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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:33:48 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.488899 0.000000 1.000000 0.000000
IC 16.488899 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30649.65 MHz ( 1.022362 cm-1)
@ Nuclear repulsion energy : 16.896551724138 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 0.28 seconds
Total CPU time used in HERMIT: 0.30 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
-15.671134 -1.199885 -0.536145
Huckel EHT eigenvalues for symmetry : 2
-0.584867
Huckel EHT eigenvalues for symmetry : 3
-0.584867
Huckel EHT eigenvalues for symmetry : 5
-15.672350 -0.862439 -0.335647
Huckel EHT eigenvalues for symmetry : 6
-0.432533
Huckel EHT eigenvalues for symmetry : 7
-0.432533
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:33:48 2019
Host name : nazare024.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.539371274 1.68D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011745
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.669989287 2.78D-01 -1.31D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011625
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.674355772 6.72D-02 -4.37D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012285
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.674804151 1.37D-02 -4.48D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011699
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.674825049 2.93D-03 -2.09D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011777
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.674825970 4.65D-04 -9.21D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011740
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.674825991 5.16D-05 -2.16D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011742
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.674825992 7.93D-06 -3.25D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011742
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.674825992 6.07D-07 -7.33D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.674825991772 6.07D-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 -15.79114191 -1.21992594 -0.57254184 0.38649870 0.59450782
1.09725550 1.61968228 1.83601919 2.76804468 3.83687445
3.91288882 4.72376754 5.42881263 6.03831388 8.18827734
11.67035566
2 B3u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912
4.12340285 4.90864344 5.44565308
3 B2u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912
4.12340285 4.90864344 5.44565308
4 B1g 1.09725550 3.91288882 4.72376754
5 B1u -15.79043846 -0.89874031 0.24896851 0.51035832 0.79401412
1.36915074 1.86953431 1.93825540 3.84630639 4.48695798
4.87435120 4.91594889 5.90665912 8.72278891 8.84158736
11.75845257
6 B2g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718
4.83168219 5.45569801 5.81576311
7 B3g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718
4.83168219 5.45569801 5.81576311
8 Au 1.36915074 4.48695798 4.87435120
E(LUMO) : -0.00419736 au (symmetry 7)
- E(HOMO) : -0.48037471 au (symmetry 2)
------------------------------------------
gap : 0.47617735 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.125 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.674825991772
@ Nuclear repulsion: 16.896551724138
@ Electronic energy: -125.571377715910
@ Final gradient norm: 0.000000607262
Date and time (Linux) : Wed Oct 9 09:33:48 2019
Host name : nazare024.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 0.7048 -0.0056 0.0020 -0.0202 -0.0330 0.0000 0.1420
2 N :s -0.0098 0.6489 0.2048 0.2408 -0.1017 0.0000 0.6909
3 N :s 0.0025 0.0051 -0.0027 0.5734 -0.0681 0.0000 -0.5460
4 N :s 0.0005 -0.0757 0.1204 -2.3016 0.0817 -0.0000 1.1202
5 N :pz -0.0033 -0.1476 0.6617 0.0950 -0.0092 -0.0000 -0.0615
6 N :pz 0.0024 -0.0010 -0.0144 0.0780 1.1077 0.0000 0.7492
7 N :pz 0.0008 0.0281 -0.0329 -0.0970 -1.0633 0.0000 -0.5567
8 N :dxx 0.0007 -0.0011 0.0020 0.0628 0.0007 0.0075 -0.0706
9 N :dyy 0.0007 -0.0011 0.0020 0.0628 0.0007 -0.0075 -0.0706
10 N :dzz 0.0009 0.0049 -0.0062 0.0627 -0.0110 -0.0000 -0.0521
11 N :dxx 0.0014 -0.0021 -0.0014 0.4154 -0.0408 -0.3341 -0.6701
12 N :dyy 0.0014 -0.0021 -0.0014 0.4154 -0.0408 0.3341 -0.6701
13 N :dzz 0.0015 0.0116 -0.0212 0.4289 -0.0900 0.0000 -0.0151
14 N :fxxz -0.0000 0.0007 0.0001 -0.0033 -0.0714 0.0073 -0.0487
15 N :fyyz -0.0000 0.0007 0.0001 -0.0033 -0.0714 -0.0073 -0.0487
16 N :fzzz -0.0001 -0.0014 0.0020 -0.0055 -0.0741 -0.0000 -0.0375
Orbital 8 9 10 11 12 13
1 N :s 0.5563 0.0095 0.1835 0.0000 -0.0000 0.0237
2 N :s 2.7250 -0.0566 0.4466 0.0000 -0.0000 0.2039
3 N :s -0.7944 0.0269 -0.1991 -0.0000 0.0000 0.1183
4 N :s 0.5942 -0.0127 -0.2460 -0.0000 -0.0000 -0.2731
5 N :pz 0.2083 3.1859 0.1651 -0.0000 -0.0000 0.6527
6 N :pz -0.6696 -4.6732 0.7415 0.0000 0.0000 -3.3053
7 N :pz 0.1524 -0.2862 -0.1483 -0.0000 -0.0000 0.3837
8 N :dxx -0.1156 -0.0020 -0.1304 -0.0176 -0.4105 -0.2093
9 N :dyy -0.1156 -0.0020 -0.1304 0.0176 0.4105 -0.2093
10 N :dzz -0.1216 -0.0134 0.1815 -0.0000 0.0000 0.3773
11 N :dxx -0.6080 0.0687 0.0707 -0.0244 0.1924 0.2001
12 N :dyy -0.6080 0.0687 0.0707 0.0244 -0.1924 0.2001
13 N :dzz -0.8175 -0.0021 -0.1404 0.0000 0.0000 -0.2293
14 N :fxxz 0.0542 0.2751 0.0536 -0.3399 0.0252 0.3944
15 N :fyyz 0.0542 0.2751 0.0536 0.3399 -0.0252 0.3944
16 N :fzzz 0.0276 0.3418 -0.2727 -0.0000 -0.0000 0.4623
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338
2 N :px -0.0217 -1.1112 0.0544 4.7491 -0.7819 0.0000 -0.4532
3 N :px 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078
4 N :dxz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217
5 N :dxz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815
6 N :fxxx 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289
7 N :fxyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289
8 N :fxzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224
Orbital 8
1 N :px -0.8490
2 N :px 4.8310
3 N :px -0.2406
4 N :dxz 0.0448
5 N :dxz 0.0210
6 N :fxxx -0.6942
7 N :fxyy -0.6942
8 N :fxzz -0.6707
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338
2 N :py -0.0217 -1.1112 0.0544 4.7491 -0.7819 -0.0000 -0.4532
3 N :py 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078
4 N :dyz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217
5 N :dyz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815
6 N :fxxy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289
7 N :fyyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289
8 N :fyzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224
Orbital 8
1 N :py -0.8490
2 N :py 4.8310
3 N :py -0.2406
4 N :dyz 0.0448
5 N :dyz 0.0210
6 N :fxxy -0.6942
7 N :fyyy -0.6942
8 N :fyzz -0.6707
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0149 0.0353 0.8210
2 N :dxy 0.6683 0.0488 -0.3847
3 N :fxyz -0.0145 0.6799 -0.0503
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7043 0.0008 0.0174 0.0234 -0.1736 0.0000 -0.4251
2 N :s -0.0117 0.7158 -0.3169 0.0057 -0.8360 0.0000 -1.9962
3 N :s 0.0033 0.0143 -0.0733 -0.4611 -0.7289 -0.0000 0.7228
4 N :s -0.0017 -0.0150 -0.6678 1.8112 7.3803 0.0000 0.5352
5 N :pz -0.0046 0.2019 0.6329 -0.5336 0.2463 -0.0000 -0.7782
6 N :pz 0.0064 -0.0166 -0.1169 -0.2315 0.4421 0.0000 0.2455
7 N :pz 0.0027 -0.0209 0.9055 0.7237 -3.2432 0.0000 -0.8738
8 N :dxx 0.0009 0.0021 -0.0148 -0.0523 -0.0560 -0.0052 0.1076
9 N :dyy 0.0009 0.0021 -0.0148 -0.0523 -0.0560 0.0052 0.1076
10 N :dzz 0.0010 -0.0007 0.0025 -0.0439 -0.0864 -0.0000 0.0694
11 N :dxx 0.0018 0.0048 -0.0405 -0.3053 -0.6240 0.3834 0.4269
12 N :dyy 0.0018 0.0048 -0.0405 -0.3053 -0.6240 -0.3834 0.4269
13 N :dzz 0.0006 0.0018 -0.0741 -0.4930 -0.4522 -0.0000 1.2688
14 N :fxxz -0.0004 0.0008 0.0083 0.0121 -0.0177 0.0059 -0.0222
15 N :fyyz -0.0004 0.0008 0.0083 0.0121 -0.0177 -0.0059 -0.0222
16 N :fzzz -0.0001 0.0007 0.0114 0.0268 -0.0351 -0.0000 -0.0631
Orbital 8 9 10 11 12
1 N :s 0.2160 0.0405 -0.0000 0.0000 0.0285
2 N :s 1.2770 0.2780 -0.0000 0.0000 0.1868
3 N :s -0.9455 -0.2002 -0.0000 -0.0000 -0.2096
4 N :s 5.8355 0.1746 0.0000 0.0000 2.4980
5 N :pz -0.3675 -2.5505 -0.0000 -0.0000 0.3273
6 N :pz 0.1815 4.1314 0.0000 -0.0000 0.2434
7 N :pz -2.2909 0.7703 -0.0000 -0.0000 -1.5045
8 N :dxx -0.1048 -0.0043 -0.1460 0.3928 0.1985
9 N :dyy -0.1048 -0.0043 0.1460 -0.3928 0.1985
10 N :dzz -0.1251 -0.0550 -0.0000 -0.0000 -0.5041
11 N :dxx -1.0905 -0.1293 0.0429 -0.2385 -0.3950
12 N :dyy -1.0905 -0.1293 -0.0429 0.2385 -0.3950
13 N :dzz -0.1516 -0.6812 -0.0000 0.0000 0.4962
14 N :fxxz -0.0140 -0.0425 0.3418 0.1447 -0.1004
15 N :fyyz -0.0140 -0.0425 -0.3418 -0.1447 -0.1004
16 N :fzzz -0.0262 -0.2951 -0.0000 0.0000 -0.2022
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177
2 N :px -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857
3 N :px 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988
4 N :dxz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786
5 N :dxz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096
6 N :fxxx 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420
7 N :fxyy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420
8 N :fxzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488
Orbital 8
1 N :px -1.4921
2 N :px 5.5932
3 N :px -0.1134
4 N :dxz 0.2103
5 N :dxz -0.5259
6 N :fxxx -0.7676
7 N :fxyy -0.7676
8 N :fxzz -0.3617
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177
2 N :py -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857
3 N :py 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988
4 N :dyz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786
5 N :dyz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096
6 N :fxxy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420
7 N :fyyy 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420
8 N :fyzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488
Orbital 8
1 N :py -1.4921
2 N :py 5.5932
3 N :py -0.1134
4 N :dyz 0.2103
5 N :dyz -0.5259
6 N :fxxy -0.7676
7 N :fyyy -0.7676
8 N :fyzz -0.3617
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0104 -0.2921 0.7856
2 N :dxy 0.7668 0.0858 -0.4770
3 N :fxyz 0.0118 0.6836 0.2894
Total CPU time used in SIRIUS : 0.16 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 09:33:48 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7911
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7904
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.2309946148331079
Iter. 1: Coupled cluster CC2 energy : -109.2287297025617363
Iter. 2: Coupled cluster CC2 energy : -109.2590106860652241
Iter. 3: Coupled cluster CC2 energy : -109.2682834316750871
Iter. 4: Coupled cluster CC2 energy : -109.2684799466904053
Iter. 5: Coupled cluster CC2 energy : -109.2685453721388456
Iter. 6: Coupled cluster CC2 energy : -109.2685523093936979
Iter. 7: Coupled cluster CC2 energy : -109.2685582384601872
Iter. 8: Coupled cluster CC2 energy : -109.2685593960745365
Iter. 9: Coupled cluster CC2 energy : -109.2685587409598895
Iter. 10: Coupled cluster CC2 energy : -109.2685588799097189
Iter. 11: Coupled cluster CC2 energy : -109.2685587960989295
Iter. 12: Coupled cluster CC2 energy : -109.2685587951914385
CC2 energy converged to within 0.10D-07 is -109.268558795191
Final 2-norm of the CC vector function: 9.60970286D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6748259918
Total MP2 energy: -109.2309946148
Total CC2 energy: -109.2685587952
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.6290831943 17.1182244994
2 0.6525498219 17.7567839202
3 0.7361573942 20.0318616928
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.639475600918999
@@ 1 2 -108.616008973277886
@@ 1 3 -108.532401400982977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9988 %
Double Excitation Contribution : 8.0012 %
||T1||/||T2|| : 3.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.938961 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.072244 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.072244 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.069310 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115760 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.191832
Printed all double excitations greater than 0.056573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0588 %
Double Excitation Contribution : 13.9412 %
||T1||/||T2|| : 2.4846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.907075 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | 0.093012 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.104363 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.177016 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.104360 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.177016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.185536
Printed all double excitations greater than 0.074676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0230 %
Double Excitation Contribution : 27.9770 %
||T1||/||T2|| : 1.6045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.275337 |
| 2 2 | 1 1 | 27 | | -0.533226 |
| 3 3 | 1 1 | 34 | | -0.533185 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.210751 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.357526 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.210722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.169733
Printed all double excitations greater than 0.105787
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.5912788212 16.0895151801
2 0.6176143779 16.8061421303
3 0.7268811038 19.7794409917
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.677279973947392
@@ 1 2 -108.650944417305197
@@ 1 3 -108.541677691346749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3951 %
Double Excitation Contribution (+/-): 1.2248 % / 2.3800 %
||T1||/||T2|| : 5.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.685771 |
| 5 5 | 1 1 | 41 | | 0.673158 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.049754 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.066616 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.049754 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.066616 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040991 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8676 %
Double Excitation Contribution (+/-): 1.1781 % / 1.9543 %
||T1||/||T2|| : 5.5610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.695020 |
| 5 5 | 1 1 | 41 | | 0.637385 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.036272 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.039005 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.041736 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.036272 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.039005 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.041736 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.039802 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.039802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9548 %
Double Excitation Contribution (+/-): 3.9317 % / 1.1135 %
||T1||/||T2|| : 4.3383
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 | 27 | | -0.659017 |
| 3 3 | 1 1 | 34 | | -0.659017 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.177585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
1 7.50503962D-01 1.26877019D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 7.50503962D-01-1.26877019D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.75050396
2 0.75050396
3 1.04454796
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00126877
2 -0.00126877
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4590217658 12.4906176303
2 0.6593514682 17.9418661300
3 0.7435769170 20.2337571773
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.809537029376870
@@ 2 2 -108.609207327013991
@@ 2 3 -108.524981878223471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2405 %
Double Excitation Contribution : 18.7595 %
||T1||/||T2|| : 2.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.881884 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.244185 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200546 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.145830 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.102551 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.108736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.180267
Printed all double excitations greater than 0.086624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3587 %
Double Excitation Contribution : 4.6413 %
||T1||/||T2|| : 4.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.974526 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064228 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.045790 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.079055 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.047024 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.085211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1228 %
Double Excitation Contribution : 9.8772 %
||T1||/||T2|| : 3.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.913467 |
| 6 5 | 1 1 | 31 | | 0.224378 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.113266 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.099170 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.107613 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.092870 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.093273 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.090225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062856
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
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 0.3911215659 10.6429592031
2 0.6361261497 17.3098730668
3 0.7302247423 19.8704260230
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.877437229268509
@@ 2 2 -108.632432645442634
@@ 2 3 -108.538334052869232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9544 %
Double Excitation Contribution (+/-): 1.0216 % / 3.0240 %
||T1||/||T2|| : 4.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.967948 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.071050 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.069723 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.089843 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.048037 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.055109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6008 %
Double Excitation Contribution (+/-): 0.4416 % / 0.9576 %
||T1||/||T2|| : 8.3945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.979691 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.033934 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.036908 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.033940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4816 %
Double Excitation Contribution (+/-): 1.2725 % / 3.2460 %
||T1||/||T2|| : 4.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.946014 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.094736 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.068209 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.070718 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.053638 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.045110 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.045267 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042513
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
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 0.4590218079 12.4906187766
2 0.6593512137 17.9418592051
3 0.7435756107 20.2337216307
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.809536987251306
@@ 3 2 -108.609207581497671
@@ 3 3 -108.524983184534904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2407 %
Double Excitation Contribution : 18.7593 %
||T1||/||T2|| : 2.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.881884 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200545 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.244177 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.108737 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.102564 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.145829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.180267
Printed all double excitations greater than 0.086624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3587 %
Double Excitation Contribution : 4.6413 %
||T1||/||T2|| : 4.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.974526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064223 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.045785 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.079060 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.085216 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.047021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.913464 |
| 7 5 | 1 1 | 31 | | 0.224394 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.099175 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.113254 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.092867 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.107610 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.090227 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.093274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
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 0.3911226665 10.6429891511
2 0.6361257737 17.3098628344
3 0.7302240148 19.8704062250
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.877436128701035
@@ 3 2 -108.632433021475947
@@ 3 3 -108.538334780430986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9545 %
Double Excitation Contribution (+/-): 1.0216 % / 3.0239 %
||T1||/||T2|| : 4.8702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.967947 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.089842 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.071051 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.055110 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.048024 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.069721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6007 %
Double Excitation Contribution (+/-): 0.4416 % / 0.9576 %
||T1||/||T2|| : 8.3944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.979691 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.036912 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.033944 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.033938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4814 %
Double Excitation Contribution (+/-): 1.2726 % / 3.2460 %
||T1||/||T2|| : 4.5968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.946014 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.070725 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.094727 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | 0.045110 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.053638 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.047228 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.045267 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.068219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042514
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.7397597124 20.1298857585
2 0.7477767285 20.3480398618
3 0.9517849000 25.8993845982
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.528799082742154
@@ 4 2 -108.520782066717373
@@ 4 3 -108.316773895226717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1408 %
Double Excitation Contribution : 25.8592 %
||T1||/||T2|| : 1.6932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.602927 |
| 3 2 | 1 1 | 7 | | -0.602939 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.241517 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.207375 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.241513 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.207371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.172210
Printed all double excitations greater than 0.101704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8296 %
Double Excitation Contribution : 24.1704 %
||T1||/||T2|| : 1.7712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.610000 |
| 3 2 | 1 1 | 7 | | -0.610012 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.217258 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.217258 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.217254 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.217254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.174160
Printed all double excitations greater than 0.098327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0166 %
Double Excitation Contribution : 99.9834 %
||T1||/||T2|| : 0.0129
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 | 18 | | -0.009113 |
| 3 2 | 5 1 | 11 | | 0.009113 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499965 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499965 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499943 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002578
Printed all double excitations greater than 0.199983
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.7393460608 20.1186297232
2 0.7470047199 20.3270324398
3 0.9522099218 25.9109500298
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.529212734439739
@@ 4 2 -108.521554075293508
@@ 4 3 -108.316348873423621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5184 %
Double Excitation Contribution (+/-): 0.5232 % / 5.9584 %
||T1||/||T2|| : 3.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.677796 |
| 3 2 | 1 1 | 7 | | 0.677819 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.115228 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.096165 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.115224 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.096162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.193410
Printed all double excitations greater than 0.050918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9881 %
Double Excitation Contribution (+/-): 0.5383 % / 7.4736 %
||T1||/||T2|| : 3.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.671750 |
| 3 2 | 1 1 | 7 | | 0.671942 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.138952 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.099524 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.138919 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.099495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191821
Printed all double excitations greater than 0.056611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0666 %
Double Excitation Contribution (+/-): 0.0002 % / 99.9332 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011379 |
| 2 3 | 2 1 | 15 | | 0.011085 |
| 2 3 | 5 1 | 18 | | 0.008105 |
| 3 2 | 1 1 | 7 | | 0.011382 |
| 3 2 | 2 1 | 8 | | 0.011087 |
| 3 2 | 5 1 | 11 | | 0.008105 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.443902 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.550162 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.443854 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.550084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005162
Printed all double excitations greater than 0.199933
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2709256099 7.3722608643
2 0.3671832059 9.9915632924
3 0.5457726757 14.8512299691
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.997633185254159
@@ 5 2 -108.901375589246371
@@ 5 3 -108.722786119514353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0353 %
Double Excitation Contribution : 2.9647 %
||T1||/||T2|| : 5.7210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.692430 |
| 7 3 | 1 1 | 37 | | -0.692430 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.037995 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.037995 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044452 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.044452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1866 %
Double Excitation Contribution : 3.8134 %
||T1||/||T2|| : 5.0223
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 | | 0.587154 |
| 6 2 | 1 1 | 29 | | -0.534162 |
| 7 3 | 1 1 | 37 | | -0.534162 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.047107 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.060846 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.060846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5556 %
Double Excitation Contribution : 6.4444 %
||T1||/||T2|| : 3.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.199489 |
| 5 1 | 1 2 | 15 | | 0.824525 |
| 6 2 | 1 1 | 29 | | 0.286794 |
| 7 3 | 1 1 | 37 | | 0.286794 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.082135 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065488 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.105403 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.105403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.193448
Printed all double excitations greater than 0.050772
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1539031961 4.1879189997
2 0.2001819714 5.4472285362
3 0.3956906644 10.7672906980
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.114655599110179
@@ 5 2 -109.068376823773292
@@ 5 3 -108.872868130766008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3402 %
Double Excitation Contribution (+/-): 0.2298 % / 0.4300 %
||T1||/||T2|| : 12.2700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693692 |
| 7 3 | 1 1 | 37 | | 0.693692 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.016541 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.016541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3025 %
Double Excitation Contribution (+/-): 0.1734 % / 0.5241 %
||T1||/||T2|| : 11.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.697443 |
| 7 3 | 1 1 | 37 | | 0.697443 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.017024 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5116 %
Double Excitation Contribution (+/-): 0.4917 % / 0.9967 %
||T1||/||T2|| : 8.1355
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 | | 0.952419 |
| 5 1 | 2 2 | 16 | | -0.241559 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044897 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044897 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036657 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024400
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2362157164 6.4277566167
2 0.4740419677 12.8993381147
3 0.7203724082 19.6023303729
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.032343078742826
@@ 6 2 -108.794516827494064
@@ 6 3 -108.548186387025240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9004 %
Double Excitation Contribution : 6.0996 %
||T1||/||T2|| : 3.9236
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 | | 0.959574 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049650 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.078787 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127555 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.193804
Printed all double excitations greater than 0.049395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2836 %
Double Excitation Contribution : 2.7164 %
||T1||/||T2|| : 5.9844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.956669 |
| 5 2 | 2 1 | 18 | | -0.200917 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.033435 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2053 %
Double Excitation Contribution : 17.7947 %
||T1||/||T2|| : 2.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.185970 |
| 5 2 | 2 1 | 18 | | -0.189641 |
| 6 1 | 1 1 | 1 | | -0.840445 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.278414 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.191622 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.090429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.181334
Printed all double excitations greater than 0.084367
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2005326242 5.4567702847
2 0.4274712649 11.6320848282
3 0.7028718800 19.1261167776
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.068026170957154
@@ 6 2 -108.841087530279879
@@ 6 3 -108.565686915172151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3242 %
Double Excitation Contribution (+/-): 0.5242 % / 1.1516 %
||T1||/||T2|| : 7.6599
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 | | 0.979846 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.029568 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040837 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052020 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026007 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2573 %
Double Excitation Contribution (+/-): 0.1754 % / 0.5672 %
||T1||/||T2|| : 11.5607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.954915 |
| 5 2 | 2 1 | 18 | | -0.224778 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003853 |
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008201 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008450 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.005016 |
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004278 |
| 5 2 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003712 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008450 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003755 |
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.005968 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.006129 |
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.005101 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006204 |
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.003845 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 704 | 0.003578 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.014430 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004077 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004795 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.007021 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007785 |
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.006445 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005051 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011919 |
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004072 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009241 |
| 5 1 1 2 | 2 6 1 1 | 2 20 | (-) 1085 | -0.004226 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016850 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003972 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | -0.004857 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | -0.004884 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | -0.003995 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | 0.003535 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.004053 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.004732 |
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.003815 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.009388 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.011263 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.010430 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011754 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009314 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.009139 |
| 5 1 1 2 | 7 11 2 1 | 21 25 | (+) 1389 | -0.004027 |
| 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.005695 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004455 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004649 |
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.004712 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | -0.007301 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.010034 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004901 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004433 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006454 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.003628 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.004137 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.009873 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.010651 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008631 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.004837 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.004649 |
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004157 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.011367 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004288 |
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.007636 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.007075 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.005587 |
| 6 1 1 1 | 4 10 1 2 | 4 23 | (+) 3050 | 0.003573 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.003972 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.005048 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.004039 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009451 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.005641 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.006731 |
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003486 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007500 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008703 |
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.003672 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004778 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | -0.004366 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004582 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004623 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005047 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003778 |
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003948 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.004107 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005103 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005423 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003853 |
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003733 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.007153 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.004306 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008067 |
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.003551 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011293 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009237 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004778 |
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.004849 |
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004473 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006023 |
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003458 |
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004592 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | 0.005814 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004045 |
| 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003504 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005814 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004143 |
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.003872 |
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003796 |
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004237 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005226 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006366 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007918 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005047 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003778 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003932 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005583 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.010808 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.003826 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | -0.004841 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | -0.004912 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | -0.007601 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006953 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005210 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | -0.004116 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.005432 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003992 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.003815 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.003447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6010 %
Double Excitation Contribution (+/-): 0.5849 % / 2.8140 %
||T1||/||T2|| : 5.3311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.943299 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.046978 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.050068 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.099135 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.049317 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.045646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036873
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2362157164 6.4277566167
2 0.4740419677 12.8993381147
3 0.7203724082 19.6023303729
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.032343078742826
@@ 7 2 -108.794516827494064
@@ 7 3 -108.548186387025240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9004 %
Double Excitation Contribution : 6.0996 %
||T1||/||T2|| : 3.9236
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 | | 0.959574 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049650 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.078787 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106135 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.193804
Printed all double excitations greater than 0.049395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2836 %
Double Excitation Contribution : 2.7164 %
||T1||/||T2|| : 5.9844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.956669 |
| 5 3 | 2 1 | 21 | | -0.200917 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.033435 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2053 %
Double Excitation Contribution : 17.7947 %
||T1||/||T2|| : 2.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.185970 |
| 5 3 | 2 1 | 21 | | -0.189641 |
| 7 1 | 1 1 | 1 | | -0.840445 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.191622 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.278414 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.090429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.181334
Printed all double excitations greater than 0.084367
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2005326242 5.4567702847
2 0.4274712649 11.6320848282
3 0.7028718800 19.1261167776
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.068026170957154
@@ 7 2 -108.841087530279879
@@ 7 3 -108.565686915172165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3242 %
Double Excitation Contribution (+/-): 0.5242 % / 1.1516 %
||T1||/||T2|| : 7.6599
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 | | 0.979846 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.029568 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040833 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052020 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026007 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2573 %
Double Excitation Contribution (+/-): 0.1754 % / 0.5672 %
||T1||/||T2|| : 11.5607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.954915 |
| 5 3 | 2 1 | 21 | | -0.224778 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003853 |
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008201 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008450 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008450 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.005016 |
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004278 |
| 5 3 1 1 | 10 1 2 1 | 24 1 | (-) 24 | 0.003712 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003755 |
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005968 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.006129 |
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.005101 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006204 |
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.003845 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 707 | 0.003578 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.014430 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004077 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004795 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.007021 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007785 |
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.006445 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005051 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011919 |
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004072 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.011263 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011754 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.009139 |
| 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.005695 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.005432 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.010034 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004901 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006454 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.003815 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.003628 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.004137 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.009873 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.010651 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009241 |
| 5 1 1 3 | 10 8 2 1 | 24 25 | (-) 1392 | -0.004226 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004433 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008631 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | -0.004884 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016850 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003972 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | -0.004857 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | -0.003995 |
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.004649 |
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004157 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004649 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.004053 |
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.004712 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | -0.007301 |
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003796 |
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004237 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005047 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003778 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005226 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.011367 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004288 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011293 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | -0.004366 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005814 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004582 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004623 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005047 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003778 |
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003948 |
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.003672 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004778 |
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.007636 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.007075 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.005587 |
| 7 2 1 2 | 6 1 1 1 | 6 27 | (+) 4132 | 0.003573 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004778 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.005048 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.004039 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009451 |
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.004849 |
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004473 |
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003486 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006366 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007500 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006023 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008703 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.005641 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.006731 |
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003733 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.003972 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.004107 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005103 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005423 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003853 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007918 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009237 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.004306 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008067 |
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.003551 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | -0.005814 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004045 |
| 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003504 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.007153 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003458 |
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004592 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004143 |
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.003872 |
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003465 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003992 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.010430 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009314 |
| 8 1 1 2 | 3 9 1 1 | 3 23 | (+) 5799 | 0.004027 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006953 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003932 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.010808 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.003826 |
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.004837 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | -0.007601 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005583 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | -0.003535 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | -0.004841 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004455 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | -0.004912 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.004732 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.003815 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005210 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.009388 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | 0.004116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.003447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6010 %
Double Excitation Contribution (+/-): 0.5849 % / 2.8140 %
||T1||/||T2|| : 5.3311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.943299 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.046978 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.049317 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.099135 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.050068 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.045646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036873
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420557837 6.5866729317
2 0.2709257043 7.3722634318
3 0.8799118892 23.9436204886
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.026503011447531
@@ 8 2 -108.997633090901644
@@ 8 3 -108.388646905965487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5526 %
Double Excitation Contribution : 2.4474 %
||T1||/||T2|| : 6.3134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.693212 |
| 7 2 | 1 1 | 7 | | 0.693218 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.035215 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.032077 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.032075 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.035216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0353 %
Double Excitation Contribution : 2.9647 %
||T1||/||T2|| : 5.7210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.692434 |
| 7 2 | 1 1 | 7 | | 0.692428 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.036960 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.036958 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.044450 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8736 %
Double Excitation Contribution : 8.1264 %
||T1||/||T2|| : 3.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.672638 |
| 7 2 | 2 1 | 8 | | 0.672675 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.089308 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.104622 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.104622 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.089305 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.060760 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.060765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191701
Printed all double excitations greater than 0.057014
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2001811294 5.4472056248
2 0.2388612302 6.4997447091
3 0.8749838040 23.8095204690
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.068377665749097
@@ 8 2 -109.029697564946375
@@ 8 3 -108.393574991160293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3025 %
Double Excitation Contribution (+/-): 0.1734 % / 0.5241 %
||T1||/||T2|| : 11.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697441 |
| 7 2 | 1 1 | 7 | | 0.697445 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017830 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0839 %
Double Excitation Contribution (+/-): 0.2082 % / 0.7079 %
||T1||/||T2|| : 10.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.698526 |
| 7 2 | 1 1 | 7 | | -0.698517 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.020605 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.020602 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022061 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8571 %
Double Excitation Contribution (+/-): 0.4303 % / 1.7126 %
||T1||/||T2|| : 6.7576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.691839 |
| 7 2 | 2 1 | 8 | | 0.691816 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.039275 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.046945 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.046950 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.039271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029278
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2685587951914385
Iter. 1: Coupled cluster CCSD energy : -109.0471837125526946
Iter. 2: Coupled cluster CCSD energy : -109.1320519352212841
Iter. 3: Coupled cluster CCSD energy : -109.1377391106146462
Iter. 4: Coupled cluster CCSD energy : -109.1443552763613098
Iter. 5: Coupled cluster CCSD energy : -109.1464078877782526
Iter. 6: Coupled cluster CCSD energy : -109.1469319446933071
Iter. 7: Coupled cluster CCSD energy : -109.1470969715862793
Iter. 8: Coupled cluster CCSD energy : -109.1471458365593179
Iter. 9: Coupled cluster CCSD energy : -109.1471441294116858
Iter. 10: Coupled cluster CCSD energy : -109.1471452516771024
Iter. 11: Coupled cluster CCSD energy : -109.1471436462767599
Iter. 12: Coupled cluster CCSD energy : -109.1471443490027582
Iter. 13: Coupled cluster CCSD energy : -109.1471439763527371
Iter. 14: Coupled cluster CCSD energy : -109.1471440052140593
Iter. 15: Coupled cluster CCSD energy : -109.1471440012804806
CCSD energy converged to within 0.10D-07 is -109.147144001280
Final 2-norm of the CC vector function: 9.50749513D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.2685587952
Total CCSD energy: -109.1471440013
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 4.53969889D-01 4.21077219D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.31384850
2 0.37529533
3 0.45396989
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.210772D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138485151 8.5402525294
2 0.3752940464 10.2122704884
3 0.4521748233 12.3043028464
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.833295486133864
@@ 1 2 -108.771849954878618
@@ 1 3 -108.694969177998232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9796 %
Double Excitation Contribution : 99.0204 %
||T1||/||T2|| : 0.0995
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 | 27 | | -0.060412 |
| 2 2 | 2 1 | 28 | | 0.023247 |
| 3 3 | 1 1 | 34 | | -0.060412 |
| 3 3 | 2 1 | 35 | | 0.023247 |
| 5 5 | 1 1 | 41 | | 0.029896 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.391583 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.391582 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.757480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.019795
Printed all double excitations greater than 0.199018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0257 %
Double Excitation Contribution : 99.9743 %
||T1||/||T2|| : 0.0160
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 | 31 | | -0.011332 |
| 3 3 | 5 1 | 38 | | -0.011332 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282722 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565435 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282715 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282717 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565434 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.003205
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6818 %
Double Excitation Contribution : 93.3182 %
||T1||/||T2|| : 0.2676
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 | 27 | | 0.170792 |
| 2 2 | 2 1 | 28 | | -0.060597 |
| 3 3 | 1 1 | 34 | | -0.170792 |
| 3 3 | 2 1 | 35 | | 0.060597 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.538889 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.538883 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.322526 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.322514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.051698
Printed all double excitations greater than 0.193203
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5046852420 13.7331840255
2 0.5638094845 15.3420365031
3 0.6023977986 16.3920779438
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.642458759268351
@@ 1 2 -108.583334516812002
@@ 1 3 -108.544746202721186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7920 %
Double Excitation Contribution (+/-): 74.1467 % / 16.0614 %
||T1||/||T2|| : 0.3295
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 | 27 | | 0.149649 |
| 3 3 | 1 1 | 34 | | 0.149649 |
| 5 5 | 1 1 | 41 | | 0.205429 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.201476 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.250385 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.201476 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.250385 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.798157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.062584
Printed all double excitations greater than 0.189956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1500 %
Double Excitation Contribution (+/-): 0.9729 % / 47.8771 %
||T1||/||T2|| : 1.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.687110 |
| 5 5 | 2 1 | 42 | | -0.167077 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.457172 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.457172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.143038
Printed all double excitations greater than 0.139786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8114 %
Double Excitation Contribution (+/-): 0.4524 % / 4.7362 %
||T1||/||T2|| : 4.2747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.835410 |
| 5 5 | 1 1 | 41 | | 0.428755 |
| 5 5 | 2 1 | 42 | | -0.197057 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.055399 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.055399 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.109651 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.109651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194742
Printed all double excitations greater than 0.045557
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3897973743 10.6069261154
2 0.4979211934 13.5491248994
3 0.5239886864 14.2584574670
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.757346627008076
@@ 2 2 -108.649222807899150
@@ 2 3 -108.623155314891690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3646 %
Double Excitation Contribution : 65.6354 %
||T1||/||T2|| : 0.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.572013 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.610096 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184363 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.442813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.117243
Printed all double excitations greater than 0.162031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4830 %
Double Excitation Contribution : 68.5170 %
||T1||/||T2|| : 0.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.552292 |
+-----------------------------------------------------------------------------+
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.606990 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.465796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.112219
Printed all double excitations greater than 0.165550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.7883 %
Double Excitation Contribution : 63.2117 %
||T1||/||T2|| : 0.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.595595 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.441419 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.161801 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.180509 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.510513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.121307
Printed all double excitations greater than 0.159012
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3714688537 10.1081816991
2 0.3810297965 10.3683481871
3 0.4456710839 12.1273270954
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.775675147616681
@@ 2 2 -108.766114204814727
@@ 2 3 -108.701472917375327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5751 %
Double Excitation Contribution (+/-): 0.1481 % / 13.2769 %
||T1||/||T2|| : 2.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.918481 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.163002 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.274156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.186091
Printed all double excitations greater than 0.073280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9135 %
Double Excitation Contribution (+/-): 10.0913 % / 80.9952 %
||T1||/||T2|| : 0.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.129882 |
| 6 5 | 1 1 | 31 | | 0.255032 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.619878 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.307362 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.605092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.059711
Printed all double excitations greater than 0.190879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4873 %
Double Excitation Contribution (+/-): 31.1148 % / 34.3979 %
||T1||/||T2|| : 0.7255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.577105 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.545769 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.442249 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.336620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.117452
Printed all double excitations greater than 0.161880
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3897969967 10.6069158418
2 0.4583287077 12.4717585596
3 0.4979208662 13.5491159953
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.757347004554859
@@ 3 2 -108.688815293584739
@@ 3 3 -108.649223135118319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3641 %
Double Excitation Contribution : 65.6359 %
||T1||/||T2|| : 0.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.572009 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184367 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.610088 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.442829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.117242
Printed all double excitations greater than 0.162032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0556 %
Double Excitation Contribution : 99.9444 %
||T1||/||T2|| : 0.0236
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 | 20 | | -0.013501 |
| 1 3 | 8 1 | 25 | | -0.006387 |
| 3 1 | 5 2 | 12 | | 0.009887 |
| 4 2 | 1 1 | 15 | | 0.013497 |
| 4 2 | 2 1 | 16 | | 0.006387 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485718 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485732 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485744 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.004717
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.4835 %
Double Excitation Contribution : 68.5165 %
||T1||/||T2|| : 0.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.552296 |
+-----------------------------------------------------------------------------+
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.465804 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.606978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.112220
Printed all double excitations greater than 0.165549
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3714688540 10.1081817069
2 0.3810297959 10.3683481720
3 0.4456710828 12.1273270661
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.775675147328286
@@ 3 2 -108.766114205368083
@@ 3 3 -108.701472918451373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5751 %
Double Excitation Contribution (+/-): 0.1481 % / 13.2769 %
||T1||/||T2|| : 2.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.918481 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.162995 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.274163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.186091
Printed all double excitations greater than 0.073280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9135 %
Double Excitation Contribution (+/-): 10.0913 % / 80.9953 %
||T1||/||T2|| : 0.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.129882 |
| 7 5 | 1 1 | 31 | | -0.255032 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.619837 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.307362 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.605133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.059711
Printed all double excitations greater than 0.190879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4873 %
Double Excitation Contribution (+/-): 31.1148 % / 34.3979 %
||T1||/||T2|| : 0.7255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.577105 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.442290 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.545769 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.336580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.117452
Printed all double excitations greater than 0.161880
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3752937107 10.2122613543
2 0.4521761974 12.3043402381
3 0.4542304161 12.3602383716
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.771850290549224
@@ 4 2 -108.694967803877262
@@ 4 3 -108.692913585206142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
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 | 18 | | -0.009866 |
| 3 2 | 5 1 | 11 | | 0.009866 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492121 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492121 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492121 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.002790
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6750 %
Double Excitation Contribution : 96.3250 %
||T1||/||T2|| : 0.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.126667 |
| 2 3 | 2 1 | 15 | | -0.044933 |
| 3 2 | 1 1 | 7 | | 0.126667 |
| 3 2 | 2 1 | 8 | | -0.044933 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.638837 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.638837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.038341
Printed all double excitations greater than 0.196291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8228 %
Double Excitation Contribution : 99.1772 %
||T1||/||T2|| : 0.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.059302 |
| 2 3 | 2 1 | 15 | | -0.021600 |
| 3 2 | 1 1 | 7 | | 0.059302 |
| 3 2 | 2 1 | 8 | | -0.021600 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.660167 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.660167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.018141
Printed all double excitations greater than 0.199176
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3121974152 8.4953238135
2 0.3719523394 10.1213380144
3 0.4732827109 12.8786776852
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.834946586111002
@@ 4 2 -108.775191661910995
@@ 4 3 -108.673861290419424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2279 %
Double Excitation Contribution (+/-): 0.0692 % / 99.7029 %
||T1||/||T2|| : 0.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.030700 |
| 2 3 | 5 1 | 18 | | 0.009656 |
| 3 2 | 1 1 | 7 | | 0.030700 |
| 3 2 | 5 1 | 11 | | 0.009656 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.491447 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485585 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.491447 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.485585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.009547
Printed all double excitations greater than 0.199772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8432 %
Double Excitation Contribution (+/-): 0.1607 % / 98.9961 %
||T1||/||T2|| : 0.0922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.061914 |
| 3 2 | 1 1 | 7 | | 0.061914 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.497348 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.477438 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.497348 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.477438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.018366
Printed all double excitations greater than 0.199155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1307 %
Double Excitation Contribution (+/-): 7.3229 % / 82.5464 %
||T1||/||T2|| : 0.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.209375 |
| 2 3 | 2 1 | 15 | | -0.077624 |
| 3 2 | 1 1 | 7 | | -0.209375 |
| 3 2 | 2 1 | 8 | | 0.077624 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.292774 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.396979 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.415171 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.396979 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.415171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.063658
Printed all double excitations greater than 0.189599
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019748300 5.4960147008
2 0.3316272715 9.0240370993
3 0.5877790026 15.9942802697
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.945169171245681
@@ 5 2 -108.815516729781791
@@ 5 3 -108.559364998701440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3211 %
Double Excitation Contribution : 4.6789 %
||T1||/||T2|| : 4.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.685244 |
| 7 3 | 1 1 | 37 | | -0.685244 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.048039 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.073107 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.073107 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.048039 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059281 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.059281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5890 %
Double Excitation Contribution : 4.4110 %
||T1||/||T2|| : 4.6552
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 | | 0.625971 |
| 5 1 | 2 2 | 16 | | -0.213860 |
| 6 2 | 1 1 | 29 | | -0.502451 |
| 7 3 | 1 1 | 37 | | -0.502451 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.050016 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.044773 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.043539 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043539 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.044773 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.048820 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.048820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2334 %
Double Excitation Contribution : 6.7666 %
||T1||/||T2|| : 3.7119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.209869 |
| 5 1 | 1 2 | 15 | | 0.728110 |
| 5 1 | 2 2 | 16 | | 0.278000 |
| 6 2 | 1 1 | 29 | | 0.334655 |
| 7 3 | 1 1 | 37 | | 0.334655 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069459 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.057276 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079037 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079037 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052771 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068685 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052771 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.193115
Printed all double excitations greater than 0.052025
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0610788993 1.6620413959
2 0.1267411837 3.4488030461
3 0.3561845015 9.6922733200
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.086065101983422
@@ 5 2 -109.020402817534176
@@ 5 3 -108.790959499778012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4205 %
Double Excitation Contribution (+/-): 0.1650 % / 0.4144 %
||T1||/||T2|| : 13.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693509 |
| 7 3 | 1 1 | 37 | | 0.693509 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005686 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005686 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006312 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005948 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006609 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004446 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006312 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005948 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006609 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004446 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005438 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003061 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003583 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004286 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004680 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003328 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004512 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004626 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003205 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007482 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003205 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003583 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003328 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004512 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004626 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003624 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003130 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009530 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005438 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008769 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003677 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008922 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003911 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007482 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004286 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004680 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003061 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004371 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004371 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007639 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003691 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004801 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004801 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004822 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011647 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004800 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003442 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004097 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011647 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004097 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003635 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003958 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003158 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003188 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003517 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003561 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005037 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005064 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004289 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003215 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006822 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004219 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012097 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003296 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013344 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003654 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012097 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003215 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007990 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004219 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004355 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003676 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007639 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011647 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003517 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003561 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004801 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004822 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004097 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003691 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011647 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004800 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003442 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004097 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003958 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003158 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003635 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003188 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004801 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003215 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012097 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005037 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006822 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005064 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004289 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003215 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007990 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004219 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013344 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012097 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003296 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004219 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003654 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004355 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003676 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009530 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008769 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003677 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008922 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003911 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003624 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.003045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3172 %
Double Excitation Contribution (+/-): 0.0890 % / 0.5938 %
||T1||/||T2|| : 12.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.697246 |
| 7 3 | 1 1 | 37 | | 0.697246 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.019701 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.019701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8286 %
Double Excitation Contribution (+/-): 0.1917 % / 0.9797 %
||T1||/||T2|| : 9.1853
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 | | 0.942256 |
| 5 1 | 2 2 | 16 | | -0.274573 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034329 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021646
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2018778513 5.4933757760
2 0.4071178521 11.0782402926
3 0.6181085521 16.8195892954
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.945266149949958
@@ 6 2 -108.740026149166866
@@ 6 3 -108.529035449152872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5014 %
Double Excitation Contribution : 5.4986 %
||T1||/||T2|| : 4.1457
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 | | 0.963700 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063577 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123293 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.071746 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8910 %
Double Excitation Contribution : 4.1090 %
||T1||/||T2|| : 4.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.942483 |
| 5 2 | 2 1 | 18 | | -0.225002 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.041805 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062848 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.040658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.9227 %
Double Excitation Contribution : 47.0773 %
||T1||/||T2|| : 1.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.694367 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.501730 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181739 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.338316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.145496
Printed all double excitations greater than 0.137226
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1579986965 4.2993632343
2 0.3583530925 9.7512836831
3 0.6248241868 17.0023310094
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.989145304810890
@@ 6 2 -108.788790908769315
@@ 6 3 -108.522319814527336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7826 %
Double Excitation Contribution (+/-): 0.1797 % / 1.0378 %
||T1||/||T2|| : 9.0078
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 | | 0.982230 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029385 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042819 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0715 %
Double Excitation Contribution (+/-): 0.1199 % / 0.8086 %
||T1||/||T2|| : 10.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.948653 |
| 5 2 | 2 1 | 18 | | -0.248225 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.019392 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
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 : 17.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7219 %
Double Excitation Contribution (+/-): 1.1290 % / 20.1491 %
||T1||/||T2|| : 1.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.863042 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.180459 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.122473 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.094858 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.341736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.177451
Printed all double excitations greater than 0.092256
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2018778513 5.4933757760
2 0.4071178521 11.0782402926
3 0.6181085521 16.8195892954
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.945266149949958
@@ 7 2 -108.740026149166880
@@ 7 3 -108.529035449152872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5014 %
Double Excitation Contribution : 5.4986 %
||T1||/||T2|| : 4.1457
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 | | 0.963700 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063577 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.071746 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123293 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194424
Printed all double excitations greater than 0.046898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8910 %
Double Excitation Contribution : 4.1090 %
||T1||/||T2|| : 4.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.942483 |
| 5 3 | 2 1 | 21 | | -0.225002 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.041805 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062848 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.040658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.9227 %
Double Excitation Contribution : 47.0773 %
||T1||/||T2|| : 1.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.694367 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181739 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.501730 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.338316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.145496
Printed all double excitations greater than 0.137226
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1579986965 4.2993632343
2 0.3583530925 9.7512836831
3 0.6248241868 17.0023310094
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.989145304810890
@@ 7 2 -108.788790908769315
@@ 7 3 -108.522319814527336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7826 %
Double Excitation Contribution (+/-): 0.1797 % / 1.0378 %
||T1||/||T2|| : 9.0078
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 | | 0.982230 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042819 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026966 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0715 %
Double Excitation Contribution (+/-): 0.1199 % / 0.8086 %
||T1||/||T2|| : 10.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.948653 |
| 5 3 | 2 1 | 21 | | -0.248225 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.019392 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
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 : 17.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7219 %
Double Excitation Contribution (+/-): 1.1290 % / 20.1491 %
||T1||/||T2|| : 1.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.863042 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.094858 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.122473 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.180459 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.341736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.177451
Printed all double excitations greater than 0.092256
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1794347152 4.8826669772
2 0.2019749151 5.4960170159
3 0.8237855350 22.4163446987
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.967709286033283
@@ 8 2 -108.945169086167766
@@ 8 3 -108.323358466310339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8109 %
Double Excitation Contribution : 3.1891 %
||T1||/||T2|| : 5.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.689972 |
| 7 2 | 1 1 | 7 | | 0.689972 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.037768 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.037768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3211 %
Double Excitation Contribution : 4.6789 %
||T1||/||T2|| : 4.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685244 |
| 7 2 | 1 1 | 7 | | 0.685244 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059280 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1391 %
Double Excitation Contribution : 19.8609 %
||T1||/||T2|| : 2.0087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.626677 |
| 7 2 | 2 1 | 8 | | 0.626695 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.116299 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.130266 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.130268 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.116296 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.089425 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.089427 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119104 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.150359 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.150356 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.179041
Printed all double excitations greater than 0.089131
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1267409460 3.4487965765
2 0.1652834008 4.4975901235
3 0.7342843938 19.9808947593
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.020403055290728
@@ 8 2 -108.981860600452620
@@ 8 3 -108.412859607470409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3171 %
Double Excitation Contribution (+/-): 0.0890 % / 0.5938 %
||T1||/||T2|| : 12.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697245 |
| 7 2 | 1 1 | 7 | | 0.697245 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005752 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005752 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006713 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005945 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006713 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005945 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007140 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004406 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007140 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004406 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009884 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007078 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016134 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008763 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004043 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004202 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007050 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007050 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004202 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016134 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008763 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004043 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009884 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007078 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.004098 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.004098 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007305 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011859 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003791 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003486 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004156 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004163 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003667 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004879 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003495 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003933 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003536 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004188 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.004040 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004119 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004158 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006732 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005538 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013833 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003714 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003568 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012020 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003318 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003341 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005249 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003353 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004023 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004232 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004198 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003655 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007305 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003667 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004188 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004156 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004879 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003495 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011859 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004163 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003536 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003933 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003791 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003486 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.004040 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006732 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004119 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004158 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003568 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003318 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003341 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005538 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004023 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013833 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005249 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003353 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012020 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004232 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003714 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004198 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003655 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005488 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006267 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006549 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003634 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005405 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.010642 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006382 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004820 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008782 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006925 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004196 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005085 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004180 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004284 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005488 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006267 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.010642 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006382 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004820 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003634 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006549 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006925 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004196 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005085 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004180 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004284 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008782 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8959 %
Double Excitation Contribution (+/-): 0.1054 % / 0.9987 %
||T1||/||T2|| : 9.4644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.697245 |
| 7 2 | 1 1 | 7 | | -0.697245 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021294 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.021294 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029484 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3673 %
Double Excitation Contribution (+/-): 0.6638 % / 95.9689 %
||T1||/||T2|| : 0.1867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.062942 |
| 6 3 | 2 1 | 16 | | -0.046975 |
| 7 2 | 2 1 | 8 | | -0.046978 |
| 8 1 | 1 2 | 4 | | -0.154597 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.672500 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.672497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.036701
Printed all double excitations greater than 0.196604
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.1471440012804806
Iter. 1: Coupled cluster CC3 energy : -109.2086876513945839
Iter. 2: Coupled cluster CC3 energy : -109.1912722155287980
Iter. 3: Coupled cluster CC3 energy : -109.1932641217715201
Iter. 4: Coupled cluster CC3 energy : -109.1940981998883302
Iter. 5: Coupled cluster CC3 energy : -109.1944816781480228
Iter. 6: Coupled cluster CC3 energy : -109.1947211043127623
Iter. 7: Coupled cluster CC3 energy : -109.1948060991151976
Iter. 8: Coupled cluster CC3 energy : -109.1948153860068942
Iter. 9: Coupled cluster CC3 energy : -109.1948179523767948
Iter. 10: Coupled cluster CC3 energy : -109.1948172537321113
Iter. 11: Coupled cluster CC3 energy : -109.1948181133786733
Iter. 12: Coupled cluster CC3 energy : -109.1948182256836475
Iter. 13: Coupled cluster CC3 energy : -109.1948184679938691
Iter. 14: Coupled cluster CC3 energy : -109.1948185588393443
Iter. 15: Coupled cluster CC3 energy : -109.1948185880731614
Iter. 16: Coupled cluster CC3 energy : -109.1948185934862039
CC3 energy converged to within 0.10D-07 is -109.194818593486
Final 2-norm of the CC vector function: 2.58389602D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.1471440013
Total CC3 energy: -109.1948185935
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
3 3.85578311D-01 1.41024999D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.24080229
2 0.31206225
3 0.38557831
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00141025
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.452175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2408022867 6.5525635424
2 0.3120622542 8.4916458978
3 0.3717551541 10.1159723290
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.954016306773269
@@ 1 2 -108.882756339238156
@@ 1 3 -108.823063439432005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6894 %
Double Excitation Contribution : 99.3106 %
||T1||/||T2|| : 0.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.016951 |
| 2 2 | 1 1 | 27 | | -0.051310 |
| 2 2 | 2 1 | 28 | | 0.020218 |
| 3 3 | 1 1 | 34 | | -0.051310 |
| 3 3 | 2 1 | 35 | | 0.020218 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389211 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389211 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.755254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.016605
Printed all double excitations greater than 0.199309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution : 99.9755 %
||T1||/||T2|| : 0.0156
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 | 31 | | -0.011063 |
| 3 3 | 5 1 | 38 | | -0.011063 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282531 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565077 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282531 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282537 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565086 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.003129
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3627 %
Double Excitation Contribution : 99.6373 %
||T1||/||T2|| : 0.0603
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 | 27 | | -0.036599 |
| 2 2 | 2 1 | 28 | | 0.016510 |
| 3 3 | 1 1 | 34 | | 0.036607 |
| 3 3 | 2 1 | 35 | | -0.016513 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.281466 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281527 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.587925 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.587819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.012045
Printed all double excitations greater than 0.199637
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= 0.371755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243449 6.624578
2 0.314440 8.556334
3 0.375041 10.205397
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= 0.375041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243346 6.621786
2 0.314345 8.553769
3 0.374913 10.201905
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= 0.374913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243350 6.621895
2 0.314349 8.553869
3 0.374918 10.202040
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.819900520248183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6219 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 | 27 | | -0.051771 |
| 2 2 | 2 1 | 28 | | 0.020356 |
| 3 3 | 1 1 | 34 | | -0.051771 |
| 3 3 | 2 1 | 35 | | 0.020356 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389355 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389355 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.755058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.016749
Printed all double excitations greater than 0.199297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution : 99.9755 %
||T1||/||T2|| : 0.0157
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 | 31 | | -0.011075 |
| 3 3 | 5 1 | 38 | | -0.011075 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282528 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565052 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282528 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282528 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565051 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003133
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3677 %
Double Excitation Contribution : 99.6323 %
||T1||/||T2|| : 0.0608
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 | 27 | | -0.037038 |
| 2 2 | 2 1 | 28 | | 0.016453 |
| 3 3 | 1 1 | 34 | | 0.037035 |
| 3 3 | 2 1 | 35 | | -0.016452 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.278132 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.278112 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.591799 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.591836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.012128
Printed all double excitations greater than 0.199632
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= 0.314349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245238 6.673261
2 0.316057 8.600346
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= 0.316057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245187 6.671867
2 0.316010 8.599064
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.878808783794383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7094 %
Double Excitation Contribution : 99.2906 %
||T1||/||T2|| : 0.0845
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 | 27 | | -0.052076 |
| 2 2 | 2 1 | 28 | | 0.020455 |
| 3 3 | 1 1 | 34 | | -0.052076 |
| 3 3 | 2 1 | 35 | | 0.020455 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389466 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389466 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.754930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.016845
Printed all double excitations greater than 0.199289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0246 %
Double Excitation Contribution : 99.9754 %
||T1||/||T2|| : 0.0157
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 | 31 | | -0.011082 |
| 3 3 | 5 1 | 38 | | -0.011082 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282519 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565037 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282519 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282520 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565037 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003134
Printed all double excitations greater than 0.199975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247306 6.729525
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247245 6.727873
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.947573807010500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7187 %
Double Excitation Contribution : 99.2813 %
||T1||/||T2|| : 0.0851
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 | 27 | | -0.052424 |
| 2 2 | 2 1 | 28 | | 0.020567 |
| 3 3 | 1 1 | 34 | | -0.052424 |
| 3 3 | 2 1 | 35 | | 0.020567 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389596 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389596 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.754776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.016955
Printed all double excitations greater than 0.199280
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.602398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4083538197 11.1118726827
2 0.4740720090 12.9001555795
3 0.5833640422 15.8741430867
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.786464773741486
@@ 1 2 -108.720746584508120
@@ 1 3 -108.611454551282051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6865 %
Double Excitation Contribution (+/-): 78.4641 % / 18.8494 %
||T1||/||T2|| : 0.1662
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 | 27 | | 0.040770 |
| 3 3 | 1 1 | 34 | | 0.040770 |
| 5 5 | 1 1 | 41 | | 0.139212 |
| 5 5 | 2 1 | 42 | | -0.037361 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221823 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.272069 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221823 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.272069 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.032781
Printed all double excitations greater than 0.197295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5793 %
Double Excitation Contribution (+/-): 1.0472 % / 85.3734 %
||T1||/||T2|| : 0.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.349143 |
| 5 5 | 2 1 | 42 | | -0.077102 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.617542 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.617542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.073700
Printed all double excitations greater than 0.185925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0340 %
Double Excitation Contribution (+/-): 1.2814 % / 5.6845 %
||T1||/||T2|| : 3.6545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.803071 |
| 5 5 | 1 1 | 41 | | 0.457217 |
| 5 5 | 2 1 | 42 | | -0.213788 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.128154 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.128154 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.082172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.192908
Printed all double excitations greater than 0.052786
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= 0.583364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409317 11.138086
2 0.474864 12.921711
3 0.583649 15.881894
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= 0.583649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409304 11.137716
2 0.474853 12.921418
3 0.583647 15.881850
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.611171312376655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7177 %
Double Excitation Contribution (+/-): 78.4423 % / 18.8400 %
||T1||/||T2|| : 0.1671
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 | 27 | | 0.041826 |
| 3 3 | 1 1 | 34 | | 0.041826 |
| 5 5 | 1 1 | 41 | | 0.139569 |
| 5 5 | 2 1 | 42 | | -0.037444 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221757 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.272007 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221757 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.272007 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.032971
Printed all double excitations greater than 0.197264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6638 %
Double Excitation Contribution (+/-): 1.0426 % / 85.2936 %
||T1||/||T2|| : 0.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.350284 |
| 5 5 | 2 1 | 42 | | -0.077425 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.617183 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.617183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.073929
Printed all double excitations greater than 0.185835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1172 %
Double Excitation Contribution (+/-): 1.2561 % / 5.6266 %
||T1||/||T2|| : 3.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.802789 |
| 5 5 | 1 1 | 41 | | 0.458597 |
| 5 5 | 2 1 | 42 | | -0.213922 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.127080 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.127080 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.081483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192995
Printed all double excitations greater than 0.052470
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= 0.474853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414496 11.279021
2 0.479147 13.038257
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= 0.479147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414301 11.273692
2 0.478989 13.033942
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= 0.478989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414307 11.273878
2 0.478994 13.034089
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.715824639124563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8912 %
Double Excitation Contribution (+/-): 78.3247 % / 18.7841 %
||T1||/||T2|| : 0.1725
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 | 27 | | 0.047328 |
| 3 3 | 1 1 | 34 | | 0.047328 |
| 5 5 | 1 1 | 41 | | 0.141533 |
| 5 5 | 2 1 | 42 | | -0.037847 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221422 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.271646 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221422 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.271646 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.034007
Printed all double excitations greater than 0.197088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1743 %
Double Excitation Contribution (+/-): 1.0186 % / 84.8071 %
||T1||/||T2|| : 0.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.357070 |
| 5 5 | 2 1 | 42 | | -0.079215 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.615092 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.615092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.075297
Printed all double excitations greater than 0.185284
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417180 11.352056
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417056 11.348674
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417061 11.348811
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 -108.777757432224263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9926 %
Double Excitation Contribution (+/-): 78.2499 % / 18.7575 %
||T1||/||T2|| : 0.1756
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 | 27 | | 0.050301 |
| 3 3 | 1 1 | 34 | | 0.050301 |
| 5 5 | 1 1 | 41 | | 0.142666 |
| 5 5 | 2 1 | 42 | | -0.038084 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221236 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.271445 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221236 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.271445 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.034599
Printed all double excitations greater than 0.196985
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3073750535 8.3641006775
2 0.3664995001 9.9729587093
3 0.4122924105 11.2190471894
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.887443539980325
@@ 2 2 -108.828319093411693
@@ 2 3 -108.782526182968624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0027 %
Double Excitation Contribution : 87.9973 %
||T1||/||T2|| : 0.3693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.333431 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.684715 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211829 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.558732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.069290
Printed all double excitations greater than 0.187614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0415 %
Double Excitation Contribution : 99.9585 %
||T1||/||T2|| : 0.0204
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 | 17 | | -0.011093 |
| 1 2 | 8 1 | 22 | | -0.005597 |
| 2 1 | 5 2 | 12 | | -0.009680 |
| 4 3 | 1 1 | 28 | | -0.011093 |
| 4 3 | 2 1 | 29 | | -0.005598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490367 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490378 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490374 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.004077
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0641 %
Double Excitation Contribution : 96.9359 %
||T1||/||T2|| : 0.1778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.039488 |
| 6 5 | 1 1 | 31 | | 0.163902 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.399261 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.822110 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.265348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.035009
Printed all double excitations greater than 0.196912
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= 0.412292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312417 8.501297
2 0.371547 10.110300
3 0.417306 11.355472
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= 0.417306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312208 8.495599
2 0.371330 10.104416
3 0.417091 11.349612
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= 0.417091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312217 8.495861
2 0.371340 10.104670
3 0.417100 11.349858
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 -108.777718964645018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6205 %
Double Excitation Contribution : 87.3795 %
||T1||/||T2|| : 0.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.342130 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.683120 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210743 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.555830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.071051
Printed all double excitations greater than 0.186954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0421 %
Double Excitation Contribution : 99.9579 %
||T1||/||T2|| : 0.0205
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 | 17 | | -0.011195 |
| 1 2 | 8 1 | 22 | | -0.005635 |
| 2 1 | 5 2 | 12 | | -0.009693 |
| 4 3 | 1 1 | 28 | | -0.011195 |
| 4 3 | 2 1 | 29 | | -0.005635 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490181 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490181 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490181 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.004104
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4011 %
Double Excitation Contribution : 96.5989 %
||T1||/||T2|| : 0.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.039838 |
| 6 5 | 1 1 | 31 | | 0.173372 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.392518 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.821204 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.270532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.036884
Printed all double excitations greater than 0.196569
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= 0.371340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314131 8.547950
2 0.373277 10.157396
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= 0.373277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314054 8.545848
2 0.373197 10.155196
Converged root to diff. 0.000081 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.821622005188885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8648 %
Double Excitation Contribution : 87.1352 %
||T1||/||T2|| : 0.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.345512 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.682442 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210331 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.554698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.071735
Printed all double excitations greater than 0.186692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0424 %
Double Excitation Contribution : 99.9576 %
||T1||/||T2|| : 0.0206
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 | 17 | | -0.011243 |
| 1 2 | 8 1 | 22 | | -0.005648 |
| 2 1 | 5 2 | 12 | | -0.009699 |
| 4 3 | 1 1 | 28 | | -0.011243 |
| 4 3 | 2 1 | 29 | | -0.005648 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490109 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490109 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490109 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.004116
Printed all double excitations greater than 0.199958
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316428 8.610433
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316336 8.607937
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.878482710865654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1715 %
Double Excitation Contribution : 86.8285 %
||T1||/||T2|| : 0.3895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.349712 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.681682 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209829 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.553180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.072585
Printed all double excitations greater than 0.186364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.445671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2864152457 7.7937552953
2 0.3170630838 8.6277253925
3 0.3843269595 10.4580685576
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.908403347751090
@@ 2 2 -108.877755509670891
@@ 2 3 -108.810491633971466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2293 %
Double Excitation Contribution (+/-): 8.7996 % / 87.9711 %
||T1||/||T2|| : 0.1827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.105537 |
| 2 1 | 2 2 | 9 | | -0.046488 |
| 6 5 | 1 1 | 31 | | -0.132499 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610575 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.285992 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.035940
Printed all double excitations greater than 0.196744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3111 %
Double Excitation Contribution (+/-): 22.1131 % / 40.5758 %
||T1||/||T2|| : 0.7715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.602945 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.190388 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.460487 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.505512 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.298380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.122166
Printed all double excitations greater than 0.158353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6810 %
Double Excitation Contribution (+/-): 4.6709 % / 47.6480 %
||T1||/||T2|| : 0.9546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.676918 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.348213 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.207846 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.154149 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.546861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.138103
Printed all double excitations greater than 0.144664
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= 0.384327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289203 7.869622
2 0.319975 8.706969
3 0.343974 9.360002
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= 0.343974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290955 7.917299
2 0.321785 8.756223
3 0.345727 9.407697
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= 0.345727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290880 7.915255
2 0.321735 8.754853
3 0.345652 9.405661
Converged root to diff. 0.000075 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.849166891365186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1676 %
Double Excitation Contribution (+/-): 8.7433 % / 88.0891 %
||T1||/||T2|| : 0.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.107071 |
| 2 1 | 2 2 | 9 | | -0.046584 |
| 6 5 | 1 1 | 31 | | -0.128722 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610552 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.285078 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.035596
Printed all double excitations greater than 0.196807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0035 %
Double Excitation Contribution (+/-): 21.0022 % / 38.9943 %
||T1||/||T2|| : 0.8166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.624297 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193085 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.448636 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.495822 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.286951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.126497
Printed all double excitations greater than 0.154915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2392 %
Double Excitation Contribution (+/-): 0.1526 % / 99.6082 %
||T1||/||T2|| : 0.0490
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 | 17 | | 0.029445 |
| 1 2 | 8 1 | 22 | | 0.010201 |
| 2 1 | 5 2 | 12 | | -0.018784 |
| 4 3 | 1 1 | 28 | | 0.029445 |
| 4 3 | 2 1 | 29 | | 0.010201 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490553 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490552 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.490546 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.490551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.009781
Printed all double excitations greater than 0.199761
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= 0.321735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291896 7.942894
2 0.322748 8.782429
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= 0.322748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291853 7.941735
2 0.322720 8.781662
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.872098445403338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1534 %
Double Excitation Contribution (+/-): 8.7360 % / 88.1106 %
||T1||/||T2|| : 0.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.107403 |
| 2 1 | 2 2 | 9 | | -0.046607 |
| 6 5 | 1 1 | 31 | | -0.127852 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610600 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.284961 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.035516
Printed all double excitations greater than 0.196821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5822 %
Double Excitation Contribution (+/-): 20.7647 % / 38.6531 %
||T1||/||T2|| : 0.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.628791 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193694 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.446062 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.493666 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.284475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.127408
Printed all double excitations greater than 0.154166
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293131 7.976497
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293079 7.975072
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.901740069480397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1355 %
Double Excitation Contribution (+/-): 8.7332 % / 88.1313 %
||T1||/||T2|| : 0.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.107816 |
| 2 1 | 2 2 | 9 | | -0.046634 |
| 6 5 | 1 1 | 31 | | -0.126750 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610679 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.284920 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.035415
Printed all double excitations greater than 0.196840
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.497921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086014796 8.3974734278
2 0.3677229636 10.0062508441
3 0.4135081121 11.2521281132
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.886217113934421
@@ 3 2 -108.827095629930795
@@ 3 3 -108.781310481353017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1562 %
Double Excitation Contribution : 87.8438 %
||T1||/||T2|| : 0.3720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.335614 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211534 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.684316 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.069731
Printed all double excitations greater than 0.187450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0417 %
Double Excitation Contribution : 99.9583 %
||T1||/||T2|| : 0.0204
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 | 20 | | -0.011120 |
| 1 3 | 8 1 | 25 | | -0.005607 |
| 3 1 | 5 2 | 12 | | 0.009684 |
| 4 2 | 1 1 | 15 | | 0.011120 |
| 4 2 | 2 1 | 16 | | 0.005607 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490324 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490324 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490324 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.004084
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1465 %
Double Excitation Contribution : 96.8535 %
||T1||/||T2|| : 0.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.039627 |
| 7 5 | 1 1 | 31 | | 0.166237 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.397584 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.266632 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.821902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.035477
Printed all double excitations greater than 0.196828
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= 0.413508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312365 8.499886
2 0.371494 10.108875
3 0.417254 11.354056
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= 0.417254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312208 8.495610
2 0.371333 10.104477
3 0.417095 11.349723
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= 0.417095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312215 8.495804
2 0.371340 10.104665
3 0.417101 11.349905
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.777717248367736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6225 %
Double Excitation Contribution : 87.3775 %
||T1||/||T2|| : 0.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.342158 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210729 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.683101 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.555833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.071056
Printed all double excitations greater than 0.186952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0421 %
Double Excitation Contribution : 99.9579 %
||T1||/||T2|| : 0.0205
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 | 20 | | -0.011196 |
| 1 3 | 8 1 | 25 | | -0.005635 |
| 3 1 | 5 2 | 12 | | 0.009693 |
| 4 2 | 1 1 | 15 | | 0.011196 |
| 4 2 | 2 1 | 16 | | 0.005635 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490182 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490182 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490182 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.004104
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4031 %
Double Excitation Contribution : 96.5969 %
||T1||/||T2|| : 0.1877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.039860 |
| 7 5 | 1 1 | 31 | | 0.173421 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.392446 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.270555 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.821206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.036895
Printed all double excitations greater than 0.196567
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= 0.371340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314131 8.547953
2 0.373277 10.157396
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= 0.373277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314054 8.545850
2 0.373197 10.155196
Converged root to diff. 0.000081 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.821622003690294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8648 %
Double Excitation Contribution : 87.1352 %
||T1||/||T2|| : 0.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.345513 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210332 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.682442 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.554698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.071735
Printed all double excitations greater than 0.186692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0424 %
Double Excitation Contribution : 99.9576 %
||T1||/||T2|| : 0.0206
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 | 20 | | -0.011243 |
| 1 3 | 8 1 | 25 | | -0.005648 |
| 3 1 | 5 2 | 12 | | 0.009699 |
| 4 2 | 1 1 | 15 | | 0.011243 |
| 4 2 | 2 1 | 16 | | 0.005648 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490109 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490109 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490109 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.004116
Printed all double excitations greater than 0.199958
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316428 8.610433
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316336 8.607937
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.878482711417689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1715 %
Double Excitation Contribution : 86.8285 %
||T1||/||T2|| : 0.3895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.349712 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209829 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.681682 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.553180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.072585
Printed all double excitations greater than 0.186364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.445671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2864152425 7.7937552068
2 0.3170630827 8.6277253613
3 0.3843270504 10.4580710297
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.908403351001525
@@ 3 2 -108.877755510816073
@@ 3 3 -108.810491543124243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2293 %
Double Excitation Contribution (+/-): 8.7996 % / 87.9711 %
||T1||/||T2|| : 0.1827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.105537 |
| 3 1 | 2 2 | 9 | | 0.046488 |
| 7 5 | 1 1 | 31 | | 0.132499 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610561 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285992 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.035940
Printed all double excitations greater than 0.196744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3111 %
Double Excitation Contribution (+/-): 22.1131 % / 40.5758 %
||T1||/||T2|| : 0.7715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.602945 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.505535 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.190365 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.460487 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.298357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.122166
Printed all double excitations greater than 0.158353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6810 %
Double Excitation Contribution (+/-): 4.6709 % / 47.6481 %
||T1||/||T2|| : 0.9546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.676917 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.153975 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.348038 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.207845 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.547035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.138103
Printed all double excitations greater than 0.144664
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= 0.384327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289203 7.869619
2 0.319975 8.706971
3 0.386591 10.519687
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= 0.386591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289103 7.866897
2 0.319881 8.704401
3 0.386530 10.518029
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.808288128643397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1907 %
Double Excitation Contribution (+/-): 8.7687 % / 88.0406 %
||T1||/||T2|| : 0.1815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.106473 |
| 3 1 | 2 2 | 9 | | 0.046542 |
| 7 5 | 1 1 | 31 | | 0.130173 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610575 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285495 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.035725
Printed all double excitations greater than 0.196783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8998 %
Double Excitation Contribution (+/-): 21.4591 % / 39.6412 %
||T1||/||T2|| : 0.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.615633 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.499899 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.191957 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.453545 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.291545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.124739
Printed all double excitations greater than 0.156333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.7082 %
Double Excitation Contribution (+/-): 5.3087 % / 38.9831 %
||T1||/||T2|| : 1.1215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.733056 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.148946 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.319195 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222439 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.486325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.149276
Printed all double excitations greater than 0.133104
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= 0.319881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291973 7.944983
2 0.322829 8.784616
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= 0.322829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291850 7.941637
2 0.322705 8.781242
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= 0.322705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291855 7.941779
2 0.322708 8.781336
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.872110422039555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1513 %
Double Excitation Contribution (+/-): 8.7419 % / 88.1068 %
||T1||/||T2|| : 0.1804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.107386 |
| 3 1 | 2 2 | 9 | | 0.046600 |
| 7 5 | 1 1 | 31 | | 0.127786 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610639 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285061 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.035504
Printed all double excitations greater than 0.196824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5647 %
Double Excitation Contribution (+/-): 20.7697 % / 38.6656 %
||T1||/||T2|| : 0.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.628655 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.493751 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.193795 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.446116 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.284478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.127381
Printed all double excitations greater than 0.154189
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293131 7.976497
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293079 7.975074
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.901740009287451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1337 %
Double Excitation Contribution (+/-): 8.7365 % / 88.1298 %
||T1||/||T2|| : 0.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.107820 |
| 3 1 | 2 2 | 9 | | 0.046632 |
| 7 5 | 1 1 | 31 | | 0.126675 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610704 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.284977 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.035404
Printed all double excitations greater than 0.196841
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.454230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3120009011 8.4899763936
2 0.3716685903 10.1136168089
3 0.3849132061 10.4740211393
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.882817692387988
@@ 4 2 -108.823150003207076
@@ 4 3 -108.809905387363159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0185 %
Double Excitation Contribution : 99.9815 %
||T1||/||T2|| : 0.0136
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 | 18 | | -0.009630 |
| 3 2 | 5 1 | 11 | | 0.009630 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491895 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491895 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491895 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.002724
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1883 %
Double Excitation Contribution : 99.8117 %
||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 | 14 | | 0.026371 |
| 2 3 | 2 1 | 15 | | -0.011899 |
| 3 2 | 1 1 | 7 | | 0.026371 |
| 3 2 | 2 1 | 8 | | -0.011899 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.261339 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.220745 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.626629 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.220745 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.626629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.008679
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6894 %
Double Excitation Contribution : 98.3106 %
||T1||/||T2|| : 0.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.084168 |
| 2 3 | 2 1 | 15 | | -0.033948 |
| 3 2 | 1 1 | 7 | | 0.084168 |
| 3 2 | 2 1 | 8 | | -0.033948 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.238761 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.642075 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.642075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.025995
Printed all double excitations greater than 0.198303
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= 0.384913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314060 8.546014
2 0.374520 10.191208
3 0.387084 10.533104
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= 0.387084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313997 8.544292
2 0.374434 10.188863
3 0.387018 10.531304
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.807800293159204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
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 | 18 | | -0.009640 |
| 3 2 | 5 1 | 11 | | 0.009640 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491881 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491881 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491881 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.002727
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1909 %
Double Excitation Contribution : 99.8091 %
||T1||/||T2|| : 0.0437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.026662 |
| 2 3 | 2 1 | 15 | | -0.011874 |
| 3 2 | 1 1 | 7 | | 0.026662 |
| 3 2 | 2 1 | 8 | | -0.011874 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.252487 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.225187 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.626969 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.225187 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.626969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008737
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7531 %
Double Excitation Contribution : 98.2469 %
||T1||/||T2|| : 0.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.085854 |
| 2 3 | 2 1 | 15 | | -0.034363 |
| 3 2 | 1 1 | 7 | | 0.085854 |
| 3 2 | 2 1 | 8 | | -0.034363 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.236983 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.640990 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.640990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.026481
Printed all double excitations greater than 0.198239
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= 0.374434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314363 8.554252
2 0.374934 10.202467
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= 0.374934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314349 8.553859
2 0.374914 10.201933
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.819904433607832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
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 | 18 | | -0.009639 |
| 3 2 | 5 1 | 11 | | 0.009639 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491879 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491879 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491879 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.002726
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1923 %
Double Excitation Contribution : 99.8077 %
||T1||/||T2|| : 0.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.026794 |
| 2 3 | 2 1 | 15 | | -0.011897 |
| 3 2 | 1 1 | 7 | | 0.026794 |
| 3 2 | 2 1 | 8 | | -0.011897 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.251381 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.225303 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.627146 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.225303 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.627146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.008772
Printed all double excitations greater than 0.199808
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316057 8.600354
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316010 8.599063
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.878808816131155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0136
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 | 18 | | -0.009647 |
| 3 2 | 5 1 | 11 | | 0.009647 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491868 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491868 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491868 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.002729
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.473283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427251929 6.6048884815
2 0.2949264856 8.0253579137
3 0.3952250893 10.7546217554
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.952093400583848
@@ 4 2 -108.899892107872006
@@ 4 3 -108.799593504146202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2082 %
Double Excitation Contribution (+/-): 0.0632 % / 99.7286 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.029449 |
| 2 3 | 5 1 | 18 | | 0.009451 |
| 3 2 | 1 1 | 7 | | 0.029449 |
| 3 2 | 5 1 | 11 | | 0.009451 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486458 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489808 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486458 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.009127
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6014 %
Double Excitation Contribution (+/-): 0.1927 % / 99.2059 %
||T1||/||T2|| : 0.0778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.052337 |
| 3 2 | 1 1 | 7 | | 0.052337 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.467892 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.500512 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.467892 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.500512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.015510
Printed all double excitations greater than 0.199398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8341 %
Double Excitation Contribution (+/-): 6.3602 % / 90.8057 %
||T1||/||T2|| : 0.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.106956 |
| 2 3 | 2 1 | 15 | | -0.048872 |
| 3 2 | 1 1 | 7 | | -0.106956 |
| 3 2 | 2 1 | 8 | | 0.048872 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.579807 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.394674 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.300231 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.394674 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.300231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.033670
Printed all double excitations greater than 0.197145
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= 0.395225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245261 6.673899
2 0.297896 8.106154
3 0.398505 10.843877
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= 0.398505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245157 6.671060
2 0.297776 8.102903
3 0.398373 10.840291
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= 0.398373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245161 6.671174
2 0.297781 8.103035
3 0.398378 10.840426
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.796440249776680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2082 %
Double Excitation Contribution (+/-): 0.0631 % / 99.7287 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.029440 |
| 2 3 | 5 1 | 18 | | 0.009454 |
| 3 2 | 1 1 | 7 | | 0.029440 |
| 3 2 | 5 1 | 11 | | 0.009454 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486542 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489703 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486542 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.009126
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6070 %
Double Excitation Contribution (+/-): 0.1890 % / 99.2039 %
||T1||/||T2|| : 0.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.052569 |
| 3 2 | 1 1 | 7 | | 0.052569 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.469331 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.499568 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469331 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.499568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.015582
Printed all double excitations greater than 0.199392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0420 %
Double Excitation Contribution (+/-): 6.4939 % / 90.4640 %
||T1||/||T2|| : 0.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.111147 |
| 2 3 | 2 1 | 15 | | -0.050000 |
| 3 2 | 1 1 | 7 | | -0.111147 |
| 3 2 | 2 1 | 8 | | 0.050000 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.566303 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.396138 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.307734 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.396138 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.307734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.034883
Printed all double excitations greater than 0.196934
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= 0.297781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248232 6.754733
2 0.301340 8.199884
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= 0.301340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248128 6.751900
2 0.301219 8.196587
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= 0.301219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248131 6.751998
2 0.301223 8.196698
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.893595471096830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2087 %
Double Excitation Contribution (+/-): 0.0631 % / 99.7283 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.029468 |
| 2 3 | 5 1 | 18 | | 0.009473 |
| 3 2 | 1 1 | 7 | | 0.029468 |
| 3 2 | 5 1 | 11 | | 0.009473 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486728 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489488 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486728 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.009136
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6139 %
Double Excitation Contribution (+/-): 0.1849 % / 99.2012 %
||T1||/||T2|| : 0.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.052851 |
| 3 2 | 1 1 | 7 | | 0.052851 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.471064 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.498373 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.471064 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.498373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.015670
Printed all double excitations greater than 0.199385
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249671 6.793904
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249627 6.792704
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.945191307391937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2088 %
Double Excitation Contribution (+/-): 0.0631 % / 99.7282 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.029473 |
| 2 3 | 5 1 | 18 | | 0.009479 |
| 3 2 | 1 1 | 7 | | 0.029473 |
| 3 2 | 5 1 | 11 | | 0.009479 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486786 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489416 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486786 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.009138
Printed all double excitations greater than 0.199791
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.587779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1655969108 4.5061211643
2 0.2257748804 6.1436470161
3 0.5032051905 13.6929097743
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.029221682665536
@@ 5 2 -108.969043713065204
@@ 5 3 -108.691613403015609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0830 %
Double Excitation Contribution : 3.9170 %
||T1||/||T2|| : 4.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.690451 |
| 7 3 | 1 1 | 37 | | -0.690451 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047668 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069224 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.047668 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5896 %
Double Excitation Contribution : 3.4104 %
||T1||/||T2|| : 5.3219
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 | | 0.354747 |
| 6 2 | 1 1 | 29 | | -0.631480 |
| 7 3 | 1 1 | 37 | | -0.631480 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039449 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039449 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061253 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196560
Printed all double excitations greater than 0.036934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0063 %
Double Excitation Contribution : 7.9937 %
||T1||/||T2|| : 3.3926
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 | | 0.874579 |
| 6 2 | 1 1 | 29 | | 0.208605 |
| 7 3 | 1 1 | 37 | | 0.208605 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.091129 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067973 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084254 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084254 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077044 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.191840
Printed all double excitations greater than 0.056546
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= 0.503205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169866 4.622295
2 0.238594 6.492464
3 0.508241 13.829936
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= 0.508241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169632 4.615922
2 0.237905 6.473725
3 0.507957 13.822212
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= 0.507957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169645 4.616271
2 0.237941 6.474691
3 0.507972 13.822608
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.686847070067557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0436 %
Double Excitation Contribution : 3.9564 %
||T1||/||T2|| : 4.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.690210 |
| 7 3 | 1 1 | 37 | | -0.690210 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047432 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.068930 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.047432 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.068930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5164 %
Double Excitation Contribution : 3.4836 %
||T1||/||T2|| : 5.2636
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 | | 0.377935 |
| 6 2 | 1 1 | 29 | | -0.623850 |
| 7 3 | 1 1 | 37 | | -0.623850 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.040168 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.040168 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061053 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0318 %
Double Excitation Contribution : 7.9682 %
||T1||/||T2|| : 3.3985
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 | | 0.867235 |
| 6 2 | 1 1 | 29 | | 0.219549 |
| 7 3 | 1 1 | 37 | | 0.219549 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.090477 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067723 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084369 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084369 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077346 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056456
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= 0.237941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180123 4.901397
2 0.265726 7.230782
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= 0.265726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179218 4.876779
2 0.263531 7.171047
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= 0.263531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179291 4.878756
2 0.263712 7.175955
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= 0.263712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179285 4.878601
2 0.263699 7.175604
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.931119972314718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9506 %
Double Excitation Contribution : 4.0494 %
||T1||/||T2|| : 4.8678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.689633 |
| 7 3 | 1 1 | 37 | | -0.689633 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.043117 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043117 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046788 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.068114 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.046788 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.068114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195909
Printed all double excitations greater than 0.040246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3240 %
Double Excitation Contribution : 3.6760 %
||T1||/||T2|| : 5.1189
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 | | 0.431615 |
| 6 2 | 1 1 | 29 | | -0.604105 |
| 7 3 | 1 1 | 37 | | -0.604105 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.041820 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.041820 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060150 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038346
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181929 4.950533
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181851 4.948429
Converged root to diff. 0.000077 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.012967178160579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9268 %
Double Excitation Contribution : 4.0732 %
||T1||/||T2|| : 4.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.689479 |
| 7 3 | 1 1 | 37 | | -0.689479 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.044348 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.044348 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046586 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.067865 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.046586 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.067865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040364
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.356185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0650891234 1.7711651446
2 0.1159309040 3.1546403699
3 0.3487373107 9.4896249511
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.129729470091547
@@ 5 2 -109.078887689508392
@@ 5 3 -108.846081282739689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3592 %
Double Excitation Contribution (+/-): 0.1535 % / 0.4873 %
||T1||/||T2|| : 12.4523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695571 |
| 7 3 | 1 1 | 37 | | 0.695571 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005499 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005499 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006186 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006046 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006598 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004431 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006186 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006046 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006598 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004431 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009002 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004380 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003708 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003722 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004495 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004800 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003441 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003594 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004821 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004924 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010789 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003441 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003722 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003594 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004821 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004924 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004143 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003489 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004950 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009002 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006877 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009557 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004376 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010789 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004495 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004800 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004380 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003708 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004193 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004193 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007988 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004116 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004942 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012472 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005071 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003585 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004215 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012472 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004215 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003836 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004512 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003622 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004121 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004656 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005112 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004354 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003265 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004315 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012891 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003353 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015856 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004191 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012891 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003265 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008307 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004315 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003798 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007988 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012472 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004121 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004942 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004215 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004116 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012472 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005071 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003585 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004215 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004512 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003622 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003836 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003265 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012891 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004656 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005112 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004354 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003265 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008307 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004315 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015856 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012891 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003353 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004315 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004191 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003798 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004950 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006877 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009557 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004376 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004143 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3435 %
Double Excitation Contribution (+/-): 0.1019 % / 0.5545 %
||T1||/||T2|| : 12.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.699292 |
| 7 3 | 1 1 | 37 | | 0.699292 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005105 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005105 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005778 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005593 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006737 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004154 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005778 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005593 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006737 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004154 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010933 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010381 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003890 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004868 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003294 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003687 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012975 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005228 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004389 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004074 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004345 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003398 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004350 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005282 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009474 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004805 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004088 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003687 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003398 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004350 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005282 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004074 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004805 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004088 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006136 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010933 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003767 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010381 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003890 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012975 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005228 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009474 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004389 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004345 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004868 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003294 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003766 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003766 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007441 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004318 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004218 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012448 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005060 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003554 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004247 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003430 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003675 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003694 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003940 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003857 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003832 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004001 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006319 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004063 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004300 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012653 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003343 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005542 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005069 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015674 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004089 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003250 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003528 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004199 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003489 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004331 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003740 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007441 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003940 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003857 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004318 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004218 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012448 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005060 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003554 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004247 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003675 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003694 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003430 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003528 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004199 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003489 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006319 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004001 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004063 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005542 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004300 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005069 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015674 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003250 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012653 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003343 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004089 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004331 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003740 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005811 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006661 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007701 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004837 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005562 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007386 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003587 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005811 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006661 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006136 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007701 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003767 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003587 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004837 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005562 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.003241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6205 %
Double Excitation Contribution (+/-): 0.2051 % / 1.1745 %
||T1||/||T2|| : 8.4550
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 | | 0.946346 |
| 5 1 | 2 2 | 16 | | -0.258733 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037159 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023491
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= 0.348737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065150 1.772811
2 0.116123 3.159878
3 0.348812 9.491665
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.846006326578419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3592 %
Double Excitation Contribution (+/-): 0.1535 % / 0.4873 %
||T1||/||T2|| : 12.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695568 |
| 7 3 | 1 1 | 37 | | 0.695568 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005500 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005500 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006186 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006047 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006598 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004431 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006186 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006047 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006598 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004431 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009002 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004382 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003708 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003722 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004495 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004800 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003442 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003594 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004821 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004923 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010789 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003442 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003722 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003594 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004821 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004923 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004143 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003489 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004950 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009002 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006877 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009557 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004375 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010789 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004495 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004800 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004382 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003708 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004193 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004193 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007988 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004116 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004942 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012472 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005071 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003585 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004215 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012472 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004215 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003836 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004512 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003622 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004121 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004656 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005113 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004354 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003265 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004315 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012891 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003353 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015857 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004191 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012891 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003265 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008307 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004315 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003797 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007988 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012472 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004121 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004942 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004215 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004116 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012472 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005071 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003585 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004215 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004512 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003622 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003836 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003265 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012891 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004656 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005113 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004354 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003265 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008307 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004315 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015857 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012891 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003353 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004315 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004191 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003797 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004950 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006877 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009557 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004375 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004143 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.1019 % / 0.5547 %
||T1||/||T2|| : 12.3008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.699286 |
| 7 3 | 1 1 | 37 | | 0.699286 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005106 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005106 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005784 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005598 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006738 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004157 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005784 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005598 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006738 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004157 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010969 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010402 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003901 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004869 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003294 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003687 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012975 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005228 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004384 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004073 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004345 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003396 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004350 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005281 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009464 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004805 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004087 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003687 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003396 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004350 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005281 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004073 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004805 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004087 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006129 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010969 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003766 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010402 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003901 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012975 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005228 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009464 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004384 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004345 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004869 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003294 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003766 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003766 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007441 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003949 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004317 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004218 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012446 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005059 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003554 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004248 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003429 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003675 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003692 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003938 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003856 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003834 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004003 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006322 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004062 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004300 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012651 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003343 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005541 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005060 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015663 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004087 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003247 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003527 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004198 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003488 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004333 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003739 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007441 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003938 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003856 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004317 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004218 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003949 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012446 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005059 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003554 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003675 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003692 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003429 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003527 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004198 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003488 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006322 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003834 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004003 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004062 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005541 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004300 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005060 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015663 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003247 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012651 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003343 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004087 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004333 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003739 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005811 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006660 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007695 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004836 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005561 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007385 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003585 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005811 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006660 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006129 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007695 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003766 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003585 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004836 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005561 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.003241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6205 %
Double Excitation Contribution (+/-): 0.2051 % / 1.1745 %
||T1||/||T2|| : 8.4551
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 | | 0.946344 |
| 5 1 | 2 2 | 16 | | -0.258732 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037159 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023491
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= 0.116123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066999 1.823133
2 0.121285 3.300339
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= 0.121285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066967 1.822255
2 0.121190 3.297737
Converged root to diff. 0.000096 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.073628989708510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3640 %
Double Excitation Contribution (+/-): 0.1527 % / 0.4833 %
||T1||/||T2|| : 12.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695330 |
| 7 3 | 1 1 | 37 | | 0.695330 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005554 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005554 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006246 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006079 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006623 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004453 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006246 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006079 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006623 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004453 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008869 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004110 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003619 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003713 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004480 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004805 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003342 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003569 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004784 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004881 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010680 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003342 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003713 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003569 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004784 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004881 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004107 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003474 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005053 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008869 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006949 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009435 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004336 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010680 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004480 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004805 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004110 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003619 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004228 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004228 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007984 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004086 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004951 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012431 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005057 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003578 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004210 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012431 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004210 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003825 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004480 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003584 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003806 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004076 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004677 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004350 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003260 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006839 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004312 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012855 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003350 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015661 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004154 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012855 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003260 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008280 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004312 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003799 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007984 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012431 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003806 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004076 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004951 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004210 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004086 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012431 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005057 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003578 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004210 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004480 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003584 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003825 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003260 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012855 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004677 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006839 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004350 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003260 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008280 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004312 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015661 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012855 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004312 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004154 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003799 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005053 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006949 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009435 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004336 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004107 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3403 %
Double Excitation Contribution (+/-): 0.1002 % / 0.5595 %
||T1||/||T2|| : 12.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.699094 |
| 7 3 | 1 1 | 37 | | 0.699094 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005166 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005166 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005907 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005670 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006787 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004193 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005907 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005670 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006787 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004193 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011831 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010938 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004157 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004556 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003679 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012945 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005203 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004361 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004051 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004349 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003375 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004321 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005250 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009342 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004780 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004069 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003679 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003375 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004321 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005250 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004051 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004780 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004069 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005864 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011831 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003672 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010938 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004157 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012945 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005203 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009342 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004361 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004349 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004556 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003799 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003799 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007446 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004313 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004219 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012416 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005055 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003556 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004246 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003419 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003668 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003655 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003945 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003837 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003853 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004019 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003324 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006383 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004058 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004299 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012616 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003350 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005564 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004657 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015569 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004072 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003533 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004197 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003478 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004337 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003743 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007446 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003945 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003837 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004313 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004219 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003936 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012416 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005055 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003556 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004246 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003668 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003655 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003419 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003533 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004197 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003478 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006383 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003853 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004019 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003324 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004058 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005564 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004299 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004657 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015569 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012616 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004072 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004337 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003743 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005804 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006651 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007638 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004828 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005551 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007372 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003553 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005804 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006651 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005864 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007638 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003672 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003553 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004828 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005551 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067331 1.832157
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067328 1.832099
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.127490205476406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3648 %
Double Excitation Contribution (+/-): 0.1525 % / 0.4827 %
||T1||/||T2|| : 12.5073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695286 |
| 7 3 | 1 1 | 37 | | 0.695286 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005566 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005566 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006260 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006087 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006629 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004458 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006260 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006087 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006629 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004458 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008846 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004068 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003603 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003711 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004474 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004806 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003325 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003566 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004776 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004872 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010661 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003325 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003711 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003566 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004776 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004872 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004101 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003472 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005072 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008846 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006960 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009409 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004328 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010661 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004474 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004806 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004068 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003603 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007983 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004079 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005068 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005068 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004952 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012423 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005054 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003576 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004209 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012423 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004209 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003824 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004475 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003577 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003803 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004681 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005101 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004347 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003260 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006839 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004311 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012847 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003350 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015627 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004148 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012847 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003260 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008275 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004311 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004546 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003798 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007983 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012423 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003803 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004068 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005068 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004952 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004209 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004079 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012423 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005054 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003576 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004209 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004475 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003577 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003824 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005068 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003260 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012847 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004681 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006839 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005101 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004347 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003260 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008275 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004311 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015627 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012847 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004311 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004148 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004546 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003798 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005072 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006960 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009409 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004328 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004101 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003188
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.618109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1822433850 4.9590947683
2 0.3798610310 10.3365444613
3 0.5490392595 14.9401182356
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.012575208511606
@@ 6 2 -108.814957562473722
@@ 6 3 -108.645779334022833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2142 %
Double Excitation Contribution : 5.7858 %
||T1||/||T2|| : 4.0353
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 | | 0.964703 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072983 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.124486 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.071959 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194128
Printed all double excitations greater than 0.048107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3057 %
Double Excitation Contribution : 4.6943 %
||T1||/||T2|| : 4.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.947255 |
| 5 2 | 2 1 | 18 | | -0.195992 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049142 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.090400 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.044867 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6208 %
Double Excitation Contribution : 65.3792 %
||T1||/||T2|| : 0.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.554613 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.603330 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.235409 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.411218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.117679
Printed all double excitations greater than 0.161715
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= 0.549039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184311 5.015361
2 0.382257 10.401741
3 0.552607 15.037211
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= 0.552607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184211 5.012648
2 0.382141 10.398576
3 0.552435 15.032510
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= 0.552435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184216 5.012775
2 0.382146 10.398725
3 0.552444 15.032767
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.642374545617926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1810 %
Double Excitation Contribution : 5.8190 %
||T1||/||T2|| : 4.0231
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 | | 0.964460 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072792 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.125397 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072597 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3317 %
Double Excitation Contribution : 4.6683 %
||T1||/||T2|| : 4.5190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.947097 |
| 5 2 | 2 1 | 18 | | -0.196988 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048912 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089322 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.044457 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2703 %
Double Excitation Contribution : 64.7297 %
||T1||/||T2|| : 0.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.560010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.599558 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.232107 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.410558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.118778
Printed all double excitations greater than 0.160910
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= 0.382146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188436 5.127592
2 0.387125 10.534205
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= 0.387125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188327 5.124648
2 0.386996 10.530705
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= 0.386996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188330 5.124721
2 0.387000 10.530793
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.807819053814100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1271 %
Double Excitation Contribution : 5.8729 %
||T1||/||T2|| : 4.0034
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 | | 0.964030 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072317 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127014 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.073670 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3859 %
Double Excitation Contribution : 4.6141 %
||T1||/||T2|| : 4.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.946769 |
| 5 2 | 2 1 | 18 | | -0.199073 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048402 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087059 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.043578 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042961
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192159 5.228922
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192097 5.227227
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.002721526544434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1007 %
Double Excitation Contribution : 5.8993 %
||T1||/||T2|| : 3.9939
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 | | 0.963747 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071770 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128072 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.074331 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048577
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.624824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1417162636 3.8562956978
2 0.3377102094 9.1895622608
3 0.5390889364 14.6693561725
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.053102329878442
@@ 6 2 -108.857108384040728
@@ 6 3 -108.655729657058643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7053 %
Double Excitation Contribution (+/-): 0.2208 % / 1.0739 %
||T1||/||T2|| : 8.7314
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 | | 0.984879 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025284 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044774 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9570 %
Double Excitation Contribution (+/-): 0.1258 % / 0.9172 %
||T1||/||T2|| : 9.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.957263 |
| 5 2 | 2 1 | 18 | | -0.221513 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023655 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.032749 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021502 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021230 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9913 %
Double Excitation Contribution (+/-): 12.0436 % / 70.9651 %
||T1||/||T2|| : 0.4524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.127268 |
| 6 1 | 1 1 | 1 | | 0.375175 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.566001 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.324762 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.570045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.082441
Printed all double excitations greater than 0.182218
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= 0.539089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144100 3.921168
2 0.340252 9.258717
3 0.544195 14.808303
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= 0.544195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143975 3.917762
2 0.340111 9.254901
3 0.543911 14.800558
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= 0.543911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143982 3.917953
2 0.340119 9.255104
3 0.543926 14.800979
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.650892605789053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7016 %
Double Excitation Contribution (+/-): 0.2192 % / 1.0792 %
||T1||/||T2|| : 8.7187
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 | | 0.984732 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025063 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.023282 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045064 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.1253 % / 0.9113 %
||T1||/||T2|| : 9.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.956901 |
| 5 2 | 2 1 | 18 | | -0.222794 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023485 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.032346 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021337 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021018 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6859 %
Double Excitation Contribution (+/-): 11.5265 % / 69.7876 %
||T1||/||T2|| : 0.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.128086 |
| 6 1 | 1 1 | 1 | | 0.397029 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.555374 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.317709 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.571518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.086454
Printed all double excitations greater than 0.180349
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= 0.340119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148483 4.040438
2 0.345046 9.389189
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= 0.345046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148395 4.038038
2 0.344949 9.386536
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.849869714540446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6975 %
Double Excitation Contribution (+/-): 0.2155 % / 1.0870 %
||T1||/||T2|| : 8.7049
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 | | 0.984457 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024589 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024540 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045515 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9770 %
Double Excitation Contribution (+/-): 0.1245 % / 0.8986 %
||T1||/||T2|| : 9.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.956160 |
| 5 2 | 2 1 | 18 | | -0.225330 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023119 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.031514 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.020994 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020557 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020229
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151699 4.127928
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151653 4.126683
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.043165782833640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6986 %
Double Excitation Contribution (+/-): 0.2123 % / 1.0892 %
||T1||/||T2|| : 8.7085
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 | | 0.984272 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024237 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.025330 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045695 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022816
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.618109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1822433850 4.9590947683
2 0.3798610310 10.3365444613
3 0.5490392595 14.9401182356
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.012575208511606
@@ 7 2 -108.814957562473708
@@ 7 3 -108.645779334022833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2142 %
Double Excitation Contribution : 5.7858 %
||T1||/||T2|| : 4.0353
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 | | 0.964703 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072983 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.071959 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.124486 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194128
Printed all double excitations greater than 0.048107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3057 %
Double Excitation Contribution : 4.6943 %
||T1||/||T2|| : 4.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.947255 |
| 5 3 | 2 1 | 21 | | -0.195992 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049142 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.090400 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.044867 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6208 %
Double Excitation Contribution : 65.3792 %
||T1||/||T2|| : 0.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.554613 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.235409 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.603330 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.411218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.117679
Printed all double excitations greater than 0.161715
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= 0.549039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184311 5.015361
2 0.382257 10.401741
3 0.552607 15.037211
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= 0.552607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184211 5.012648
2 0.382141 10.398576
3 0.552435 15.032510
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= 0.552435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184216 5.012775
2 0.382146 10.398725
3 0.552444 15.032767
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.642374545617926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1810 %
Double Excitation Contribution : 5.8190 %
||T1||/||T2|| : 4.0231
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 | | 0.964460 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072792 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072597 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.125397 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3317 %
Double Excitation Contribution : 4.6683 %
||T1||/||T2|| : 4.5190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.947097 |
| 5 3 | 2 1 | 21 | | -0.196988 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048912 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089322 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.044457 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2703 %
Double Excitation Contribution : 64.7297 %
||T1||/||T2|| : 0.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.560010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.232107 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.599558 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.410558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.118778
Printed all double excitations greater than 0.160910
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= 0.382146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188436 5.127592
2 0.387125 10.534205
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= 0.387125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188327 5.124648
2 0.386996 10.530705
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= 0.386996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188330 5.124721
2 0.387000 10.530793
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.807819053814086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1271 %
Double Excitation Contribution : 5.8729 %
||T1||/||T2|| : 4.0034
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 | | 0.964030 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072317 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.073670 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127014 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3859 %
Double Excitation Contribution : 4.6141 %
||T1||/||T2|| : 4.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.946769 |
| 5 3 | 2 1 | 21 | | -0.199073 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048402 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087059 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.043578 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042961
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192159 5.228922
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192097 5.227227
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.002721526544434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1007 %
Double Excitation Contribution : 5.8993 %
||T1||/||T2|| : 3.9939
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 | | 0.963747 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071770 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.074331 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128072 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048577
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.624824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1417162636 3.8562956978
2 0.3377102094 9.1895622608
3 0.5390889364 14.6693561725
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.053102329878456
@@ 7 2 -108.857108384040728
@@ 7 3 -108.655729657058643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7053 %
Double Excitation Contribution (+/-): 0.2208 % / 1.0739 %
||T1||/||T2|| : 8.7314
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 | | 0.984879 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025284 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044774 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9570 %
Double Excitation Contribution (+/-): 0.1258 % / 0.9172 %
||T1||/||T2|| : 9.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.957263 |
| 5 3 | 2 1 | 21 | | -0.221513 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023655 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.032749 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021502 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021230 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9913 %
Double Excitation Contribution (+/-): 12.0436 % / 70.9651 %
||T1||/||T2|| : 0.4524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.127268 |
| 7 1 | 1 1 | 1 | | 0.375175 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.324762 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.566001 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.570045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.082441
Printed all double excitations greater than 0.182218
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= 0.539089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144100 3.921168
2 0.340252 9.258717
3 0.544195 14.808303
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= 0.544195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143975 3.917762
2 0.340111 9.254901
3 0.543911 14.800558
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= 0.543911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143982 3.917953
2 0.340119 9.255104
3 0.543926 14.800979
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.650892605789053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7016 %
Double Excitation Contribution (+/-): 0.2192 % / 1.0792 %
||T1||/||T2|| : 8.7187
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 | | 0.984732 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025063 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045064 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025291 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.023282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.1253 % / 0.9113 %
||T1||/||T2|| : 9.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.956901 |
| 5 3 | 2 1 | 21 | | -0.222794 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023485 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.032346 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021337 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021018 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6859 %
Double Excitation Contribution (+/-): 11.5265 % / 69.7876 %
||T1||/||T2|| : 0.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.128086 |
| 7 1 | 1 1 | 1 | | 0.397029 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.317709 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.555374 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.571518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.086454
Printed all double excitations greater than 0.180349
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= 0.340119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148483 4.040438
2 0.345046 9.389189
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= 0.345046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148395 4.038038
2 0.344949 9.386536
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.849869714540446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6975 %
Double Excitation Contribution (+/-): 0.2155 % / 1.0870 %
||T1||/||T2|| : 8.7049
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 | | 0.984457 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024589 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045515 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025556 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9770 %
Double Excitation Contribution (+/-): 0.1245 % / 0.8986 %
||T1||/||T2|| : 9.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.956160 |
| 5 3 | 2 1 | 21 | | -0.225330 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023119 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.031514 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.020994 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020557 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020229
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151699 4.127928
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151653 4.126683
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.043165782833640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6986 %
Double Excitation Contribution (+/-): 0.2123 % / 1.0892 %
||T1||/||T2|| : 8.7085
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 | | 0.984272 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024237 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045695 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025681 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.025330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022816
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.823786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1271569902 3.4601177144
2 0.1492080751 4.0601582575
3 0.7583855251 20.6367199024
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.067661603318797
@@ 8 2 -109.045610518432156
@@ 8 3 -108.436433068400802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7018 %
Double Excitation Contribution : 2.2982 %
||T1||/||T2|| : 6.5201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.695908 |
| 7 2 | 1 1 | 7 | | 0.695908 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008715 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008715 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007336 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008952 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007336 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008952 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011231 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007111 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011231 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007111 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012913 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019267 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008695 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009387 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016911 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014374 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009387 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014468 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014109 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013066 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013066 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014109 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012913 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016911 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014374 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009387 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019267 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008695 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009387 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014468 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006514 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006514 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006126 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014526 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023978 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008906 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008517 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008239 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023978 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008239 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006324 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007092 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006739 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007791 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008906 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010552 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010552 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006805 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006913 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025169 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006913 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008548 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006805 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025169 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008548 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008420 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007669 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006126 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014526 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008906 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008906 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008517 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023978 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008239 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023978 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008239 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006739 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007791 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006324 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007092 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006805 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006913 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006805 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010552 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008548 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006913 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010552 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025169 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025169 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008548 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008420 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007669 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012913 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.010631 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009387 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007218 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017583 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009387 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006406 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018626 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006302 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015634 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007450 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014468 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006700 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010465 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008617 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006498 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006070 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008425 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012913 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009387 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007218 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.010631 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009387 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015634 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007450 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014468 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006700 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010465 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008617 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008425 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018626 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006302 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017583 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006406 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006498 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197688
Printed all double excitations greater than 0.006064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2413 %
Double Excitation Contribution : 3.7587 %
||T1||/||T2|| : 5.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.691382 |
| 7 2 | 1 1 | 7 | | 0.691382 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048297 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.070143 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048297 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.070143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196205
Printed all double excitations greater than 0.038775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9330 %
Double Excitation Contribution : 99.0670 %
||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 | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.040403 |
| 7 2 | 1 1 | 7 | | -0.040403 |
| 8 1 | 1 2 | 4 | | -0.071948 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673896 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.019318
Printed all double excitations greater than 0.199065
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= 0.758386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132980 3.618576
2 0.154617 4.207355
3 0.766443 20.855986
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= 0.766443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132313 3.600424
2 0.153996 4.190431
3 0.765504 20.830433
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= 0.765504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132391 3.602539
2 0.154067 4.192387
3 0.765614 20.833429
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= 0.765614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132382 3.602301
2 0.154059 4.192165
3 0.765602 20.833078
Converged root to diff. 0.000013 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.429217057418427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6611 %
Double Excitation Contribution : 2.3389 %
||T1||/||T2|| : 6.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.695655 |
| 7 2 | 1 1 | 7 | | 0.695655 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008770 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008770 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007570 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009105 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007570 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009105 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011309 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007168 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011309 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007168 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012929 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020653 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009560 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009339 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018042 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015150 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009339 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014483 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014237 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013148 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013148 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014237 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012929 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018042 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015150 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009339 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020653 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009560 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009339 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014483 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006547 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006547 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006138 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014553 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024005 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008936 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008531 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008246 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024005 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008246 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006269 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007094 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006749 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007747 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008936 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010642 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010642 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006814 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006909 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025195 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006909 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008557 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006814 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025195 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008557 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008435 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007686 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006138 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014553 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008936 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008936 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008531 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024005 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008246 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024005 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008246 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006749 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007747 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006269 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007094 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006814 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006909 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006814 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010642 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008557 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006909 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010642 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025195 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025195 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008557 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008435 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007686 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012929 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011412 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009339 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007217 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017618 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009339 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006391 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018708 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006286 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015071 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007273 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014483 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006686 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010447 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008622 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006483 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008441 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012929 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009339 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007217 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011412 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009339 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015071 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007273 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014483 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006686 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010447 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008622 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008441 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018708 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006286 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017618 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006391 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.006117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1955 %
Double Excitation Contribution : 3.8045 %
||T1||/||T2|| : 5.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.691115 |
| 7 2 | 1 1 | 7 | | 0.691115 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048151 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.069916 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048151 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.069916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196159
Printed all double excitations greater than 0.039010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9576 %
Double Excitation Contribution : 99.0424 %
||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 | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.038432 |
| 6 3 | 2 1 | 16 | | 0.019948 |
| 7 2 | 1 1 | 7 | | -0.038433 |
| 7 2 | 2 1 | 8 | | 0.019949 |
| 8 1 | 1 2 | 4 | | -0.072693 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.671123 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.671115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.019571
Printed all double excitations greater than 0.199040
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= 0.154059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162316 4.416834
2 0.182666 4.970598
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= 0.182666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161458 4.393493
2 0.181828 4.947785
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= 0.181828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161482 4.394159
2 0.181852 4.948436
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.012966911417905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3949 %
Double Excitation Contribution : 2.6051 %
||T1||/||T2|| : 6.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.694010 |
| 7 2 | 1 1 | 7 | | 0.694010 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009170 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009170 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008929 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009958 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008929 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009958 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011798 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007524 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011798 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007524 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012965 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027787 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013881 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009120 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023798 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019009 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007590 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009120 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014503 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014888 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013520 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013520 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014888 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012965 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023798 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019009 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007590 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009120 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027787 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013881 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009120 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014503 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006786 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006786 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014671 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024077 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009064 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008597 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008274 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024077 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008274 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007059 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006742 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007437 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009064 |
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006482 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011089 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011089 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006857 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006861 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025254 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006861 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008595 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006857 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025254 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008595 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008492 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007773 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014671 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009064 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009064 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008597 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024077 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008274 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024077 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008274 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006742 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007437 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007059 |
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006482 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006857 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006861 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006857 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011089 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008595 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006861 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011089 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025254 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025254 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008595 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008492 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007773 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012965 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007866 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015410 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009120 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007190 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017636 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011854 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010282 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009120 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.019005 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011684 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014503 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006574 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010279 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008598 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008517 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012965 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011854 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010282 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009120 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007190 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007866 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015410 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009120 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011684 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014503 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006574 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010279 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008598 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008517 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.019005 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.006456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9264 %
Double Excitation Contribution : 4.0736 %
||T1||/||T2|| : 4.8527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.689478 |
| 7 2 | 1 1 | 7 | | 0.689478 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.046594 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067870 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.046594 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195884
Printed all double excitations greater than 0.040366
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162096 4.410867
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162079 4.410392
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.032739648491699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3891 %
Double Excitation Contribution : 2.6109 %
||T1||/||T2|| : 6.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.693974 |
| 7 2 | 1 1 | 7 | | 0.693974 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009177 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009177 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008960 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009978 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008960 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009978 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011808 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007531 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011808 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007531 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012964 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027916 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013969 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006490 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009116 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023905 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019087 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007625 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009116 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014503 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014893 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013520 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013520 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014893 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012964 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023905 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019087 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007625 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009116 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027916 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013969 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006490 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009116 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014503 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006792 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006792 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014673 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024076 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009067 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008599 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008274 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024076 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008274 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007056 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006741 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007434 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009067 |
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006493 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011093 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011093 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006857 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006859 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025253 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006859 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008595 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006857 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025253 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008595 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008496 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007773 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014673 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009067 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009067 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008599 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024076 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008274 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024076 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008274 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006741 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007434 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007056 |
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006493 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006857 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006859 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006857 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011093 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008595 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006859 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011093 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025253 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025253 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008595 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008496 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007773 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012964 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007994 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015495 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009116 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007189 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017630 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012005 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010377 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009116 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.019002 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011618 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014503 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006574 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010275 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008596 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008518 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012964 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012005 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010377 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009116 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007189 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007994 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015495 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009116 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011618 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014503 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006574 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010275 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008596 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008518 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.019002 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006463
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.734284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1020558444 2.7770807915
2 0.1315622727 3.5799915513
3 0.6180401585 16.8177282094
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.092762749134565
@@ 8 2 -109.063256320737153
@@ 8 3 -108.576778435014006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3542 %
Double Excitation Contribution (+/-): 0.1065 % / 0.5393 %
||T1||/||T2|| : 12.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.699766 |
| 7 2 | 1 1 | 7 | | 0.699766 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004963 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004963 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005435 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005383 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005435 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005383 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006603 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004058 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006603 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004058 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005202 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004333 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012915 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006634 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003818 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007328 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007328 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003818 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006807 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012915 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004006 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006634 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005202 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004333 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003689 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003689 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007415 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012481 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003896 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003874 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004209 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004245 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003967 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005059 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003539 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004032 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003442 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003680 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003776 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004312 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003783 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003952 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006135 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005451 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006141 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015789 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004097 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003713 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003509 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012697 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004194 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003507 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003316 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005572 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003319 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004065 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004297 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004314 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003719 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007415 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003967 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004312 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004209 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005059 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003539 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012481 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004245 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003680 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003776 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004032 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003442 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003896 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003874 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006135 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003783 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003952 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003509 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003507 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003316 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005451 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004065 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006141 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015789 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003713 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004194 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005572 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003319 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012697 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004297 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004097 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004314 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003719 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005813 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006664 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004612 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003404 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003699 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005504 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003285 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004869 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009287 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005720 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003575 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007399 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003440 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004409 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005342 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004421 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003357 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004330 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005813 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006664 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006807 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003285 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004006 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004869 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003699 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004612 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003404 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005720 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003575 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007399 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003440 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004409 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005342 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004421 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004330 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009287 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005504 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8636 %
Double Excitation Contribution (+/-): 0.1242 % / 1.0122 %
||T1||/||T2|| : 9.3271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.699439 |
| 7 2 | 1 1 | 7 | | -0.699439 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025562 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035652 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025562 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8071 %
Double Excitation Contribution (+/-): 0.6732 % / 97.5197 %
||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 | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.041918 |
| 8 1 | 1 2 | 4 | | -0.120702 |
| 8 1 | 3 2 | 6 | | -0.027928 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683276 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.026885
Printed all double excitations greater than 0.198185
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= 0.618040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107400 2.922502
2 0.137240 3.734480
3 0.624148 16.983929
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= 0.624148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107156 2.915853
2 0.136976 3.727315
3 0.623841 16.975572
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= 0.623841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107168 2.916185
2 0.136989 3.727666
3 0.623856 16.975979
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.570962811433418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3503 %
Double Excitation Contribution (+/-): 0.1048 % / 0.5449 %
||T1||/||T2|| : 12.3661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.699598 |
| 7 2 | 1 1 | 7 | | 0.699598 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005009 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005009 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005562 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005461 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005562 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005461 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006650 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004093 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006650 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004093 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005684 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004653 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013316 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006910 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003860 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007343 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007343 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003860 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006564 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013316 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003917 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006910 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005684 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004653 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003714 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003714 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007426 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012472 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003915 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003871 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004213 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004247 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003964 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005059 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003544 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004036 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003439 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003681 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003746 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004314 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003800 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003969 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006203 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005488 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005760 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015748 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004097 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003548 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003515 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012685 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004196 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003501 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003319 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005570 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003328 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004065 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004323 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003727 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007426 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003964 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004314 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004213 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005059 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003544 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012472 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004247 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003681 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003746 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004036 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003439 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003915 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003871 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006203 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003800 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003969 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003515 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003501 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003319 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005488 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004065 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005760 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015748 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003548 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004196 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005570 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003328 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012685 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004097 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004323 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003727 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005815 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006665 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004082 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003729 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003695 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005503 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003821 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003450 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004855 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009274 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005426 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003480 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007397 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003425 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004392 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005325 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004407 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003348 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004336 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005815 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006665 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006564 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003821 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003917 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003450 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004855 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003695 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004082 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003729 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005426 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003480 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007397 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003425 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004392 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005325 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004407 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004336 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009274 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005503 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.003224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8647 %
Double Excitation Contribution (+/-): 0.1226 % / 1.0127 %
||T1||/||T2|| : 9.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.699300 |
| 7 2 | 1 1 | 7 | | -0.699300 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025177 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035347 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025177 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8532 %
Double Excitation Contribution (+/-): 0.6707 % / 97.4761 %
||T1||/||T2|| : 0.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.042829 |
| 8 1 | 1 2 | 4 | | -0.122117 |
| 8 1 | 3 2 | 6 | | -0.028050 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682883 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.027227
Printed all double excitations greater than 0.198138
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= 0.136989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120884 3.289430
2 0.151998 4.136072
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= 0.151998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120591 3.281443
2 0.151666 4.127052
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= 0.151666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120597 3.281617
2 0.151673 4.127242
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.043145245130205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3407 %
Double Excitation Contribution (+/-): 0.1004 % / 0.5589 %
||T1||/||T2|| : 12.2753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.699119 |
| 7 2 | 1 1 | 7 | | 0.699119 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005159 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005159 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005890 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005658 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005890 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005658 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006781 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004187 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006781 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004187 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006841 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005422 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014241 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007557 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003413 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003947 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007342 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007342 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003947 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005895 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014241 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003683 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007557 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003413 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006841 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005422 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003794 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003794 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007445 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012421 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003945 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003841 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004219 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004246 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003938 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005056 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003556 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004040 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003421 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003669 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003658 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004313 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003849 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004016 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006374 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005564 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004705 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015587 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004076 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003532 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012621 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003479 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005553 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003349 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004059 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004336 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003743 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007445 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003938 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004313 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004219 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005056 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003556 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012421 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004246 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003669 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003658 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004040 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003421 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003945 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003841 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006374 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003849 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004016 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003532 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003479 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005564 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004059 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004705 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015587 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005553 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003349 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012621 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004076 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004336 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003743 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005805 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006653 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004522 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003680 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005448 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005128 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004226 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004829 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009169 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004590 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007374 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003377 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004324 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005254 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004366 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003322 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004348 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005805 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006653 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005895 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005128 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003683 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004226 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004829 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003680 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004522 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004590 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007374 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003377 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004324 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005254 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004366 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004348 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009169 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005448 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8739 %
Double Excitation Contribution (+/-): 0.1183 % / 1.0078 %
||T1||/||T2|| : 9.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.698919 |
| 7 2 | 1 1 | 7 | | -0.698919 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023951 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034295 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023951 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021224
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121201 3.298059
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121190 3.297754
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.073628367642556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3403 %
Double Excitation Contribution (+/-): 0.1003 % / 0.5594 %
||T1||/||T2|| : 12.2717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.699098 |
| 7 2 | 1 1 | 7 | | 0.699098 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005166 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005166 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005904 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005669 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005904 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005669 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006787 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004192 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006787 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004192 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006887 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005457 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014275 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007585 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003425 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003948 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007339 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003948 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005868 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014275 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003674 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007585 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003425 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006887 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005457 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003799 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003799 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007446 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012418 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003945 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003838 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004219 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004246 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003936 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005056 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003556 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004040 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003419 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003668 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003656 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004313 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003852 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004019 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006382 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005564 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004662 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015575 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004073 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003533 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012618 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003478 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005552 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003350 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004058 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004337 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003743 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007446 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003936 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004313 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004219 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005056 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003556 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012418 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004246 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003668 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003656 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004040 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003419 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003945 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003838 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006382 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003852 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004019 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003533 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003478 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005564 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004058 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004662 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015575 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005552 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003350 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012618 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004073 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004337 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003743 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005804 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006651 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004556 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003679 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005442 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005180 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004259 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004828 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009159 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004558 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007372 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003375 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004321 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005250 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004363 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003320 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004349 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005804 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006651 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005868 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005180 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003674 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004259 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004828 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003679 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004556 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004558 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007372 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003375 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004321 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005250 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004363 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004349 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009159 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005442 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6748259918
Total MP2 energy: -109.2309946148
Total CC2 energy: -109.2685587952
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6290832 | 17.11822 | 138067.801 | 92.00 |
| ^1Ag | 2 | 0.6525498 | 17.75678 | 143218.130 | 86.06 |
| ^1Ag | 3 | 0.7361574 | 20.03186 | 161567.871 | 72.02 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5912788 | 16.08952 | 129770.700 | 96.40 |
| ^3Ag | 2 | 0.6176144 | 16.80614 | 135550.687 | 96.87 |
| ^3Ag | 3 | 0.7268811 | 19.77944 | 159531.961 | 94.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4590218 | 12.49062 | 100743.632 | 81.24 |
| ^1B3u | 2 | 0.6593515 | 17.94187 | 144710.919 | 95.36 |
| ^1B3u | 3 | 0.7435769 | 20.23376 | 163196.268 | 90.12 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3911216 | 10.64296 | 85841.261 | 95.95 |
| ^3B3u | 2 | 0.6361261 | 17.30987 | 139613.551 | 98.60 |
| ^3B3u | 3 | 0.7302247 | 19.87043 | 160265.805 | 95.48 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4590218 | 12.49062 | 100743.641 | 81.24 |
| ^1B2u | 2 | 0.6593512 | 17.94186 | 144710.863 | 95.36 |
| ^1B2u | 3 | 0.7435756 | 20.23372 | 163195.982 | 90.12 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3911227 | 10.64299 | 85841.502 | 95.95 |
| ^3B2u | 2 | 0.6361258 | 17.30986 | 139613.468 | 98.60 |
| ^3B2u | 3 | 0.7302240 | 19.87041 | 160265.645 | 95.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7397597 | 20.12989 | 162358.489 | 74.14 |
| ^1B1g | 2 | 0.7477767 | 20.34804 | 164118.020 | 75.83 |
| ^1B1g | 3 | 0.9517849 | 25.89938 | 208892.638 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7393461 | 20.11863 | 162267.703 | 93.52 |
| ^3B1g | 2 | 0.7470047 | 20.32703 | 163948.584 | 91.99 |
| ^3B1g | 3 | 0.9522099 | 25.91095 | 208985.920 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2709256 | 7.37226 | 59461.298 | 97.04 |
| ^1B1u | 2 | 0.3671832 | 9.99156 | 80587.398 | 96.19 |
| ^1B1u | 3 | 0.5457727 | 14.85123 | 119783.256 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1539032 | 4.18792 | 33777.847 | 99.34 |
| ^3B1u | 2 | 0.2001820 | 5.44723 | 43934.864 | 99.30 |
| ^3B1u | 3 | 0.3956907 | 10.76729 | 86844.062 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2362157 | 6.42776 | 51843.357 | 93.90 |
| ^1B2g | 2 | 0.4740420 | 12.89934 | 104040.185 | 97.28 |
| ^1B2g | 3 | 0.7203724 | 19.60233 | 158103.467 | 82.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2005326 | 5.45677 | 44011.823 | 98.32 |
| ^3B2g | 2 | 0.4274713 | 11.63208 | 93819.097 | 99.26 |
| ^3B2g | 3 | 0.7028719 | 19.12612 | 154262.545 | 96.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2362157 | 6.42776 | 51843.357 | 93.90 |
| ^1B3g | 2 | 0.4740420 | 12.89934 | 104040.185 | 97.28 |
| ^1B3g | 3 | 0.7203724 | 19.60233 | 158103.467 | 82.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2005326 | 5.45677 | 44011.823 | 98.32 |
| ^3B3g | 2 | 0.4274713 | 11.63208 | 93819.097 | 99.26 |
| ^3B3g | 3 | 0.7028719 | 19.12612 | 154262.545 | 96.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2420558 | 6.58667 | 53125.103 | 97.55 |
| ^1Au | 2 | 0.2709257 | 7.37226 | 59461.319 | 97.04 |
| ^1Au | 3 | 0.8799119 | 23.94362 | 193118.336 | 91.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2001811 | 5.44721 | 43934.679 | 99.30 |
| ^3Au | 2 | 0.2388612 | 6.49974 | 52423.980 | 99.08 |
| ^3Au | 3 | 0.8749838 | 23.80952 | 192036.746 | 97.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6394756009
2 ^1Ag -108.6160089733
3 ^1Ag -108.5324014010
1 ^3Ag -108.6772799739
2 ^3Ag -108.6509444173
3 ^3Ag -108.5416776913
1 ^1B3u -108.8095370294
2 ^1B3u -108.6092073270
3 ^1B3u -108.5249818782
1 ^3B3u -108.8774372293
2 ^3B3u -108.6324326454
3 ^3B3u -108.5383340529
1 ^1B2u -108.8095369873
2 ^1B2u -108.6092075815
3 ^1B2u -108.5249831845
1 ^3B2u -108.8774361287
2 ^3B2u -108.6324330215
3 ^3B2u -108.5383347804
1 ^1B1g -108.5287990827
2 ^1B1g -108.5207820667
3 ^1B1g -108.3167738952
1 ^3B1g -108.5292127344
2 ^3B1g -108.5215540753
3 ^3B1g -108.3163488734
1 ^1B1u -108.9976331853
2 ^1B1u -108.9013755892
3 ^1B1u -108.7227861195
1 ^3B1u -109.1146555991
2 ^3B1u -109.0683768238
3 ^3B1u -108.8728681308
1 ^1B2g -109.0323430787
2 ^1B2g -108.7945168275
3 ^1B2g -108.5481863870
1 ^3B2g -109.0680261710
2 ^3B2g -108.8410875303
3 ^3B2g -108.5656869152
1 ^1B3g -109.0323430787
2 ^1B3g -108.7945168275
3 ^1B3g -108.5481863870
1 ^3B3g -109.0680261710
2 ^3B3g -108.8410875303
3 ^3B3g -108.5656869152
1 ^1Au -109.0265030114
2 ^1Au -108.9976330909
3 ^1Au -108.3886469060
1 ^3Au -109.0683776657
2 ^3Au -109.0296975649
3 ^3Au -108.3935749912
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.2685587952
Total CCSD energy: -109.1471440013
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3138485 | 8.54025 | 68881.787 | 0.98 |
| ^1Ag | 2 | 0.3752940 | 10.21227 | 82367.522 | 0.03 |
| ^1Ag | 3 | 0.4521748 | 12.30430 | 99240.902 | 6.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5046852 | 13.73318 | 110765.606 | 9.79 |
| ^3Ag | 2 | 0.5638095 | 15.34204 | 123741.878 | 51.15 |
| ^3Ag | 3 | 0.6023978 | 16.39208 | 132211.034 | 94.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3897974 | 10.60693 | 85550.634 | 34.36 |
| ^1B3u | 2 | 0.4979212 | 13.54912 | 109281.069 | 31.48 |
| ^1B3u | 3 | 0.5239887 | 14.25846 | 115002.223 | 36.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3714689 | 10.10818 | 81527.989 | 86.58 |
| ^3B3u | 2 | 0.3810298 | 10.36835 | 83626.373 | 8.91 |
| ^3B3u | 3 | 0.4456711 | 12.12733 | 97813.496 | 34.49 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3897970 | 10.60692 | 85550.551 | 34.36 |
| ^1B2u | 2 | 0.4583287 | 12.47176 | 100591.523 | 0.06 |
| ^1B2u | 3 | 0.4979209 | 13.54912 | 109280.998 | 31.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3714689 | 10.10818 | 81527.989 | 86.58 |
| ^3B2u | 2 | 0.3810298 | 10.36835 | 83626.373 | 8.91 |
| ^3B2u | 3 | 0.4456711 | 12.12733 | 97813.496 | 34.49 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3752937 | 10.21226 | 82367.448 | 0.02 |
| ^1B1g | 2 | 0.4521762 | 12.30434 | 99241.203 | 3.68 |
| ^1B1g | 3 | 0.4542304 | 12.36024 | 99692.052 | 0.82 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3121974 | 8.49532 | 68519.412 | 0.23 |
| ^3B1g | 2 | 0.3719523 | 10.12134 | 81634.102 | 0.84 |
| ^3B1g | 3 | 0.4732827 | 12.87868 | 103873.548 | 10.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2019748 | 5.49601 | 44328.351 | 95.32 |
| ^1B1u | 2 | 0.3316273 | 9.02404 | 72783.772 | 95.59 |
| ^1B1u | 3 | 0.5877790 | 15.99428 | 129002.579 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0610789 | 1.66204 | 13405.269 | 99.42 |
| ^3B1u | 2 | 0.1267412 | 3.44880 | 27816.474 | 99.32 |
| ^3B1u | 3 | 0.3561845 | 9.69227 | 78173.461 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2018779 | 5.49338 | 44307.067 | 94.50 |
| ^1B2g | 2 | 0.4071179 | 11.07824 | 89352.040 | 95.89 |
| ^1B2g | 3 | 0.6181086 | 16.81959 | 135659.145 | 52.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1579987 | 4.29936 | 34676.705 | 98.78 |
| ^3B2g | 2 | 0.3583531 | 9.75128 | 78649.412 | 99.07 |
| ^3B2g | 3 | 0.6248242 | 17.00233 | 137133.057 | 78.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2018779 | 5.49338 | 44307.067 | 94.50 |
| ^1B3g | 2 | 0.4071179 | 11.07824 | 89352.040 | 95.89 |
| ^1B3g | 3 | 0.6181086 | 16.81959 | 135659.145 | 52.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1579987 | 4.29936 | 34676.705 | 98.78 |
| ^3B3g | 2 | 0.3583531 | 9.75128 | 78649.412 | 99.07 |
| ^3B3g | 3 | 0.6248242 | 17.00233 | 137133.057 | 78.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1794347 | 4.88267 | 39381.368 | 96.81 |
| ^1Au | 2 | 0.2019749 | 5.49602 | 44328.370 | 95.32 |
| ^1Au | 3 | 0.8237855 | 22.41634 | 180800.025 | 80.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1267409 | 3.44880 | 27816.422 | 99.32 |
| ^3Au | 2 | 0.1652834 | 4.49759 | 36275.513 | 98.90 |
| ^3Au | 3 | 0.7342844 | 19.98089 | 161156.795 | 3.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8332954861
2 ^1Ag -108.7718499549
3 ^1Ag -108.6949691780
1 ^3Ag -108.6424587593
2 ^3Ag -108.5833345168
3 ^3Ag -108.5447462027
1 ^1B3u -108.7573466270
2 ^1B3u -108.6492228079
3 ^1B3u -108.6231553149
1 ^3B3u -108.7756751476
2 ^3B3u -108.7661142048
3 ^3B3u -108.7014729174
1 ^1B2u -108.7573470046
2 ^1B2u -108.6888152936
3 ^1B2u -108.6492231351
1 ^3B2u -108.7756751473
2 ^3B2u -108.7661142054
3 ^3B2u -108.7014729185
1 ^1B1g -108.7718502905
2 ^1B1g -108.6949678039
3 ^1B1g -108.6929135852
1 ^3B1g -108.8349465861
2 ^3B1g -108.7751916619
3 ^3B1g -108.6738612904
1 ^1B1u -108.9451691712
2 ^1B1u -108.8155167298
3 ^1B1u -108.5593649987
1 ^3B1u -109.0860651020
2 ^3B1u -109.0204028175
3 ^3B1u -108.7909594998
1 ^1B2g -108.9452661499
2 ^1B2g -108.7400261492
3 ^1B2g -108.5290354492
1 ^3B2g -108.9891453048
2 ^3B2g -108.7887909088
3 ^3B2g -108.5223198145
1 ^1B3g -108.9452661499
2 ^1B3g -108.7400261492
3 ^1B3g -108.5290354492
1 ^3B3g -108.9891453048
2 ^3B3g -108.7887909088
3 ^3B3g -108.5223198145
1 ^1Au -108.9677092860
2 ^1Au -108.9451690862
3 ^1Au -108.3233584663
1 ^3Au -109.0204030553
2 ^3Au -108.9818606005
3 ^3Au -108.4128596075
Total SCF energy: -108.6748259918
Total RSTAR energy: -109.1471440013
Total CC3 energy: -109.1948185935
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2472448 | 6.72787 | 54263.958 | 0.72 |
| ^1Ag | 2 | 0.3160098 | 8.59906 | 69356.136 | 0.02 |
| ^1Ag | 3 | 0.3749181 | 10.20204 | 82285.005 | 0.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4170612 | 11.34881 | 91534.344 | 2.99 |
| ^3Ag | 2 | 0.4789940 | 13.03409 | 105127.021 | 14.17 |
| ^3Ag | 3 | 0.5836473 | 15.88185 | 128095.771 | 93.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3163359 | 8.60794 | 69427.701 | 13.17 |
| ^1B3u | 2 | 0.3731966 | 10.15520 | 81907.183 | 0.04 |
| ^1B3u | 3 | 0.4170996 | 11.34986 | 91542.786 | 3.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2930785 | 7.97507 | 64323.300 | 3.14 |
| ^3B3u | 2 | 0.3227201 | 8.78166 | 70828.885 | 40.58 |
| ^3B3u | 3 | 0.3456517 | 9.40566 | 75861.779 | 0.24 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3163359 | 8.60794 | 69427.700 | 13.17 |
| ^1B2u | 2 | 0.3731966 | 10.15520 | 81907.183 | 0.04 |
| ^1B2u | 3 | 0.4171013 | 11.34990 | 91543.163 | 3.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2930786 | 7.97507 | 64323.314 | 3.13 |
| ^3B2u | 2 | 0.3227082 | 8.78134 | 70826.256 | 40.56 |
| ^3B2u | 3 | 0.3865305 | 10.51803 | 84833.631 | 55.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3160098 | 8.59906 | 69356.129 | 0.02 |
| ^1B1g | 2 | 0.3749142 | 10.20193 | 82284.146 | 0.19 |
| ^1B1g | 3 | 0.3870183 | 10.53130 | 84940.698 | 1.75 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2496273 | 6.79270 | 54786.856 | 0.21 |
| ^3B1g | 2 | 0.3012231 | 8.19670 | 66110.833 | 0.61 |
| ^3B1g | 3 | 0.3983783 | 10.84043 | 87433.939 | 3.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1818514 | 4.94843 | 39911.772 | 95.93 |
| ^1B1u | 2 | 0.2636986 | 7.17560 | 57875.157 | 96.32 |
| ^1B1u | 3 | 0.5079715 | 13.82261 | 111486.862 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0673284 | 1.83210 | 14776.873 | 99.36 |
| ^3B1u | 2 | 0.1211896 | 3.29774 | 26598.043 | 99.34 |
| ^3B1u | 3 | 0.3488123 | 9.49166 | 76555.443 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1920971 | 5.22723 | 42160.433 | 94.10 |
| ^1B2g | 2 | 0.3869995 | 10.53079 | 84936.581 | 95.39 |
| ^1B2g | 3 | 0.5524440 | 15.03277 | 121247.453 | 35.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1516528 | 4.12668 | 33283.944 | 98.70 |
| ^3B2g | 2 | 0.3449489 | 9.38654 | 75707.527 | 98.98 |
| ^3B2g | 3 | 0.5439260 | 14.80098 | 119377.955 | 18.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1920971 | 5.22723 | 42160.433 | 94.10 |
| ^1B3g | 2 | 0.3869995 | 10.53079 | 84936.581 | 95.39 |
| ^1B3g | 3 | 0.5524440 | 15.03277 | 121247.453 | 35.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1516528 | 4.12668 | 33283.944 | 98.70 |
| ^3B3g | 2 | 0.3449489 | 9.38654 | 75707.527 | 98.98 |
| ^3B3g | 3 | 0.5439260 | 14.80098 | 119377.955 | 18.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1620789 | 4.41039 | 35572.216 | 97.39 |
| ^1Au | 2 | 0.1818517 | 4.94844 | 39911.831 | 95.93 |
| ^1Au | 3 | 0.7656015 | 20.83308 | 168030.113 | 0.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1211902 | 3.29775 | 26598.180 | 99.34 |
| ^3Au | 2 | 0.1516733 | 4.12724 | 33288.452 | 98.87 |
| ^3Au | 3 | 0.6238558 | 16.97598 | 136920.517 | 1.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9475738070
2 ^1Ag -108.8788087838
3 ^1Ag -108.8199005202
1 ^3Ag -108.7777574322
2 ^3Ag -108.7158246391
3 ^3Ag -108.6111713124
1 ^1B3u -108.8784827109
2 ^1B3u -108.8216220052
3 ^1B3u -108.7777189646
1 ^3B3u -108.9017400695
2 ^3B3u -108.8720984454
3 ^3B3u -108.8491668914
1 ^1B2u -108.8784827114
2 ^1B2u -108.8216220037
3 ^1B2u -108.7777172484
1 ^3B2u -108.9017400093
2 ^3B2u -108.8721104220
3 ^3B2u -108.8082881286
1 ^1B1g -108.8788088161
2 ^1B1g -108.8199044336
3 ^1B1g -108.8078002932
1 ^3B1g -108.9451913074
2 ^3B1g -108.8935954711
3 ^3B1g -108.7964402498
1 ^1B1u -109.0129671782
2 ^1B1u -108.9311199723
3 ^1B1u -108.6868470701
1 ^3B1u -109.1274902055
2 ^3B1u -109.0736289897
3 ^3B1u -108.8460063266
1 ^1B2g -109.0027215265
2 ^1B2g -108.8078190538
3 ^1B2g -108.6423745456
1 ^3B2g -109.0431657828
2 ^3B2g -108.8498697145
3 ^3B2g -108.6508926058
1 ^1B3g -109.0027215265
2 ^1B3g -108.8078190538
3 ^1B3g -108.6423745456
1 ^3B3g -109.0431657828
2 ^3B3g -108.8498697145
3 ^3B3g -108.6508926058
1 ^1Au -109.0327396485
2 ^1Au -109.0129669114
3 ^1Au -108.4292170574
1 ^3Au -109.0736283676
2 ^3Au -109.0431452451
3 ^3Au -108.5709628114
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9114.746 1979.555
Date and time (Linux) : Wed Oct 9 10:06:48 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 31 minutes 55 seconds
Total wall time used in DALTON: 33 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 10:06:48 2019
Host name : nazare024.cluster
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