | | 0.103109 |
| 2 1 | 2 3 | 16 | | -0.038239 |
| 6 5 | 1 2 | 46 | | -0.072471 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.640887 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.664732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.027162
Printed all double excitations greater than 0.198147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5998 %
Double Excitation Contribution (+/-): 32.9897 % / 52.4104 %
||T1||/||T2|| : 0.4135
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 | | 0.375327 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.209632 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.564017 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.577090 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.347356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.076419
Printed all double excitations greater than 0.184824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1705 %
Double Excitation Contribution (+/-): 0.1353 % / 99.6942 %
||T1||/||T2|| : 0.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | -0.023535 |
| 1 2 | 8 1 | 29 | | -0.009503 |
| 2 1 | 5 3 | 19 | | 0.018819 |
| 4 3 | 1 1 | 35 | | -0.023535 |
| 4 3 | 2 1 | 36 | | -0.009503 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.490375 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.490375 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.490375 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.490375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.008259
Printed all double excitations greater than 0.199829
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= 0.273255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221385 6.024180
2 0.274260 7.463001
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= 0.274260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221339 6.022944
2 0.274215 7.461781
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.881584720009499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8355 %
Double Excitation Contribution (+/-): 3.8585 % / 94.3060 %
||T1||/||T2|| : 0.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.103471 |
| 2 1 | 2 3 | 16 | | -0.038251 |
| 6 5 | 1 2 | 46 | | -0.071291 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.640918 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.664647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.027096
Printed all double excitations greater than 0.198156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7444 %
Double Excitation Contribution (+/-): 32.9204 % / 52.3352 %
||T1||/||T2|| : 0.4159
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 | | 0.377177 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.209774 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.563423 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.576629 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.347014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.076797
Printed all double excitations greater than 0.184668
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223668 6.086308
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223568 6.083585
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223572 6.083702
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.932228171748747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8091 %
Double Excitation Contribution (+/-): 3.8703 % / 94.3206 %
||T1||/||T2|| : 0.1357
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 | | 0.104305 |
| 2 1 | 2 3 | 16 | | -0.038274 |
| 6 5 | 1 2 | 46 | | -0.068051 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.641021 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.664442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.026901
Printed all double excitations greater than 0.198183
*******************************************************************************
--------------------------
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= 0.432934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2555005415 6.9525234008
2 0.3039209775 8.2701104870
3 0.3509771130 9.5505730705
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.900299587634152
@@ 3 2 -108.851879151685353
@@ 3 3 -108.804823016151403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5777 %
Double Excitation Contribution : 93.4223 %
||T1||/||T2|| : 0.2653
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 | | 0.071448 |
| 7 5 | 1 2 | 46 | | 0.240519 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.227955 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.713724 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.566572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.051294
Printed all double excitations greater than 0.193310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.007420 |
| 1 3 | 8 1 | 32 | | 0.005649 |
| 3 1 | 5 3 | 19 | | -0.009549 |
| 4 2 | 1 1 | 22 | | -0.007419 |
| 4 2 | 2 1 | 23 | | -0.005649 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487995 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487996 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.487995 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.487995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.003284
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9572 %
Double Excitation Contribution : 99.0428 %
||T1||/||T2|| : 0.0983
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 | | -0.036011 |
| 7 5 | 1 2 | 46 | | -0.085265 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.429959 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.225935 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.825855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.019567
Printed all double excitations greater than 0.199041
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= 0.350977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259575 7.063396
2 0.307807 8.375862
3 0.354952 9.658733
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= 0.354952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259388 7.058297
2 0.307626 8.370916
3 0.354767 9.653693
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= 0.354767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259397 7.058554
2 0.307634 8.371148
3 0.354775 9.653927
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.801024817823205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8310 %
Double Excitation Contribution : 93.1690 %
||T1||/||T2|| : 0.2708
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 | | 0.072743 |
| 7 5 | 1 2 | 46 | | 0.245237 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.226830 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.713305 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.565487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.052272
Printed all double excitations greater than 0.193048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.007432 |
| 1 3 | 8 1 | 32 | | 0.005687 |
| 3 1 | 5 3 | 19 | | -0.009553 |
| 4 2 | 1 1 | 22 | | -0.007432 |
| 4 2 | 2 1 | 23 | | -0.005687 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487656 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487656 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.487656 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.487656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.003292
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0237 %
Double Excitation Contribution : 98.9763 %
||T1||/||T2|| : 0.1017
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 | | -0.036449 |
| 7 5 | 1 2 | 46 | | -0.088656 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.427140 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.228098 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.826062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.020235
Printed all double excitations greater than 0.198974
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= 0.307634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261596 7.118402
2 0.309744 8.428566
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= 0.309744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261501 7.115805
2 0.309651 8.426042
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.846148790748387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9705 %
Double Excitation Contribution : 93.0295 %
||T1||/||T2|| : 0.2737
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 | | 0.073423 |
| 7 5 | 1 2 | 46 | | 0.247804 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.226267 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.713015 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.052804
Printed all double excitations greater than 0.192904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.007446 |
| 1 3 | 8 1 | 32 | | 0.005706 |
| 3 1 | 5 3 | 19 | | -0.009557 |
| 4 2 | 1 1 | 22 | | -0.007446 |
| 4 2 | 2 1 | 23 | | -0.005706 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.487479 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.487479 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.487479 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.487479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.003297
Printed all double excitations greater than 0.199973
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263658 7.174493
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263565 7.171970
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.892235083597342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1057 %
Double Excitation Contribution : 92.8943 %
||T1||/||T2|| : 0.2766
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 | | 0.074089 |
| 7 5 | 1 2 | 46 | | 0.250261 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.225684 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.712839 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.564249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.053313
Printed all double excitations greater than 0.192763
*******************************************************************************
--------------------------
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= 0.396358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154985482 5.8640137905
2 0.2674767388 7.2784123056
3 0.3308976391 9.0041827927
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.940301580986315
@@ 3 2 -108.888323390381743
@@ 3 3 -108.824902490006266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9176 %
Double Excitation Contribution (+/-): 3.8154 % / 94.2670 %
||T1||/||T2|| : 0.1398
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 | | -0.101138 |
| 3 1 | 2 3 | 16 | | 0.038200 |
| 7 5 | 1 2 | 46 | | 0.080108 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.640633 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.665173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.027695
Printed all double excitations greater than 0.198073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7107 %
Double Excitation Contribution (+/-): 33.4240 % / 52.8653 %
||T1||/||T2|| : 0.3986
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 | | 0.363715 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.579811 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.208681 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.567713 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.349679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.074056
Printed all double excitations greater than 0.185784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0599 %
Double Excitation Contribution (+/-): 0.7902 % / 97.1499 %
||T1||/||T2|| : 0.1450
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 | | 0.041878 |
| 3 1 | 1 3 | 15 | | -0.065305 |
| 7 5 | 1 2 | 46 | | -0.113677 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.408860 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.258864 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.813184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.028705
Printed all double excitations greater than 0.197929
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= 0.330898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218716 5.951556
2 0.271194 7.379565
3 0.334093 9.091135
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= 0.334093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218563 5.947394
2 0.271019 7.374813
3 0.333941 9.086995
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= 0.333941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218570 5.947593
2 0.271027 7.375012
3 0.333948 9.087182
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.821852310142717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8708 %
Double Excitation Contribution (+/-): 3.8399 % / 94.2893 %
||T1||/||T2|| : 0.1381
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 | | -0.102353 |
| 3 1 | 2 3 | 16 | | 0.038217 |
| 7 5 | 1 2 | 46 | | 0.075391 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.640797 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.664890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.027355
Printed all double excitations greater than 0.198120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2381 %
Double Excitation Contribution (+/-): 33.1683 % / 52.5936 %
||T1||/||T2|| : 0.4075
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 | | 0.370643 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.578174 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.209324 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.565542 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.348296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.075467
Printed all double excitations greater than 0.185215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3905 %
Double Excitation Contribution (+/-): 0.8481 % / 96.7614 %
||T1||/||T2|| : 0.1565
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 | | 0.043194 |
| 3 1 | 1 3 | 15 | | -0.066188 |
| 7 5 | 1 2 | 46 | | -0.126312 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.408376 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.256389 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.811925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.030922
Printed all double excitations greater than 0.197595
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= 0.271027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221484 6.026897
2 0.274376 7.466158
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= 0.274376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221333 6.022775
2 0.274207 7.461539
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= 0.274207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221341 6.022984
2 0.274214 7.461745
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.881586039393284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8336 %
Double Excitation Contribution (+/-): 3.8598 % / 94.3066 %
||T1||/||T2|| : 0.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.103442 |
| 3 1 | 2 3 | 16 | | 0.038240 |
| 7 5 | 1 2 | 46 | | 0.071206 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.640947 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.664616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.027082
Printed all double excitations greater than 0.198158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7529 %
Double Excitation Contribution (+/-): 32.9149 % / 52.3322 %
||T1||/||T2|| : 0.4160
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 | | 0.377290 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.576607 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.209763 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.563377 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.346999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.076819
Printed all double excitations greater than 0.184659
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223668 6.086308
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223568 6.083585
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223572 6.083702
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.932228186662940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8091 %
Double Excitation Contribution (+/-): 3.8710 % / 94.3200 %
||T1||/||T2|| : 0.1357
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 | | -0.104306 |
| 3 1 | 2 3 | 16 | | 0.038274 |
| 7 5 | 1 2 | 46 | | 0.068044 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.641026 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.664431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.026900
Printed all double excitations greater than 0.198183
*******************************************************************************
--------------------------
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= 0.376202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2446580826 6.6574850863
2 0.2975177033 8.0958685325
3 0.3104454385 8.4476501036
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.911142046519117
@@ 4 2 -108.858282425889001
@@ 4 3 -108.845354690629151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009539 |
| 3 2 | 5 1 | 14 | | 0.009539 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493141 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493141 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493141 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.002698
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7154 %
Double Excitation Contribution : 99.2846 %
||T1||/||T2|| : 0.0849
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 | | -0.054650 |
| 2 3 | 2 1 | 18 | | 0.020617 |
| 3 2 | 1 1 | 10 | | -0.054650 |
| 3 2 | 2 1 | 11 | | 0.020617 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.294903 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.632911 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.632911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.016916
Printed all double excitations greater than 0.199283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6534 %
Double Excitation Contribution : 99.3466 %
||T1||/||T2|| : 0.0811
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 | | -0.053329 |
| 2 3 | 2 1 | 18 | | 0.018686 |
| 3 2 | 1 1 | 10 | | -0.053329 |
| 3 2 | 2 1 | 11 | | 0.018686 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.661595 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.661595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.016167
Printed all double excitations greater than 0.199346
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= 0.310445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246798 6.715724
2 0.300321 8.172158
3 0.312770 8.510918
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= 0.312770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246724 6.713705
2 0.300227 8.169599
3 0.312690 8.508721
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.843110360586479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009547 |
| 3 2 | 5 1 | 14 | | 0.009547 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493136 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493136 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493136 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.002700
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7682 %
Double Excitation Contribution : 99.2318 %
||T1||/||T2|| : 0.0880
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 | | -0.056782 |
| 2 3 | 2 1 | 18 | | 0.021173 |
| 3 2 | 1 1 | 10 | | -0.056782 |
| 3 2 | 2 1 | 11 | | 0.021173 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.291622 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.631117 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.631117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.017529
Printed all double excitations greater than 0.199230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6474 %
Double Excitation Contribution : 99.3526 %
||T1||/||T2|| : 0.0807
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 | | -0.053138 |
| 2 3 | 2 1 | 18 | | 0.018476 |
| 3 2 | 1 1 | 10 | | -0.053138 |
| 3 2 | 2 1 | 11 | | 0.018476 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.659579 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.659579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.016092
Printed all double excitations greater than 0.199352
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= 0.300227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247121 6.724516
2 0.300738 8.183494
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= 0.300738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247105 6.724076
2 0.300717 8.182932
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.855082908440480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009547 |
| 3 2 | 5 1 | 14 | | 0.009547 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493136 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493136 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493136 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.002700
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7787 %
Double Excitation Contribution : 99.2213 %
||T1||/||T2|| : 0.0886
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 | | -0.057196 |
| 2 3 | 2 1 | 18 | | 0.021283 |
| 3 2 | 1 1 | 10 | | -0.057196 |
| 3 2 | 2 1 | 11 | | 0.021283 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.291132 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.630678 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.630678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.017648
Printed all double excitations greater than 0.199220
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248762 6.769162
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248712 6.767788
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.907088475351301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution : 99.9817 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009554 |
| 3 2 | 5 1 | 14 | | 0.009554 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493133 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493133 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493133 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.002702
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
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= 0.391180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1720745472 4.6823866159
2 0.2246465677 6.1129440652
3 0.3274459680 8.9102580442
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.983725581966866
@@ 4 2 -108.931153561439700
@@ 4 3 -108.828354161105409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1893 %
Double Excitation Contribution (+/-): 0.0613 % / 99.7494 %
||T1||/||T2|| : 0.0435
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 | | 0.028243 |
| 2 3 | 5 1 | 21 | | 0.009276 |
| 3 2 | 1 1 | 10 | | 0.028243 |
| 3 2 | 5 1 | 14 | | 0.009276 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.482843 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490673 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.482843 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.008701
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5270 %
Double Excitation Contribution (+/-): 0.2019 % / 99.2711 %
||T1||/||T2|| : 0.0728
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 | | -0.049656 |
| 3 2 | 1 1 | 10 | | 0.049656 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.461612 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.505335 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.461612 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.505335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.014518
Printed all double excitations greater than 0.199472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1820 %
Double Excitation Contribution (+/-): 10.7218 % / 87.0962 %
||T1||/||T2|| : 0.1494
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 | | 0.095468 |
| 2 3 | 2 1 | 18 | | -0.038930 |
| 3 2 | 1 1 | 10 | | -0.095468 |
| 3 2 | 2 1 | 11 | | 0.038930 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.403418 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.425958 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.216249 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.345807 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.425958 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.345807 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.216250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.029543
Printed all double excitations greater than 0.197806
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= 0.327446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174357 4.744505
2 0.227306 6.185312
3 0.330143 8.983638
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= 0.330143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174263 4.741925
2 0.227198 6.182362
3 0.330033 8.980642
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= 0.330033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174266 4.742030
2 0.227202 6.182484
3 0.330037 8.980757
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.825763383545222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1887 %
Double Excitation Contribution (+/-): 0.0613 % / 99.7500 %
||T1||/||T2|| : 0.0435
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 | | 0.028185 |
| 2 3 | 5 1 | 21 | | 0.009285 |
| 3 2 | 1 1 | 10 | | 0.028185 |
| 3 2 | 5 1 | 14 | | 0.009285 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.482920 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490606 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.482920 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.008688
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5279 %
Double Excitation Contribution (+/-): 0.1974 % / 99.2747 %
||T1||/||T2|| : 0.0728
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 | | -0.049690 |
| 3 2 | 1 1 | 10 | | 0.049690 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.462839 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.504483 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.462839 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.504483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.014531
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2944 %
Double Excitation Contribution (+/-): 10.7399 % / 86.9657 %
||T1||/||T2|| : 0.1532
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 | | 0.098128 |
| 2 3 | 2 1 | 18 | | -0.039464 |
| 3 2 | 1 1 | 10 | | -0.098128 |
| 3 2 | 2 1 | 11 | | 0.039464 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.397374 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.425350 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | 0.216362 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.348947 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.425350 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.348948 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | -0.216362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.030294
Printed all double excitations greater than 0.197692
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= 0.227202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177724 4.836126
2 0.231200 6.291267
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= 0.231200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177594 4.832582
2 0.231051 6.287205
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= 0.231051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177599 4.832714
2 0.231056 6.287356
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.924744055247544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1881 %
Double Excitation Contribution (+/-): 0.0610 % / 99.7509 %
||T1||/||T2|| : 0.0434
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 | | 0.028126 |
| 2 3 | 5 1 | 21 | | 0.009297 |
| 3 2 | 1 1 | 10 | | 0.028126 |
| 3 2 | 5 1 | 14 | | 0.009297 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.483228 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490321 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.483228 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.008674
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5295 %
Double Excitation Contribution (+/-): 0.1909 % / 99.2796 %
||T1||/||T2|| : 0.0730
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 | | -0.049754 |
| 3 2 | 1 1 | 10 | | 0.049754 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.464691 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.503161 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.464691 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.503161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.014554
Printed all double excitations greater than 0.199470
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179300 4.878997
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179246 4.877544
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.976553668268238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1878 %
Double Excitation Contribution (+/-): 0.0610 % / 99.7512 %
||T1||/||T2|| : 0.0434
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 | | 0.028095 |
| 2 3 | 5 1 | 21 | | 0.009303 |
| 3 2 | 1 1 | 10 | | 0.028095 |
| 3 2 | 5 1 | 14 | | 0.009303 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.483293 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.490258 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.483293 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.008667
Printed all double excitations greater than 0.199812
*******************************************************************************
--------------------------
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= 0.564351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0756535866 2.0586388114
2 0.1099820159 2.9927628912
3 0.3890735017 10.5872285396
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.080146542555866
@@ 5 2 -109.045818113228719
@@ 5 3 -108.766726627482214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7549 %
Double Excitation Contribution : 3.2451 %
||T1||/||T2|| : 5.4603
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 | | 0.235042 |
| 6 2 | 1 1 | 43 | | -0.667338 |
| 7 3 | 1 1 | 51 | | -0.667338 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.036302 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.036302 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060794 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5456 %
Double Excitation Contribution : 3.4544 %
||T1||/||T2|| : 5.2866
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 | | -0.693406 |
| 7 3 | 1 1 | 51 | | 0.693406 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.073602 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.073602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4756 %
Double Excitation Contribution : 7.5244 %
||T1||/||T2|| : 3.5057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.914246 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.114711 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.063777 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.057494 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.063777 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.057494 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.074309 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.074309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054861
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= 0.389074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128516 3.497086
2 0.135916 3.698471
3 0.410465 11.169319
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= 0.410465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126603 3.445035
2 0.130218 3.543415
3 0.408053 11.103680
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= 0.408053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126819 3.450926
2 0.130881 3.561443
3 0.408330 11.111229
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= 0.408330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126797 3.450324
2 0.130811 3.559555
3 0.408302 11.110463
Converged root to diff. 0.000028 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.747498128207837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3871 %
Double Excitation Contribution : 3.6129 %
||T1||/||T2|| : 5.1651
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 | | -0.692586 |
| 7 3 | 1 1 | 51 | | 0.692586 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.073265 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.073265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7130 %
Double Excitation Contribution : 3.2870 %
||T1||/||T2|| : 5.4243
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 | | 0.328189 |
| 6 2 | 1 1 | 43 | | -0.646667 |
| 7 3 | 1 1 | 51 | | -0.646667 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.037658 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.037658 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061685 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196686
Printed all double excitations greater than 0.036260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2994 %
Double Excitation Contribution : 7.7006 %
||T1||/||T2|| : 3.4621
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 | | 0.890758 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.116986 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.066840 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.066840 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.078501 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.078501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.192145
Printed all double excitations greater than 0.055500
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= 0.130811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146646 3.990446
2 0.183914 5.004561
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= 0.183914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143522 3.905432
2 0.176416 4.800514
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= 0.176416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143979 3.917872
2 0.177530 4.830850
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= 0.177530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143914 3.916105
2 0.177364 4.826325
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= 0.177364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143924 3.916369
2 0.177386 4.826909
Converged root to diff. -0.000021 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.978414497332352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1922 %
Double Excitation Contribution : 3.8078 %
||T1||/||T2|| : 5.0261
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 | | -0.691584 |
| 7 3 | 1 1 | 51 | | 0.691584 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.041705 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.041705 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072640 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4909 %
Double Excitation Contribution : 3.5091 %
||T1||/||T2|| : 5.2438
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 | | 0.429046 |
| 6 2 | 1 1 | 43 | | -0.615315 |
| 7 3 | 1 1 | 51 | | -0.615315 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.042587 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.039648 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.039648 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060984 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.037465
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145898 3.970095
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145786 3.967039
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145792 3.967209
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.010007872692015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1700 %
Double Excitation Contribution : 3.8300 %
||T1||/||T2|| : 5.0109
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 | | -0.691468 |
| 7 3 | 1 1 | 51 | | 0.691468 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.042710 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.042710 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.072553 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.072553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039141
*******************************************************************************
--------------------------
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= 0.255795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0263953570 0.7182542009
2 0.0794486155 2.1619068004
3 0.2449796831 6.6662362796
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.129404772133682
@@ 5 2 -109.076351513673629
@@ 5 3 -108.910820446074666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3691 %
Double Excitation Contribution (+/-): 0.1451 % / 0.4858 %
||T1||/||T2|| : 12.5500
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 | | 0.694458 |
| 7 3 | 1 1 | 51 | | 0.694458 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004909 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004172 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008751 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006277 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005793 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008751 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006277 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005793 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004909 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004172 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009499 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005753 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004048 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003212 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005872 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003961 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010866 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005121 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004611 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003415 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005753 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003961 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003415 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005121 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004611 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004417 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009499 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009401 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004311 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003548 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003569 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004431 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010866 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004048 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003212 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005872 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004319 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004319 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003887 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012649 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006765 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004289 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012649 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004289 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004210 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005776 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003944 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003567 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003778 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008701 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003819 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003471 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004210 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006813 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006629 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005113 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004488 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014600 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003647 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013062 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004749 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008288 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004488 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004815 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013062 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012649 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004289 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003887 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012649 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006765 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004289 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005776 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003944 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003567 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003778 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008701 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004210 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003819 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003471 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004210 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013062 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006813 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006629 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005113 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008288 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013062 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004749 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004488 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004488 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014600 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003647 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004815 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004431 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009401 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004311 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003548 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004417 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.003177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3871 %
Double Excitation Contribution (+/-): 0.0978 % / 0.5150 %
||T1||/||T2|| : 12.7344
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 | | 0.700829 |
| 7 3 | 1 1 | 51 | | -0.700829 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004517 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008007 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005455 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006127 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008007 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005455 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006127 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004517 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.008978 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.007219 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005608 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012846 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005129 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004056 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005038 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003885 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009072 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004280 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005290 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004642 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005112 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004163 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005608 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003885 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004280 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005290 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005112 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006135 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008978 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012846 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005129 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004642 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004163 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.007219 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009072 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004056 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005038 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003856 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003856 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003150 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003150 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003172 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003666 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012483 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006679 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004282 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004612 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003639 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004020 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003763 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007730 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003741 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003167 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003260 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003857 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005754 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003501 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003301 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004077 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004458 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004536 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006430 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013753 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003446 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012766 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004699 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003489 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004176 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003892 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004615 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003172 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003666 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012483 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006679 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004282 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004612 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003639 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004020 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003763 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007730 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003741 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003167 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003260 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003489 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004176 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003892 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003857 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005754 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004536 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003501 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003301 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004077 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012766 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004699 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004458 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006430 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013753 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003446 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004615 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005942 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006550 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008295 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004860 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005769 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007272 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003625 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005942 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006550 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006135 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008295 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003625 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004860 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005769 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.003131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.1481 % / 0.8817 %
||T1||/||T2|| : 9.8033
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 | | 0.965699 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029055 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020296
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= 0.244980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026468 0.720242
2 0.079923 2.174822
3 0.245212 6.672548
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= 0.245212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026467 0.720207
2 0.079913 2.174551
3 0.245207 6.672418
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.910593262961953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3693 %
Double Excitation Contribution (+/-): 0.1450 % / 0.4857 %
||T1||/||T2|| : 12.5524
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 | | 0.694426 |
| 7 3 | 1 1 | 51 | | 0.694426 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004913 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004173 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008761 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006284 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005793 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008761 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006284 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005793 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004913 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004173 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009490 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005738 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004045 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003212 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005873 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003960 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010858 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005118 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004607 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003415 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005738 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003960 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003415 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005118 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004607 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004413 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009490 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009391 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004308 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003547 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003568 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004430 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010858 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004045 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003212 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005873 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004320 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004320 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003885 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012647 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006765 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004288 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012647 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004288 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004211 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005779 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003943 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003566 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003777 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008702 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003818 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003469 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004211 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006811 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006627 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005113 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004488 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014600 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003648 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013060 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004749 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008286 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004488 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004815 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013060 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012647 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004288 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003885 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012647 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006765 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004288 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005779 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003943 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003566 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003777 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008702 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004211 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003818 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003469 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004211 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013060 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006811 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006627 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005113 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008286 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013060 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004749 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004488 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004488 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014600 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003648 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004815 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004430 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009391 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004308 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003547 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004413 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.003177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3866 %
Double Excitation Contribution (+/-): 0.0978 % / 0.5156 %
||T1||/||T2|| : 12.7290
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 | | 0.700818 |
| 7 3 | 1 1 | 51 | | -0.700818 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004523 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008028 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005468 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006133 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008028 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005468 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006133 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004523 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009070 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.007270 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005586 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012844 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005128 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004055 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005039 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003886 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009067 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004278 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005289 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004642 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005109 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004162 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005586 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003886 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004278 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005289 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005109 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006120 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009070 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012844 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005128 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004642 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004162 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.007270 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009067 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004055 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005039 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003860 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003860 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003151 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003151 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003172 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003666 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012484 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006680 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004282 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004613 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003638 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004021 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003763 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007732 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003742 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003166 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003261 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003870 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005763 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003503 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003302 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004077 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004458 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004537 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006402 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013746 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003445 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012768 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004700 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003490 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004177 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003892 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004616 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003172 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003666 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012484 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006680 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004282 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004613 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003638 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004021 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003763 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007732 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003742 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003166 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003261 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003490 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004177 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003892 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003870 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005763 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004537 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003503 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003302 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004077 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012768 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004700 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004458 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006402 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013746 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003445 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004616 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005942 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006550 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008292 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004859 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005770 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007273 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003623 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005942 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006550 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006120 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008292 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003623 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004859 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005770 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.003133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.1481 % / 0.8817 %
||T1||/||T2|| : 9.8035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.965663 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.029060 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.029060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020296
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= 0.079913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027473 0.747571
2 0.086332 2.349227
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= 0.086332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027431 0.746437
2 0.086118 2.343400
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= 0.086118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027432 0.746464
2 0.086126 2.343596
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.069674573139821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3732 %
Double Excitation Contribution (+/-): 0.1438 % / 0.4830 %
||T1||/||T2|| : 12.5913
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 | | 0.693986 |
| 7 3 | 1 1 | 51 | | 0.693986 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004967 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004181 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008875 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006346 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005799 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008875 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006346 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005799 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004967 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004181 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009419 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005466 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004029 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003213 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005892 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003953 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010796 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005094 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004558 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003417 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005466 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003953 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003417 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005094 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004558 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004382 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009419 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009276 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004275 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003534 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003558 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004422 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010796 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004029 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003213 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005892 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004353 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004353 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003860 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012609 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006747 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004282 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012609 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004282 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004226 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005806 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003921 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003533 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003764 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008712 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003801 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003431 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004226 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006772 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006603 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005099 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004483 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014452 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003619 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013025 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004742 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004483 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004812 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013025 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012609 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004282 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003860 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012609 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006747 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004282 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005806 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003921 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003533 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003764 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008712 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004226 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003801 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003431 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004226 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013025 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006772 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006603 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005099 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013025 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004742 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004483 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004483 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014452 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003619 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004812 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004422 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009276 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004275 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003534 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004382 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.003167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3820 %
Double Excitation Contribution (+/-): 0.0958 % / 0.5223 %
||T1||/||T2|| : 12.6809
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 | | 0.700637 |
| 7 3 | 1 1 | 51 | | -0.700637 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004591 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008254 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005574 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006182 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008254 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005574 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006182 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004591 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010245 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.007846 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003345 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005166 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012857 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005109 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004045 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005046 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003881 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008958 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004257 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005270 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004626 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005094 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004146 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005166 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003881 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004257 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005270 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005094 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005817 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010245 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012857 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005109 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004626 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004146 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.007846 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003345 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008958 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004045 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005046 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003888 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003888 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | 0.003152 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | -0.003152 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003174 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003662 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012471 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006682 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004283 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004617 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003604 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.004027 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003761 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007745 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003766 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003163 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003267 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003970 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005832 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003507 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003305 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004076 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004459 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004579 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005928 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013740 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003446 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012749 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004707 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003496 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004178 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | 0.003879 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004623 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003174 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003662 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012471 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006682 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004283 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004617 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003604 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.004027 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003761 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007745 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003766 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003163 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003267 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003496 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004178 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | -0.003879 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003970 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005832 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004579 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003507 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003305 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004076 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012749 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004707 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004459 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005928 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.013740 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003446 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004623 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005944 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006551 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008257 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004849 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005767 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007270 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003597 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005944 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006551 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005817 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008257 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003597 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004849 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005767 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003145
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.027432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027752 0.755167
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.027752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027750 0.755128
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.128049684227989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3745 %
Double Excitation Contribution (+/-): 0.1434 % / 0.4821 %
||T1||/||T2|| : 12.6048
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 | | 0.693851 |
| 7 3 | 1 1 | 51 | | 0.693851 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004983 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004180 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008909 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006364 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005802 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.008909 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006364 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005802 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004983 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004180 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009394 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005381 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004023 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003213 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005898 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003950 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010775 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.005086 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004543 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | -0.003417 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005381 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003950 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003417 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.005086 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004543 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004372 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009394 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009238 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004265 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003529 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003554 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004419 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010775 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004023 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003213 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.005898 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004363 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004363 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003852 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012597 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.006740 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004280 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012597 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004280 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004230 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.005813 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003914 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003522 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003760 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008714 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003795 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003419 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004230 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006758 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006595 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005092 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004481 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014402 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003610 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013014 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004740 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008252 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004481 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004810 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013014 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012597 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004280 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003852 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012597 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.006740 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004280 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.005813 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003914 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003522 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003760 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008714 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004230 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003795 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003419 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004230 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013014 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006758 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006595 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005092 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008252 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013014 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004740 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004481 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004481 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014402 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003610 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004810 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004419 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009238 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004265 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003529 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004372 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003163
*******************************************************************************
--------------------------
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= 0.556099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1384614934 3.7677288962
2 0.2660840155 7.2405143776
3 0.4870175936 13.2524228572
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017338635703936
@@ 6 2 -108.889716113654146
@@ 6 3 -108.668782535514836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6481 %
Double Excitation Contribution : 4.3519 %
||T1||/||T2|| : 4.6881
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 | | 0.973875 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069312 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.087320 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.045276 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.045179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195600
Printed all double excitations greater than 0.041723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1475 %
Double Excitation Contribution : 3.8525 %
||T1||/||T2|| : 4.9957
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 | | 0.969481 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053886 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063160 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1977 %
Double Excitation Contribution : 64.8023 %
||T1||/||T2|| : 0.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.572144 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603273 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.247614 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.381778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.118655
Printed all double excitations greater than 0.161000
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= 0.487018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143452 3.903537
2 0.270883 7.371115
3 0.491203 13.366319
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= 0.491203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143175 3.895999
2 0.270615 7.363798
3 0.490965 13.359828
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= 0.490965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143190 3.896410
2 0.270629 7.364200
3 0.490981 13.360267
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.664819327654826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5218 %
Double Excitation Contribution : 4.4782 %
||T1||/||T2|| : 4.6185
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 | | 0.973125 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069818 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.090726 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.047590 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.046157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1320 %
Double Excitation Contribution : 3.8680 %
||T1||/||T2|| : 4.9853
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 | | 0.969162 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053575 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.063007 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196094
Printed all double excitations greater than 0.039335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0908 %
Double Excitation Contribution : 63.9092 %
||T1||/||T2|| : 0.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.579046 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598395 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.243100 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.381397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.120151
Printed all double excitations greater than 0.159887
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= 0.270629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155003 4.217857
2 0.282503 7.687296
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= 0.282503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154485 4.203753
2 0.281968 7.672740
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= 0.281968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154508 4.204363
2 0.281991 7.673372
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.873808890785071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4663
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 | | 0.971310 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.070804 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.098301 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.052538 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0935 %
Double Excitation Contribution : 3.9065 %
||T1||/||T2|| : 4.9597
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 | | 0.968327 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052711 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.062384 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.042458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039530
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159563 4.341923
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159382 4.337014
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159389 4.337183
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.996411586132965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1056 %
Double Excitation Contribution : 4.8944 %
||T1||/||T2|| : 4.4081
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 | | 0.970530 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071109 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.101263 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.054396 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
*******************************************************************************
--------------------------
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= 0.569601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1016812463 2.7668874604
2 0.2287015180 6.2232848752
3 0.4989895718 13.5781969543
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.054118882828476
@@ 6 2 -108.927098611159280
@@ 6 3 -108.656810557368985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9525 %
Double Excitation Contribution (+/-): 0.1864 % / 0.8611 %
||T1||/||T2|| : 9.7192
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 | | 0.985571 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026737 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.031178 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0713 %
Double Excitation Contribution (+/-): 0.1167 % / 0.8121 %
||T1||/||T2|| : 10.3283
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 | | 0.977392 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027313 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022245 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.025508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4534 %
Double Excitation Contribution (+/-): 9.1566 % / 72.3899 %
||T1||/||T2|| : 0.4757
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 | | 0.136737 |
| 6 1 | 1 2 | 9 | | -0.391603 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.605216 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.260394 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.532278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.085915
Printed all double excitations greater than 0.180606
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= 0.498990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106099 2.887090
2 0.232815 6.335216
3 0.504290 13.722427
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= 0.504290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105796 2.878857
2 0.232530 6.327453
3 0.503914 13.712211
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= 0.503914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105817 2.879434
2 0.232549 6.327987
3 0.503943 13.712977
Converged root to diff. -0.000028 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.651857466732054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9404 %
Double Excitation Contribution (+/-): 0.1835 % / 0.8761 %
||T1||/||T2|| : 9.6630
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 | | 0.985323 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026389 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.032110 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0714 %
Double Excitation Contribution (+/-): 0.1158 % / 0.8128 %
||T1||/||T2|| : 10.3292
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 | | 0.977168 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027130 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022280 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.025344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2672 %
Double Excitation Contribution (+/-): 8.5494 % / 70.1834 %
||T1||/||T2|| : 0.5197
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 | | 0.137486 |
| 6 1 | 1 2 | 9 | | -0.426478 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.588068 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.251542 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.534035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.092233
Printed all double excitations greater than 0.177463
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= 0.232549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117837 3.206518
2 0.244278 6.647136
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= 0.244278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117435 3.195557
2 0.243876 6.636202
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= 0.243876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117448 3.195929
2 0.243889 6.636568
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.911910731466335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9086 %
Double Excitation Contribution (+/-): 0.1748 % / 0.9166 %
||T1||/||T2|| : 9.5197
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 | | 0.984566 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025327 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.034444 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0729 %
Double Excitation Contribution (+/-): 0.1132 % / 0.8139 %
||T1||/||T2|| : 10.3375
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 | | 0.976421 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026502 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.022280 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.024786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019257
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121421 3.304040
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121310 3.301012
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121313 3.301097
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.034487040449164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8998 %
Double Excitation Contribution (+/-): 0.1719 % / 0.9283 %
||T1||/||T2|| : 9.4813
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 | | 0.984294 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024958 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035071 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020978
*******************************************************************************
--------------------------
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= 0.556099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1384614934 3.7677288962
2 0.2660840155 7.2405143776
3 0.4870175936 13.2524228572
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017338635703936
@@ 7 2 -108.889716113654146
@@ 7 3 -108.668782535514836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6481 %
Double Excitation Contribution : 4.3519 %
||T1||/||T2|| : 4.6881
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 | | 0.973875 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069312 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.045276 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.087320 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.045179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195600
Printed all double excitations greater than 0.041723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1475 %
Double Excitation Contribution : 3.8525 %
||T1||/||T2|| : 4.9957
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 | | 0.969481 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053886 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063160 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1977 %
Double Excitation Contribution : 64.8023 %
||T1||/||T2|| : 0.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.572144 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.247614 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603273 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.381778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.118655
Printed all double excitations greater than 0.161000
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= 0.487018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143452 3.903537
2 0.270883 7.371115
3 0.491203 13.366319
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= 0.491203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143175 3.895999
2 0.270615 7.363798
3 0.490965 13.359828
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= 0.490965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143190 3.896410
2 0.270629 7.364200
3 0.490981 13.360267
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.664819327654840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5218 %
Double Excitation Contribution : 4.4782 %
||T1||/||T2|| : 4.6185
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 | | 0.973125 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069818 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.047590 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.090726 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.046157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1320 %
Double Excitation Contribution : 3.8680 %
||T1||/||T2|| : 4.9853
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 | | 0.969162 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.053575 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.063007 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196094
Printed all double excitations greater than 0.039335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0908 %
Double Excitation Contribution : 63.9092 %
||T1||/||T2|| : 0.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.579046 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.243100 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598395 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.381397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.120151
Printed all double excitations greater than 0.159887
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= 0.270629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155003 4.217857
2 0.282503 7.687296
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= 0.282503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154485 4.203753
2 0.281968 7.672740
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= 0.281968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154508 4.204363
2 0.281991 7.673372
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.873808890785071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4663
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 | | 0.971310 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.070804 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.052538 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.098301 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0935 %
Double Excitation Contribution : 3.9065 %
||T1||/||T2|| : 4.9597
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 | | 0.968327 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.052711 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.062384 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.042458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039530
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159563 4.341923
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159382 4.337014
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159389 4.337183
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.996411586132979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1056 %
Double Excitation Contribution : 4.8944 %
||T1||/||T2|| : 4.4081
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 | | 0.970530 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071109 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.054396 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.101263 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044246
*******************************************************************************
--------------------------
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= 0.569601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1016812463 2.7668874604
2 0.2287015180 6.2232848752
3 0.4989895718 13.5781969543
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.054118882828490
@@ 7 2 -108.927098611159280
@@ 7 3 -108.656810557368999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9525 %
Double Excitation Contribution (+/-): 0.1864 % / 0.8611 %
||T1||/||T2|| : 9.7192
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 | | 0.985571 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026737 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.031178 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0713 %
Double Excitation Contribution (+/-): 0.1167 % / 0.8121 %
||T1||/||T2|| : 10.3283
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 | | 0.977392 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027313 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022245 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.025508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4534 %
Double Excitation Contribution (+/-): 9.1566 % / 72.3899 %
||T1||/||T2|| : 0.4757
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 | | 0.136737 |
| 7 1 | 1 2 | 9 | | -0.391603 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.260394 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.605216 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.532278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.085915
Printed all double excitations greater than 0.180606
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= 0.498990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106099 2.887090
2 0.232815 6.335216
3 0.504290 13.722427
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= 0.504290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105796 2.878857
2 0.232530 6.327453
3 0.503914 13.712211
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= 0.503914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105817 2.879434
2 0.232549 6.327987
3 0.503943 13.712977
Converged root to diff. -0.000028 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.651857466732054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9404 %
Double Excitation Contribution (+/-): 0.1835 % / 0.8761 %
||T1||/||T2|| : 9.6630
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 | | 0.985323 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026389 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.032110 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0714 %
Double Excitation Contribution (+/-): 0.1158 % / 0.8128 %
||T1||/||T2|| : 10.3292
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 | | 0.977168 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.027130 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022280 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.025344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2672 %
Double Excitation Contribution (+/-): 8.5494 % / 70.1834 %
||T1||/||T2|| : 0.5197
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 | | 0.137486 |
| 7 1 | 1 2 | 9 | | -0.426478 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.251542 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.588068 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.534035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.092233
Printed all double excitations greater than 0.177463
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= 0.232549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117837 3.206518
2 0.244278 6.647136
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= 0.244278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117435 3.195557
2 0.243876 6.636202
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= 0.243876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117448 3.195929
2 0.243889 6.636568
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.911910731466335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9086 %
Double Excitation Contribution (+/-): 0.1748 % / 0.9166 %
||T1||/||T2|| : 9.5197
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 | | 0.984566 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025327 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.034444 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0729 %
Double Excitation Contribution (+/-): 0.1132 % / 0.8139 %
||T1||/||T2|| : 10.3375
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 | | 0.976421 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.026502 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.022280 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.024786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019257
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121421 3.304040
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121310 3.301012
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121313 3.301097
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.034487040449179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8998 %
Double Excitation Contribution (+/-): 0.1719 % / 0.9283 %
||T1||/||T2|| : 9.4813
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 | | 0.984294 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024958 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035071 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020978
*******************************************************************************
--------------------------
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= 0.799309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0385663330 1.0494433042
2 0.0672575598 1.8301713004
3 0.7107295529 19.3399349346
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.117233796165635
@@ 8 2 -109.088542569353066
@@ 8 3 -108.445070576196144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9696 %
Double Excitation Contribution : 2.0304 %
||T1||/||T2|| : 6.9463
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 | | 0.698523 |
| 7 2 | 1 1 | 10 | | -0.698523 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007197 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007197 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009401 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009401 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012191 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012401 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009659 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.005881 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.006320 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.005881 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.006320 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009659 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013833 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012800 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012401 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009659 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009659 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013833 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012191 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012800 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006073 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006073 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006455 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006455 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023424 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008211 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023424 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008211 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.005848 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009048 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007897 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006996 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007584 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.014640 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.006558 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.006558 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007511 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007511 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006608 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007789 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008699 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024638 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006608 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007789 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008699 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008691 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024638 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023424 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008211 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023424 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008211 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.006558 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.005848 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009048 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007897 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006996 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007584 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.014640 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.006558 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006608 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006608 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007789 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007511 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007789 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007511 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024638 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024638 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008699 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008699 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008691 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012401 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.012881 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009659 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010200 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006523 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007030 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007944 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016647 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006349 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007603 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.005723 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.012961 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.022907 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.005889 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013833 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007507 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017255 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006321 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.005850 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009659 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009402 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006031 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007944 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.012881 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012401 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009659 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.012961 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009659 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007603 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.005723 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006523 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007507 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017255 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006321 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016647 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.022907 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.005889 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013833 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006349 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010200 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007030 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009402 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006031 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.005850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.005700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7659 %
Double Excitation Contribution : 3.2341 %
||T1||/||T2|| : 5.4700
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 | | 0.694676 |
| 7 2 | 1 1 | 10 | | 0.694676 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073544 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196739
Printed all double excitations greater than 0.035967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1072 %
Double Excitation Contribution : 98.8928 %
||T1||/||T2|| : 0.1058
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 | | -0.028705 |
| 6 3 | 2 1 | 19 | | -0.044862 |
| 7 2 | 1 1 | 10 | | -0.028705 |
| 7 2 | 2 1 | 11 | | -0.044862 |
| 8 1 | 1 3 | 7 | | -0.070216 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.676403 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.676403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.021045
Printed all double excitations greater than 0.198890
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= 0.710730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060665 1.650775
2 0.087067 2.369201
3 0.724568 19.716501
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= 0.724568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057655 1.568867
2 0.084350 2.295270
3 0.722595 19.662801
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= 0.722595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058092 1.580775
2 0.084745 2.306016
3 0.722880 19.670552
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= 0.722880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058032 1.579126
2 0.084689 2.304517
3 0.722839 19.669440
Converged root to diff. 0.000041 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.432961485871971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9681 %
Double Excitation Contribution : 2.0319 %
||T1||/||T2|| : 6.9437
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 | | 0.698319 |
| 7 2 | 1 1 | 10 | | -0.698319 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007315 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007315 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009567 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009567 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012514 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012500 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.008660 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009482 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.006913 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.006888 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.006913 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.006888 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.007636 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.006320 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009482 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013938 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.013266 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012500 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.007636 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.006320 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009482 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.008660 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009482 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013938 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012514 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.013266 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | -0.006042 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | 0.006042 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006496 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006496 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023602 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008253 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023602 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008253 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.005900 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009117 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007822 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006890 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007643 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.014779 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.006679 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.006679 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.005929 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007839 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007839 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006647 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007775 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008746 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024814 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006647 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007775 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008746 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008754 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.005719 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024814 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023602 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008253 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023602 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008253 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.006679 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.005900 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009117 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007822 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006890 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007643 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.014779 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.006679 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006647 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.005929 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006647 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007775 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007839 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007775 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007839 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024814 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024814 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008746 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008746 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008754 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.005719 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012500 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.007612 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009482 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010232 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006525 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007024 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007428 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016937 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006329 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007680 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.005752 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.008636 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.021191 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013938 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007531 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017689 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006299 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.005921 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009482 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009477 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006123 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007428 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.007612 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012500 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009482 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.008636 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009482 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007680 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.005752 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006525 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007531 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017689 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006299 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016937 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.021191 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013938 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006329 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010232 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007024 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009477 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006123 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.005921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.005702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7102 %
Double Excitation Contribution : 3.2898 %
||T1||/||T2|| : 5.4219
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 | | 0.694305 |
| 7 2 | 1 1 | 10 | | 0.694305 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073707 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196683
Printed all double excitations greater than 0.036276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2111 %
Double Excitation Contribution : 98.7889 %
||T1||/||T2|| : 0.1107
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 | | -0.028613 |
| 6 3 | 2 1 | 19 | | -0.049176 |
| 7 2 | 1 1 | 10 | | -0.028613 |
| 7 2 | 2 1 | 11 | | -0.049176 |
| 8 1 | 1 3 | 7 | | -0.071797 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.672690 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.672690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.022010
Printed all double excitations greater than 0.198785
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= 0.084689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127666 3.473965
2 0.149165 4.058983
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= 0.149165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123907 3.371682
2 0.145595 3.961829
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= 0.145595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124122 3.377522
2 0.145798 3.967375
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= 0.145798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124110 3.377198
2 0.145787 3.967067
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.010013077756781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5847 %
Double Excitation Contribution : 2.4153 %
||T1||/||T2|| : 6.3563
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 | | 0.695983 |
| 7 2 | 1 1 | 10 | | -0.695983 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007956 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007956 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.010326 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.010326 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013544 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012741 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.026839 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.010634 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008981 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.010998 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.009020 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.010998 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.009020 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.022569 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.014269 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006344 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008981 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014183 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014857 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012741 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.022569 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.014269 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006344 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008981 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.026839 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.010634 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008981 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014183 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013544 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014857 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006765 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006765 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.024059 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008366 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.024059 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008366 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009317 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007396 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006372 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007767 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015195 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.007070 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.007070 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.007685 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.008956 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.008956 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006762 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007661 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008877 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025248 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006762 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007661 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008877 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008927 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025248 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.024059 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008366 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.024059 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008366 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.007070 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009317 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007396 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006372 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007767 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015195 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.007070 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006762 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.007685 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006762 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007661 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.008956 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007661 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.008956 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025248 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025248 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008877 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008877 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008927 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012741 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010670 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.007637 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008981 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010211 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006482 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006952 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017600 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007841 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006401 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.014189 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014183 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007552 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018912 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011272 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008981 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009708 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006377 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010670 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.007637 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012741 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008981 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006401 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011272 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008981 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007841 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006482 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007552 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018912 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017600 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.014189 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014183 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010211 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006952 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009708 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.006216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1695 %
Double Excitation Contribution : 3.8305 %
||T1||/||T2|| : 5.0106
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 | | 0.691469 |
| 7 2 | 1 1 | 10 | | 0.691469 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072558 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039143
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125412 3.412628
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125338 3.410624
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.030462001276092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5721 %
Double Excitation Contribution : 2.4279 %
||T1||/||T2|| : 6.3393
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 | | 0.695912 |
| 7 2 | 1 1 | 10 | | -0.695912 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.007972 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.007972 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.010342 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.010342 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013561 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012742 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.027180 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.010789 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008973 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.011080 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.009059 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.011080 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.009059 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.022848 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.014408 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.006414 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008973 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014184 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014886 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012742 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.022848 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.014408 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.006414 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008973 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.027180 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.010789 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008973 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014184 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013561 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014886 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006771 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006771 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.024063 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008367 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.024063 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.008367 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009319 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007383 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006357 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007767 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015201 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.007076 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.007076 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.007722 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.008977 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.008977 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006763 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.007656 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008879 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025251 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006763 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | 0.007656 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008879 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008930 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025251 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.024063 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.008367 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.024063 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008367 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.007076 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009319 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007383 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006357 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007767 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015201 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.007076 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006763 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.007722 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006763 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.007656 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.008977 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | -0.007656 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.008977 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025251 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025251 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008879 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008879 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008930 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012742 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.011037 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.007800 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008973 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010207 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006480 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006948 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017607 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007840 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006705 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.014036 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014184 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007551 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018931 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011420 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008973 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009712 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006381 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.011037 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.007800 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012742 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008973 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006705 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011420 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008973 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007840 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006480 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007551 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018931 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017607 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.014036 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014184 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010207 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006948 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009712 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.006233
*******************************************************************************
--------------------------
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= 0.722773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0434616117 1.1826506152
2 0.0745587041 2.0288455441
3 0.5965921546 16.2340983349
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.112338517411487
@@ 8 2 -109.081241425019570
@@ 8 3 -108.559207974563890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4054 %
Double Excitation Contribution (+/-): 0.1101 % / 0.4844 %
||T1||/||T2|| : 12.9303
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 | | 0.701654 |
| 7 2 | 1 1 | 10 | | 0.701654 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004220 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004220 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005858 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005858 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007178 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006700 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004801 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006700 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004801 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009880 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003689 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003554 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007671 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009880 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003383 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.003689 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007178 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003554 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003149 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003149 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003724 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003724 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012435 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004259 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003126 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003645 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006627 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004571 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003772 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003176 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003967 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003744 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007620 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003188 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003568 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003128 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003238 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005303 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004254 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008963 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013501 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003384 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003468 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003447 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004148 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003933 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003260 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005743 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004645 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003276 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004060 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004435 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004547 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012745 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003126 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003645 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006627 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012435 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004259 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003188 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004571 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003772 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003176 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003967 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003744 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007620 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003568 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003128 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003276 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003238 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005303 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003468 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003447 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003933 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004254 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004060 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004148 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005743 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004645 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012745 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004435 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008963 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013501 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003384 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003260 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004547 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005895 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006494 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004947 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004342 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005333 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003626 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.003158 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005315 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004048 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007983 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007888 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007232 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003890 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009090 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003166 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | -0.003112 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.004978 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003291 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.003158 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007671 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003383 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005895 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006494 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004947 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007983 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004048 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003890 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009090 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003166 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005315 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007888 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007232 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | -0.003112 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004342 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005333 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003626 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.004978 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.003084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9527 %
Double Excitation Contribution (+/-): 0.1245 % / 0.9229 %
||T1||/||T2|| : 9.7201
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 | | 0.701218 |
| 7 2 | 1 1 | 10 | | -0.701218 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.038169 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.038169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7485 %
Double Excitation Contribution (+/-): 0.7617 % / 97.4898 %
||T1||/||T2|| : 0.1334
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 | | 0.031362 |
| 8 1 | 1 3 | 7 | | -0.120657 |
| 8 1 | 3 3 | 9 | | -0.028344 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682457 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.026446
Printed all double excitations greater than 0.198244
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= 0.596592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057549 1.565997
2 0.088574 2.410219
3 0.605270 16.470228
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= 0.605270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056737 1.543881
2 0.087754 2.387917
3 0.604712 16.455059
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= 0.604712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056787 1.545250
2 0.087805 2.389298
3 0.604748 16.456019
Converged root to diff. -0.000035 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.551052555711976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4013 %
Double Excitation Contribution (+/-): 0.1054 % / 0.4933 %
||T1||/||T2|| : 12.8857
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 | | 0.701390 |
| 7 2 | 1 1 | 10 | | 0.701390 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004314 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004314 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005952 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005952 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007255 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.007168 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005037 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.007168 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005037 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011149 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004352 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003660 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007129 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011149 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003216 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004352 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007255 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003660 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003148 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003148 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003765 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003765 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012469 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004270 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003147 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003660 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006650 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004589 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003730 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003123 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003989 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003755 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007664 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003218 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003641 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003152 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003458 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005469 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004364 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008074 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013630 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003415 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003477 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003463 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004160 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003922 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005758 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004667 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003287 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004069 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004446 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004575 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012770 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003147 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003660 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006650 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012469 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004270 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003218 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004589 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003730 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003123 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003989 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003755 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007664 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003641 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003152 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003287 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003458 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005469 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003477 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003463 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003922 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004364 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004069 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004160 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005758 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004667 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012770 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004446 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008074 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013630 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003415 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004575 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005917 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006522 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004910 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004327 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005326 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003621 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005362 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004061 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006584 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007082 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007255 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003891 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009135 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003140 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | -0.003114 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005001 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003308 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007129 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003216 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005917 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006522 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004910 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006584 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004061 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003891 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009135 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003140 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005362 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007082 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007255 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | -0.003114 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004327 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005326 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003621 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005001 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.003095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9478 %
Double Excitation Contribution (+/-): 0.1198 % / 0.9324 %
||T1||/||T2|| : 9.6972
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 | | 0.700979 |
| 7 2 | 1 1 | 10 | | -0.700979 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037856 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8120 %
Double Excitation Contribution (+/-): 0.7628 % / 97.4252 %
||T1||/||T2|| : 0.1358
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 | | 0.032390 |
| 8 1 | 1 3 | 7 | | -0.122704 |
| 8 1 | 3 3 | 9 | | -0.028565 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681796 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.026922
Printed all double excitations greater than 0.198180
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= 0.087805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086063 2.341886
2 0.118106 3.213824
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= 0.118106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084993 2.312788
2 0.116965 3.182781
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= 0.116965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085033 2.313877
2 0.117007 3.183927
Converged root to diff. -0.000042 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.038792972901661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3828 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5211 %
||T1||/||T2|| : 12.6890
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 | | 0.700671 |
| 7 2 | 1 1 | 10 | | 0.700671 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004580 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004580 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006174 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006174 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007350 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005420 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003845 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008215 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005555 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008215 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005555 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013599 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005630 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003869 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005871 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013599 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005630 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005420 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003845 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007350 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003869 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003153 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003153 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003883 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003883 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012474 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004283 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003174 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003663 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006682 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004616 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003609 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004026 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003761 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007743 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003266 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003763 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003164 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003952 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005821 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004573 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006010 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013746 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003447 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003507 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003495 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004178 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003882 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005768 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004706 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003304 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004077 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004459 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004622 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012753 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003174 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003663 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006682 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012474 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004283 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003266 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004616 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003609 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004026 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003761 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007743 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003763 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003164 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003304 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003952 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005821 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003507 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003495 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003882 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004573 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004077 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004178 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005768 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004706 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012753 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004459 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006010 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013746 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003447 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004622 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005944 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006551 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004704 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004851 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004260 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005273 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003597 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005386 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004048 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003648 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005237 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007270 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003881 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009110 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005045 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003310 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005871 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004704 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005944 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006551 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004851 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003648 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004048 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003881 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009110 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005386 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005237 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007270 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004260 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005273 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003597 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005045 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9378 %
Double Excitation Contribution (+/-): 0.1107 % / 0.9515 %
||T1||/||T2|| : 9.6511
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 | | 0.700349 |
| 7 2 | 1 1 | 10 | | -0.700349 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.036600 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.036600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.085033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086160 2.344522
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086122 2.343496
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.069678235254642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3819 %
Double Excitation Contribution (+/-): 0.0958 % / 0.5223 %
||T1||/||T2|| : 12.6801
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 | | 0.700637 |
| 7 2 | 1 1 | 10 | | 0.700637 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004590 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004590 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006182 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006182 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007348 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005524 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003901 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008255 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005577 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008255 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005577 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013684 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005678 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003874 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005821 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013684 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005678 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005524 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003901 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007348 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003874 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | 0.003152 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | 0.003152 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003889 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003889 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012472 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004284 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | 0.003175 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003662 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.006683 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004617 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003606 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004027 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003761 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007745 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003268 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003765 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003162 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003974 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005834 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004578 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005931 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013738 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003445 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003508 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003496 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004178 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003879 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005768 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004707 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003305 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004077 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004459 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004624 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012750 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | 0.003175 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003662 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.006683 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012472 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004284 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003268 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004617 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003606 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004027 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003761 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007745 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003765 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003162 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003305 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003974 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005834 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003508 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003496 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003879 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004578 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004077 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004178 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005768 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004707 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012750 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004459 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005931 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013738 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003445 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004624 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005944 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006551 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004822 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004849 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004257 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005270 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003595 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005383 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004044 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003529 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005170 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007270 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003881 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009102 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005047 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003308 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005821 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004822 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005944 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006551 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004849 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003529 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004044 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003881 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009102 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005383 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005170 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007270 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004257 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005270 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003595 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005047 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003145
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5520349153
Total MP2 energy: -109.2324742066
Total CC2 energy: -109.2946613157
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5842032 | 15.89698 | 128217.771 | 80.61 |
| ^1Ag | 2 | 0.6269852 | 17.06114 | 137607.345 | 88.38 |
| ^1Ag | 3 | 0.6701784 | 18.23648 | 147087.165 | 54.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5347665 | 14.55174 | 117367.687 | 94.54 |
| ^3Ag | 2 | 0.6134595 | 16.69308 | 134638.794 | 96.63 |
| ^3Ag | 3 | 0.6933101 | 18.86593 | 152163.979 | 84.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4518747 | 12.29614 | 99175.027 | 75.03 |
| ^1B3u | 2 | 0.6655064 | 18.10935 | 146061.775 | 93.81 |
| ^1B3u | 3 | 0.7337368 | 19.96599 | 161036.616 | 84.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3996726 | 10.87564 | 87717.995 | 94.22 |
| ^3B3u | 2 | 0.6443500 | 17.53365 | 141418.474 | 98.05 |
| ^3B3u | 3 | 0.7143669 | 19.43891 | 156785.403 | 91.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4518743 | 12.29613 | 99174.954 | 75.03 |
| ^1B2u | 2 | 0.6655065 | 18.10935 | 146061.797 | 93.81 |
| ^1B2u | 3 | 0.7337388 | 19.96605 | 161037.059 | 84.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3996726 | 10.87564 | 87717.997 | 94.22 |
| ^3B2u | 2 | 0.6443501 | 17.53366 | 141418.507 | 98.05 |
| ^3B2u | 3 | 0.7143687 | 19.43896 | 156785.804 | 91.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6920071 | 18.83047 | 151877.995 | 44.84 |
| ^1B1g | 2 | 0.7009181 | 19.07295 | 153833.732 | 45.22 |
| ^1B1g | 3 | 0.8169795 | 22.23114 | 179306.273 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6992175 | 19.02668 | 153460.509 | 79.18 |
| ^3B1g | 2 | 0.6998030 | 19.04261 | 153589.005 | 75.99 |
| ^3B1g | 3 | 0.8174107 | 22.24288 | 179400.918 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2904238 | 7.90283 | 63740.657 | 96.65 |
| ^1B1u | 2 | 0.3449061 | 9.38537 | 75698.134 | 95.44 |
| ^1B1u | 3 | 0.4744562 | 12.91061 | 104131.100 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1639223 | 4.46055 | 35976.778 | 99.25 |
| ^3B1u | 2 | 0.2142031 | 5.82876 | 47012.138 | 99.21 |
| ^3B1u | 3 | 0.3334620 | 9.07396 | 73186.460 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2490523 | 6.77706 | 54660.672 | 93.44 |
| ^1B2g | 2 | 0.4165041 | 11.33365 | 91412.074 | 96.96 |
| ^1B2g | 3 | 0.6481384 | 17.63674 | 142249.941 | 79.31 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2141724 | 5.82793 | 47005.398 | 98.18 |
| ^3B2g | 2 | 0.3725923 | 10.13875 | 81774.553 | 99.13 |
| ^3B2g | 3 | 0.6361103 | 17.30944 | 139610.070 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2490523 | 6.77706 | 54660.672 | 93.44 |
| ^1B3g | 2 | 0.4165041 | 11.33365 | 91412.074 | 96.96 |
| ^1B3g | 3 | 0.6481384 | 17.63674 | 142249.941 | 79.31 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2141724 | 5.82793 | 47005.398 | 98.18 |
| ^3B3g | 2 | 0.3725923 | 10.13875 | 81774.553 | 99.13 |
| ^3B3g | 3 | 0.6361103 | 17.30944 | 139610.070 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2585990 | 7.03684 | 56755.922 | 97.25 |
| ^1Au | 2 | 0.2904241 | 7.90284 | 63740.712 | 96.65 |
| ^1Au | 3 | 0.8736264 | 23.77258 | 191738.822 | 89.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2142014 | 5.82872 | 47011.766 | 99.21 |
| ^3Au | 2 | 0.2547104 | 6.93102 | 55902.472 | 98.96 |
| ^3Au | 3 | 0.8705565 | 23.68905 | 191065.056 | 97.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7104581592
2 ^1Ag -108.6676761108
3 ^1Ag -108.6244828751
1 ^3Ag -108.7598947824
2 ^3Ag -108.6812018264
3 ^3Ag -108.6013512063
1 ^1B3u -108.8427866379
2 ^1B3u -108.6291548946
3 ^1B3u -108.5609245005
1 ^3B3u -108.8949887173
2 ^3B3u -108.6503113320
3 ^3B3u -108.5802944487
1 ^1B2u -108.8427869738
2 ^1B2u -108.6291547967
3 ^1B2u -108.5609224800
1 ^3B2u -108.8949887119
2 ^3B2u -108.6503111827
3 ^3B2u -108.5802926226
1 ^1B1g -108.6026542479
2 ^1B1g -108.5937432525
3 ^1B1g -108.4776818144
1 ^3B1g -108.5954437832
2 ^3B1g -108.5948583132
3 ^3B1g -108.4772505791
1 ^1B1u -109.0042375084
2 ^1B1u -108.9497552358
3 ^1B1u -108.8202051100
1 ^3B1u -109.1307390505
2 ^3B1u -109.0804582499
3 ^3B1u -108.9611992667
1 ^1B2g -109.0456089683
2 ^1B2g -108.8781572554
3 ^1B2g -108.6465228887
1 ^3B2g -109.0804889609
2 ^3B2g -108.9220690317
3 ^3B2g -108.6585510245
1 ^1B3g -109.0456089683
2 ^1B3g -108.8781572554
3 ^1B3g -108.6465228887
1 ^3B3g -109.0804889609
2 ^3B3g -108.9220690317
3 ^3B3g -108.6585510245
1 ^1Au -109.0360623050
2 ^1Au -109.0042372602
3 ^1Au -108.4210349530
1 ^3Au -109.0804599477
2 ^3Au -109.0399509115
3 ^3Au -108.4241048592
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.2946613157
Total CCSD energy: -109.0912004149
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2344874 | 6.38073 | 51464.027 | 0.93 |
| ^1Ag | 2 | 0.2986102 | 8.12560 | 65537.356 | 0.03 |
| ^1Ag | 3 | 0.3658226 | 9.95454 | 80288.789 | 4.99 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4177062 | 11.36636 | 91675.903 | 10.23 |
| ^3Ag | 2 | 0.4267583 | 11.61268 | 93662.614 | 1.81 |
| ^3Ag | 3 | 0.5369974 | 14.61244 | 117857.313 | 94.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3396185 | 9.24149 | 74537.648 | 16.19 |
| ^1B3u | 2 | 0.3822165 | 10.40064 | 83886.818 | 0.03 |
| ^1B3u | 3 | 0.4329340 | 11.78073 | 95018.039 | 7.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3030935 | 8.24759 | 66521.342 | 1.79 |
| ^3B3u | 2 | 0.3513704 | 9.56128 | 77116.897 | 58.82 |
| ^3B3u | 3 | 0.3963579 | 10.78545 | 86990.493 | 77.66 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3396183 | 9.24149 | 74537.610 | 16.19 |
| ^1B2u | 2 | 0.3822167 | 10.40065 | 83886.870 | 0.03 |
| ^1B2u | 3 | 0.4329342 | 11.78074 | 95018.070 | 7.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3030935 | 8.24759 | 66521.341 | 1.79 |
| ^3B2u | 2 | 0.3513704 | 9.56128 | 77116.897 | 58.82 |
| ^3B2u | 3 | 0.3963578 | 10.78544 | 86990.478 | 77.66 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2986101 | 8.12559 | 65537.331 | 0.02 |
| ^1B1g | 2 | 0.3658205 | 9.95448 | 80288.313 | 2.78 |
| ^1B1g | 3 | 0.3762020 | 10.23698 | 82566.792 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2340384 | 6.36851 | 51365.493 | 0.18 |
| ^3B1g | 2 | 0.2949787 | 8.02678 | 64740.341 | 0.62 |
| ^3B1g | 3 | 0.3911799 | 10.64455 | 85854.064 | 6.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1814587 | 4.93774 | 39825.578 | 94.71 |
| ^1B1u | 2 | 0.2707820 | 7.36835 | 59429.777 | 95.02 |
| ^1B1u | 3 | 0.5643512 | 15.35678 | 123860.762 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0152181 | 0.41410 | 3339.977 | 99.44 |
| ^3B1u | 2 | 0.0962099 | 2.61801 | 21115.642 | 99.31 |
| ^3B1u | 3 | 0.2557951 | 6.96054 | 56140.535 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1786133 | 4.86032 | 39201.097 | 94.59 |
| ^1B2g | 2 | 0.3106727 | 8.45383 | 68184.770 | 95.85 |
| ^1B2g | 3 | 0.5560992 | 15.13223 | 122049.655 | 55.08 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1327868 | 3.61331 | 29143.338 | 98.86 |
| ^3B2g | 2 | 0.2621422 | 7.13325 | 57533.558 | 99.06 |
| ^3B2g | 3 | 0.5696009 | 15.49963 | 125012.946 | 89.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1786133 | 4.86032 | 39201.097 | 94.59 |
| ^1B3g | 2 | 0.3106727 | 8.45383 | 68184.770 | 95.85 |
| ^1B3g | 3 | 0.5560992 | 15.13223 | 122049.655 | 55.08 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1327868 | 3.61331 | 29143.338 | 98.86 |
| ^3B3g | 2 | 0.2621422 | 7.13325 | 57533.558 | 99.06 |
| ^3B3g | 3 | 0.5696009 | 15.49963 | 125012.946 | 89.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1576100 | 4.28879 | 34591.407 | 96.40 |
| ^1Au | 2 | 0.1814587 | 4.93774 | 39825.589 | 94.71 |
| ^1Au | 3 | 0.7993089 | 21.75030 | 175428.023 | 76.23 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0962100 | 2.61801 | 21115.644 | 99.31 |
| ^3Au | 2 | 0.1375508 | 3.74295 | 30188.909 | 98.87 |
| ^3Au | 3 | 0.7227731 | 19.66766 | 158630.354 | 3.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8567130520
2 ^1Ag -108.7925902480
3 ^1Ag -108.7253777718
1 ^3Ag -108.6734942634
2 ^3Ag -108.6644421408
3 ^3Ag -108.5542029818
1 ^1B3u -108.7515818995
2 ^1B3u -108.7089839434
3 ^1B3u -108.6582663708
1 ^3B3u -108.7881068780
2 ^3B3u -108.7398299766
3 ^3B3u -108.6948425635
1 ^1B2u -108.7515820713
2 ^1B2u -108.7089837061
3 ^1B2u -108.6582662279
1 ^3B2u -108.7881068788
2 ^3B2u -108.7398299771
3 ^3B2u -108.6948426305
1 ^1B1g -108.7925903616
2 ^1B1g -108.7253799429
3 ^1B1g -108.7149984267
1 ^3B1g -108.8571620071
2 ^3B1g -108.7962217132
3 ^3B1g -108.7000205133
1 ^1B1u -108.9097417275
2 ^1B1u -108.8204184239
3 ^1B1u -108.5268492545
1 ^3B1u -109.0759823620
2 ^3B1u -108.9949904702
3 ^3B1u -108.8354053158
1 ^1B2g -108.9125870708
2 ^1B2g -108.7805277427
3 ^1B2g -108.5351012619
1 ^3B2g -108.9584135972
2 ^3B2g -108.8290582318
3 ^3B2g -108.5215995158
1 ^1B3g -108.9125870708
2 ^1B3g -108.7805277427
3 ^1B3g -108.5351012619
1 ^3B3g -108.9584135972
2 ^3B3g -108.8290582318
3 ^3B3g -108.5215995158
1 ^1Au -108.9335903666
2 ^1Au -108.9097416763
3 ^1Au -108.2918915228
1 ^3Au -108.9949904628
2 ^3Au -108.9536496233
3 ^3Au -108.3684273348
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.0912004149
Total CC3 energy: -109.1558001291
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1756861 | 4.78066 | 38558.651 | 0.72 |
| ^1Ag | 2 | 0.2487119 | 6.76779 | 54585.943 | 0.02 |
| ^1Ag | 3 | 0.3007230 | 8.18309 | 66001.066 | 1.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1792479 | 4.87758 | 39340.372 | 0.19 |
| ^3Ag | 2 | 0.3311612 | 9.01135 | 72681.482 | 5.31 |
| ^3Ag | 3 | 0.3401443 | 9.25580 | 74653.040 | 1.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2635650 | 7.17197 | 57845.841 | 7.11 |
| ^1B3u | 2 | 0.3096513 | 8.42604 | 67960.613 | 0.03 |
| ^1B3u | 3 | 0.3547753 | 9.65393 | 77864.180 | 1.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2235720 | 6.08370 | 49068.372 | 1.81 |
| ^3B3u | 2 | 0.2742154 | 7.46178 | 60183.325 | 14.74 |
| ^3B3u | 3 | 0.2926778 | 7.96417 | 64235.352 | 0.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2635650 | 7.17197 | 57845.841 | 7.11 |
| ^1B2u | 2 | 0.3096513 | 8.42604 | 67960.613 | 0.03 |
| ^1B2u | 3 | 0.3547753 | 9.65393 | 77864.180 | 1.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2235719 | 6.08370 | 49068.369 | 1.81 |
| ^3B2u | 2 | 0.2742141 | 7.46174 | 60183.036 | 14.75 |
| ^3B2u | 3 | 0.3339478 | 9.08718 | 73293.074 | 2.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2487117 | 6.76779 | 54585.898 | 0.02 |
| ^1B1g | 2 | 0.3007172 | 8.18293 | 65999.801 | 0.78 |
| ^1B1g | 3 | 0.3126898 | 8.50872 | 68627.471 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1792465 | 4.87754 | 39340.051 | 0.19 |
| ^3B1g | 2 | 0.2310561 | 6.28736 | 50710.946 | 0.53 |
| ^3B1g | 3 | 0.3300367 | 8.98076 | 72434.692 | 2.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1457923 | 3.96721 | 31997.701 | 96.17 |
| ^1B1u | 2 | 0.1773856 | 4.82691 | 38931.646 | 96.49 |
| ^1B1u | 3 | 0.4083020 | 11.11046 | 89611.930 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0277504 | 0.75513 | 6090.519 | 99.37 |
| ^3B1u | 2 | 0.0861256 | 2.34360 | 18902.374 | 99.38 |
| ^3B1u | 3 | 0.2452069 | 6.67242 | 53816.686 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1593885 | 4.33718 | 34981.741 | 95.11 |
| ^1B2g | 2 | 0.2819912 | 7.67337 | 61889.923 | 96.09 |
| ^1B2g | 3 | 0.4909808 | 13.36027 | 107757.829 | 36.09 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1213131 | 3.30110 | 26625.145 | 98.90 |
| ^3B2g | 2 | 0.2438894 | 6.63657 | 53527.535 | 99.07 |
| ^3B2g | 3 | 0.5039427 | 13.71298 | 110602.629 | 21.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1593885 | 4.33718 | 34981.741 | 95.11 |
| ^1B3g | 2 | 0.2819912 | 7.67337 | 61889.923 | 96.09 |
| ^1B3g | 3 | 0.4909808 | 13.36027 | 107757.829 | 36.09 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1213131 | 3.30110 | 26625.145 | 98.90 |
| ^3B3g | 2 | 0.2438894 | 6.63657 | 53527.535 | 99.07 |
| ^3B3g | 3 | 0.5039427 | 13.71298 | 110602.629 | 21.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1253381 | 3.41062 | 27508.539 | 97.57 |
| ^1Au | 2 | 0.1457871 | 3.96707 | 31996.559 | 96.17 |
| ^1Au | 3 | 0.7228386 | 19.66944 | 158644.743 | 1.21 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0861219 | 2.34350 | 18901.571 | 99.38 |
| ^3Au | 2 | 0.1170072 | 3.18393 | 25680.102 | 98.94 |
| ^3Au | 3 | 0.6047476 | 16.45602 | 132726.750 | 1.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9801139865
2 ^1Ag -108.9070882723
3 ^1Ag -108.8550771424
1 ^3Ag -108.9765522029
2 ^3Ag -108.8246389264
3 ^3Ag -108.8156558460
1 ^1B3u -108.8922350836
2 ^1B3u -108.8461487907
3 ^1B3u -108.8010248177
1 ^3B3u -108.9322281717
2 ^3B3u -108.8815847200
3 ^3B3u -108.8631223257
1 ^1B2u -108.8922350836
2 ^1B2u -108.8461487907
3 ^1B2u -108.8010248178
1 ^3B2u -108.9322281867
2 ^3B2u -108.8815860394
3 ^3B2u -108.8218523101
1 ^1B1g -108.9070884754
2 ^1B1g -108.8550829084
3 ^1B1g -108.8431103606
1 ^3B1g -108.9765536683
2 ^3B1g -108.9247440552
3 ^3B1g -108.8257633835
1 ^1B1u -109.0100078727
2 ^1B1u -108.9784144973
3 ^1B1u -108.7474981282
1 ^3B1u -109.1280496842
2 ^3B1u -109.0696745731
3 ^3B1u -108.9105932630
1 ^1B2g -108.9964115861
2 ^1B2g -108.8738088908
3 ^1B2g -108.6648193277
1 ^3B2g -109.0344870404
2 ^3B2g -108.9119107315
3 ^3B2g -108.6518574667
1 ^1B3g -108.9964115861
2 ^1B3g -108.8738088908
3 ^1B3g -108.6648193277
1 ^3B3g -109.0344870404
2 ^3B3g -108.9119107315
3 ^3B3g -108.6518574667
1 ^1Au -109.0304620013
2 ^1Au -109.0100130778
3 ^1Au -108.4329614859
1 ^3Au -109.0696782353
2 ^3Au -109.0387929729
3 ^3Au -108.5510525557
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 13423.598 3567.463
Date and time (Linux) : Wed Oct 9 09:36:12 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 43 minutes 44 seconds
Total wall time used in DALTON: 59 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 09:36:12 2019
Host name : nazare077.cluster
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