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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 09:30:29 2019
Host name : nazare086.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 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.20000000 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 1.2000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
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: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.293229 0.000000 1.000000 0.000000
IC 11.293229 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44750.62 MHz ( 1.492720 cm-1)
@ Nuclear repulsion energy : 20.416666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.682495 -1.298979 -0.508019
Huckel EHT eigenvalues for symmetry : 2
-0.619055
Huckel EHT eigenvalues for symmetry : 3
-0.619055
Huckel EHT eigenvalues for symmetry : 5
-15.681787 -0.832970 -0.273349
Huckel EHT eigenvalues for symmetry : 6
-0.398345
Huckel EHT eigenvalues for symmetry : 7
-0.398345
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:30:29 2019
Host name : nazare086.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 -108.662418975 2.30D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012174
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.883743233 4.06D-01 -2.21D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006259
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.891401200 8.69D-02 -7.66D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009667
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.892035613 1.87D-02 -6.34D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008967
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.892070542 3.27D-03 -3.49D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009118
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.892071706 3.32D-04 -1.16D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009095
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.892071714 2.66D-05 -8.38D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009098
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.892071714 3.86D-06 -6.62D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009097
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.892071714 5.02D-07 -1.56D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.892071714266 5.02D-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 -15.73721643 -1.35323408 -0.61411048 0.39228773 0.56367011
1.06162878 1.63324285 1.98469605 2.91480379 3.80574491
4.28158801 4.74647414 5.66481155 6.53864418 8.49264198
11.58156339
2 B3u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952
4.03958202 5.18036161 5.45479318
3 B2u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952
4.03958202 5.18036161 5.45479318
4 B1g 1.06162878 3.80574491 4.74647414
5 B1u -15.73566852 -0.83098193 0.38239497 0.64976885 0.85942455
1.44896130 1.79982114 2.05393609 4.42404363 4.58904160
4.80131743 5.01999036 6.22240874 9.40720545 11.91005385
13.59448892
6 B2g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324
4.97180883 5.84769818 6.24940495
7 B3g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324
4.97180883 5.84769818 6.24940495
8 Au 1.44896130 4.80131743 5.01999036
E(LUMO) : 0.08347545 au (symmetry 7)
- E(HOMO) : -0.54911997 au (symmetry 2)
------------------------------------------
gap : 0.63259542 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.165 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.892071714266
@ Nuclear repulsion: 20.416666666667
@ Electronic energy: -129.308738380932
@ Final gradient norm: 0.000000502384
Date and time (Linux) : Wed Oct 9 09:30:29 2019
Host name : nazare086.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 0.7046 -0.0148 0.0070 0.0290 0.0425 -0.0000 -0.2763
2 N :s -0.0092 0.6150 0.2533 -0.1995 0.1180 -0.0000 -1.4307
3 N :s 0.0030 0.0019 -0.0105 -0.5654 0.0385 0.0000 0.7964
4 N :s 0.0003 -0.1066 0.1685 2.2358 0.0465 0.0000 -1.3553
5 N :pz -0.0044 -0.2603 0.6843 -0.1357 -0.0174 0.0000 0.1997
6 N :pz 0.0032 0.0304 -0.0395 -0.0691 -0.9483 -0.0000 -0.7280
7 N :pz 0.0013 0.0643 -0.0660 -0.0012 1.1957 0.0000 0.6389
8 N :dxx 0.0007 -0.0022 0.0018 -0.0612 -0.0064 0.0053 0.1044
9 N :dyy 0.0007 -0.0022 0.0018 -0.0612 -0.0064 -0.0053 0.1044
10 N :dzz 0.0010 0.0100 -0.0109 -0.0690 0.0235 0.0000 0.1061
11 N :dxx 0.0014 -0.0040 -0.0043 -0.4157 0.0387 -0.3168 0.8614
12 N :dyy 0.0014 -0.0040 -0.0043 -0.4157 0.0387 0.3168 0.8614
13 N :dzz 0.0013 0.0118 -0.0207 -0.4380 0.0252 0.0000 0.2503
14 N :fxxz -0.0002 0.0002 -0.0001 -0.0036 0.0627 0.0050 0.0376
15 N :fyyz -0.0002 0.0002 -0.0001 -0.0036 0.0627 -0.0050 0.0376
16 N :fzzz -0.0001 -0.0033 0.0030 0.0071 0.0627 -0.0000 0.0408
Orbital 8 9 10 11 12 13
1 N :s 0.5349 0.1077 -0.0000 0.0809 0.0000 -0.1302
2 N :s 2.4807 0.4841 -0.0000 0.4978 0.0000 -0.5212
3 N :s -0.4805 0.0472 0.0000 -0.2228 -0.0000 0.0962
4 N :s -0.0263 -0.3231 -0.0000 0.2806 -0.0000 0.2018
5 N :pz 0.7324 -2.8430 0.0000 -0.8219 -0.0000 -0.3363
6 N :pz -1.4755 4.1181 -0.0000 0.5581 0.0000 3.6888
7 N :pz 0.4005 0.3924 0.0000 0.0235 -0.0000 -0.5826
8 N :dxx -0.0811 -0.0121 0.0330 0.1383 -0.4103 0.1476
9 N :dyy -0.0811 -0.0121 -0.0330 0.1383 0.4103 0.1476
10 N :dzz -0.0715 0.0049 0.0000 -0.4145 -0.0000 -0.2720
11 N :dxx -0.2621 0.0471 -0.0627 -0.3094 0.1830 -0.0887
12 N :dyy -0.2621 0.0471 0.0627 -0.3094 -0.1830 -0.0887
13 N :dzz -0.8489 -0.1851 0.0000 0.1025 -0.0000 0.2387
14 N :fxxz 0.0907 -0.2094 -0.3214 -0.0779 -0.0208 -0.4722
15 N :fyyz 0.0907 -0.2094 0.3214 -0.0779 0.0208 -0.4722
16 N :fzzz 0.0804 -0.3368 -0.0000 0.0914 0.0000 -0.5926
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386
2 N :px -0.0158 -1.0799 0.3002 4.7743 -0.4000 0.0000 -0.4731
3 N :px 0.0041 0.8416 -0.1364 0.4287 0.1167 0.0000 0.0548
4 N :dxz -0.0135 0.0065 0.0078 0.0123 -0.3875 -0.0000 0.7626
5 N :dxz -0.0380 0.0689 0.6087 0.0881 0.2481 0.0000 -0.3820
6 N :fxxx 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078
7 N :fxyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078
8 N :fxzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819
Orbital 8
1 N :px -0.8589
2 N :px 4.7548
3 N :px -0.2167
4 N :dxz 0.0121
5 N :dxz 0.0300
6 N :fxxx -0.7055
7 N :fxyy -0.7055
8 N :fxzz -0.5908
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386
2 N :py -0.0158 -1.0799 0.3002 4.7743 -0.4000 -0.0000 -0.4731
3 N :py 0.0041 0.8416 -0.1364 0.4287 0.1167 -0.0000 0.0548
4 N :dyz -0.0135 0.0065 0.0078 0.0123 -0.3875 0.0000 0.7626
5 N :dyz -0.0380 0.0689 0.6087 0.0881 0.2481 -0.0000 -0.3820
6 N :fxxy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078
7 N :fyyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078
8 N :fyzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819
Orbital 8
1 N :py -0.8589
2 N :py 4.7548
3 N :py -0.2167
4 N :dyz 0.0121
5 N :dyz 0.0300
6 N :fxxy -0.7055
7 N :fyyy -0.7055
8 N :fyzz -0.5908
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0106 -0.0659 0.8206
2 N :dxy 0.6336 0.1254 -0.3661
3 N :fxyz -0.0099 0.6428 0.0416
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7036 0.0027 -0.0099 -0.0427 0.0821 -0.0000 -0.1183
2 N :s -0.0133 0.6838 -0.3987 -0.0592 0.6671 -0.0000 -0.7730
3 N :s 0.0037 0.0107 -0.1511 -0.6674 0.7552 0.0000 0.9268
4 N :s -0.0024 0.0127 -2.3249 5.8844 -10.4057 -0.0000 -0.4058
5 N :pz -0.0049 0.2792 0.1750 -0.6190 -0.6220 -0.0000 -0.7687
6 N :pz 0.0085 -0.0267 0.0410 -0.1325 0.2305 0.0000 -0.7853
7 N :pz 0.0033 -0.0292 2.2370 -1.3663 4.4775 -0.0000 -0.7223
8 N :dxx 0.0008 0.0022 -0.0240 -0.0620 0.0714 0.0077 0.1078
9 N :dyy 0.0008 0.0022 -0.0240 -0.0620 0.0714 -0.0077 0.1078
10 N :dzz 0.0009 -0.0010 -0.0048 -0.0703 0.0605 0.0000 0.0903
11 N :dxx 0.0017 0.0055 -0.0723 -0.4851 0.6807 -0.4147 0.5522
12 N :dyy 0.0017 0.0055 -0.0723 -0.4851 0.6807 0.4147 0.5522
13 N :dzz 0.0003 0.0018 -0.2837 -0.5608 0.1196 0.0000 1.5893
14 N :fxxz -0.0004 0.0012 0.0075 0.0136 -0.0153 -0.0034 -0.0092
15 N :fyyz -0.0004 0.0012 0.0075 0.0136 -0.0153 0.0034 -0.0092
16 N :fzzz -0.0003 0.0009 0.0246 0.0028 0.0522 0.0000 -0.0615
Orbital 8 9 10 11 12
1 N :s 0.3736 -0.0386 -0.0365 0.0000 0.0000
2 N :s 1.9574 -0.1501 -0.3718 -0.0000 0.0000
3 N :s -0.9961 0.5332 -0.3443 0.0000 0.0000
4 N :s 7.5978 -0.4261 -2.3992 -0.0000 -0.0000
5 N :pz -0.5275 2.3062 -0.7413 -0.0000 0.0000
6 N :pz -0.0343 -3.8699 0.8549 0.0000 -0.0000
7 N :pz -2.7716 -0.8161 1.7836 -0.0000 0.0000
8 N :dxx -0.1138 0.0337 -0.1717 0.3592 -0.2182
9 N :dyy -0.1138 0.0337 -0.1717 -0.3592 0.2182
10 N :dzz -0.1158 0.0409 0.1611 0.0000 0.0000
11 N :dxx -1.1422 0.2912 0.1480 -0.1690 0.2164
12 N :dyy -1.1422 0.2912 0.1480 0.1690 -0.2164
13 N :dzz -0.1445 0.7982 -1.0466 0.0000 0.0000
14 N :fxxz -0.0242 -0.0941 0.0530 -0.1945 -0.3645
15 N :fyyz -0.0242 -0.0941 0.0530 0.1945 0.3645
16 N :fzzz -0.0549 0.2712 0.4051 0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333
2 N :px -0.1104 -1.0474 0.3696 5.1263 0.0000 -0.3616 5.3551
3 N :px 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518
4 N :dxz 0.0088 0.0151 -0.0339 0.0003 0.0000 0.8059 0.2729
5 N :dxz 0.0093 -0.1037 1.3535 -0.4272 -0.0000 -0.9863 -0.1748
6 N :fxxx 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763
7 N :fxyy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763
8 N :fxzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670
Orbital 8
1 N :px 1.5344
2 N :px -4.1550
3 N :px -0.3387
4 N :dxz 0.1407
5 N :dxz 1.0700
6 N :fxxx 0.5225
7 N :fxyy 0.5225
8 N :fxzz -0.3351
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333
2 N :py -0.1104 -1.0474 0.3696 5.1263 -0.0000 -0.3616 5.3551
3 N :py 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518
4 N :dyz 0.0088 0.0151 -0.0339 0.0003 -0.0000 0.8059 0.2729
5 N :dyz 0.0093 -0.1037 1.3535 -0.4272 0.0000 -0.9863 -0.1748
6 N :fxxy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763
7 N :fyyy 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763
8 N :fyzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670
Orbital 8
1 N :py 1.5344
2 N :py -4.1550
3 N :py -0.3387
4 N :dyz 0.1407
5 N :dyz 1.0700
6 N :fxxy 0.5225
7 N :fyyy 0.5225
8 N :fyzz -0.3351
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0155 -0.7183 0.4364
2 N :dxy 0.8293 0.3380 -0.4329
3 N :fxyz 0.0068 0.3889 0.7290
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:30:29 2019
Host name : nazare086.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 -15.7372
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7357
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 : -109.3236455090422652
Iter. 1: Coupled cluster CC2 energy : -109.3229729057192827
Iter. 2: Coupled cluster CC2 energy : -109.3351328917150340
Iter. 3: Coupled cluster CC2 energy : -109.3377209180342504
Iter. 4: Coupled cluster CC2 energy : -109.3376496528020851
Iter. 5: Coupled cluster CC2 energy : -109.3376555734927820
Iter. 6: Coupled cluster CC2 energy : -109.3376606282235741
Iter. 7: Coupled cluster CC2 energy : -109.3376609334338951
Iter. 8: Coupled cluster CC2 energy : -109.3376608666212917
Iter. 9: Coupled cluster CC2 energy : -109.3376607982170441
Iter. 10: Coupled cluster CC2 energy : -109.3376608026879921
CC2 energy converged to within 0.10D-07 is -109.337660802688
Final 2-norm of the CC vector function: 3.09637578D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8920717143
Total MP2 energy: -109.3236455090
Total CC2 energy: -109.3376608027
+--------------------------------------------+
! 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. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6473316058 17.6147890377
2 0.7768133415 21.1381662945
3 0.7866396333 21.4055532959
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.690329196850726
@@ 1 2 -108.560847461206876
@@ 1 3 -108.551021169409537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8046 %
Double Excitation Contribution : 6.1954 %
||T1||/||T2|| : 3.8911
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 | | 0.958482 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111791 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193706
Printed all double excitations greater than 0.049781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7672 %
Double Excitation Contribution : 8.2328 %
||T1||/||T2|| : 3.3386
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 | | -0.316093 |
| 3 3 | 1 1 | 34 | | -0.316093 |
| 5 5 | 1 1 | 41 | | 0.829108 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.062522 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.059023 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.122640 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.059023 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.122640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5288 %
Double Excitation Contribution : 7.4712 %
||T1||/||T2|| : 3.5192
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 | | -0.803392 |
| 2 2 | 1 1 | 27 | | 0.294862 |
| 3 3 | 1 1 | 34 | | 0.294862 |
| 5 5 | 1 1 | 41 | | 0.304848 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.093714 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.093714 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.100020 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.100020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192384
Printed all double excitations greater than 0.054667
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6113075587 16.6345248495
2 0.7339027558 19.9705098603
3 0.7717372842 21.0000397497
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.726353244014575
@@ 1 2 -108.603758046908240
@@ 1 3 -108.565923518483075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0066 %
Double Excitation Contribution (+/-): 0.7131 % / 1.2803 %
||T1||/||T2|| : 7.0118
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 | | 0.970370 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.039770 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.039770 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.032154 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052663 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2982 %
Double Excitation Contribution (+/-): 0.6849 % / 1.0169 %
||T1||/||T2|| : 7.6002
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 | | -0.342961 |
| 2 2 | 1 1 | 27 | | -0.418651 |
| 3 3 | 1 1 | 34 | | -0.418651 |
| 5 5 | 1 1 | 41 | | -0.682670 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.032244 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.042331 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.032244 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.042331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6252 %
Double Excitation Contribution (+/-): 0.5268 % / 0.8480 %
||T1||/||T2|| : 8.4699
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 | | -0.598438 |
| 2 2 | 1 1 | 27 | | 0.502395 |
| 3 3 | 1 1 | 34 | | 0.502395 |
| 5 5 | 1 1 | 41 | | -0.317945 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.036264 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.025004 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.025004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023450
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4863459785 13.2341472788
2 0.6787422064 18.4695149566
3 0.7548467367 20.5404245726
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851314824228922
@@ 2 2 -108.658918596334814
@@ 2 3 -108.582814065965692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2339 %
Double Excitation Contribution : 10.7661 %
||T1||/||T2|| : 2.8790
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 | | 0.931330 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.189119 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152643 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.086688 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.073863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188927
Printed all double excitations greater than 0.065624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6527 %
Double Excitation Contribution : 3.3473 %
||T1||/||T2|| : 5.3736
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 | | 0.980260 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068110 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048212 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.044324 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.040457 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.047824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5919 %
Double Excitation Contribution : 6.4081 %
||T1||/||T2|| : 3.8217
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 | | -0.959370 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.073954 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.062445 |
| 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.057713 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.100853 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050629
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3981444798 10.8340624100
2 0.6530350675 17.7699881230
3 0.7465879881 20.3156925916
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.939516322921037
@@ 2 2 -108.684625735236025
@@ 2 3 -108.591072814554579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7728 %
Double Excitation Contribution (+/-): 0.5704 % / 1.6567 %
||T1||/||T2|| : 6.6257
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 | | 0.974518 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.051270 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.050905 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.067773 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.034148 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.030530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0138 %
Double Excitation Contribution (+/-): 0.3090 % / 0.6772 %
||T1||/||T2|| : 10.0199
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 | | 0.974483 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023348 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.021100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6463 %
Double Excitation Contribution (+/-): 0.7083 % / 1.6454 %
||T1||/||T2|| : 6.4409
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 | | -0.969829 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.036429 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038143 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.035092 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.036446 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048978 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4863459785 13.2341472788
2 0.6787422064 18.4695149566
3 0.7548467367 20.5404245726
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851314824228922
@@ 3 2 -108.658918596334814
@@ 3 3 -108.582814065965721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2339 %
Double Excitation Contribution : 10.7661 %
||T1||/||T2|| : 2.8790
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 | | 0.931330 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152643 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.189119 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.073863 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.086688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188927
Printed all double excitations greater than 0.065624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6527 %
Double Excitation Contribution : 3.3473 %
||T1||/||T2|| : 5.3736
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 | | 0.980260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068110 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048212 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.040457 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.044324 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.047824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5919 %
Double Excitation Contribution : 6.4081 %
||T1||/||T2|| : 3.8217
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 | | -0.959370 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.062445 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.073954 |
| 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.057713 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.099930 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.100853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193486
Printed all double excitations greater than 0.050629
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3981444798 10.8340624100
2 0.6530350675 17.7699881230
3 0.7465879881 20.3156925916
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.939516322921037
@@ 3 2 -108.684625735236025
@@ 3 3 -108.591072814554593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7728 %
Double Excitation Contribution (+/-): 0.5704 % / 1.6567 %
||T1||/||T2|| : 6.6257
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 | | 0.974518 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.067773 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.051270 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.030530 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.034148 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.050905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0138 %
Double Excitation Contribution (+/-): 0.3090 % / 0.6772 %
||T1||/||T2|| : 10.0199
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 | | 0.974483 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023348 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.021100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6463 %
Double Excitation Contribution (+/-): 0.7083 % / 1.6454 %
||T1||/||T2|| : 6.4409
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 | | -0.969829 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.036429 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038143 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.035092 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.036446 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.049837 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7868687243 21.4117871808
2 0.7923839405 21.5618638477
3 1.2070835668 32.8464147101
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.550792078350241
@@ 4 2 -108.545276862151766
@@ 4 3 -108.130577235875379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1997 %
Double Excitation Contribution : 5.8003 %
||T1||/||T2|| : 4.0299
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 | | 0.684610 |
| 3 2 | 1 1 | 7 | | 0.684568 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.072077 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.051182 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.060878 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.061084 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.072081 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.061089 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.060884 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.051188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194113
Printed all double excitations greater than 0.048168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7951 %
Double Excitation Contribution : 5.2049 %
||T1||/||T2|| : 4.2676
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 | | 0.686855 |
| 3 2 | 1 1 | 7 | | -0.686822 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.061684 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.051635 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.055045 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.061684 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.061688 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.061688 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.055046 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.051635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194726
Printed all double excitations greater than 0.045629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7196 %
Double Excitation Contribution : 11.2804 %
||T1||/||T2|| : 2.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.935703 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.182188 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.086962 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.076309 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.086971 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.076314 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.094748 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.094748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.188382
Printed all double excitations greater than 0.067173
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7770755589 21.1453015922
2 0.7925284045 21.5657949119
3 1.2027881569 32.7295306612
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.560585243833145
@@ 4 2 -108.545132398198319
@@ 4 3 -108.134872645764418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution (+/-): 0.2350 % / 1.1413 %
||T1||/||T2|| : 8.4652
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 | | 0.700485 |
| 3 2 | 1 1 | 7 | | 0.700476 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.030346 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.027659 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.024942 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.030347 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.024943 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.027660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3763 %
Double Excitation Contribution (+/-): 0.2446 % / 1.3791 %
||T1||/||T2|| : 7.7838
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 | | -0.699680 |
| 3 2 | 1 1 | 7 | | 0.699710 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.037081 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.031279 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.025805 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.037081 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.025806 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.031278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3496 %
Double Excitation Contribution (+/-): 0.5472 % / 4.1032 %
||T1||/||T2|| : 4.5281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.944494 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.091038 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.077767 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.091067 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.077774 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.046037 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.046037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043130
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 29
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 0.3150410166 8.5727021447
2 0.4846219553 13.1872342224
3 0.6378973582 17.3580701002
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.022619786086054
@@ 5 2 -108.853038847382166
@@ 5 3 -108.699763444497520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5602 %
Double Excitation Contribution : 2.4398 %
||T1||/||T2|| : 6.3235
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 | | 0.692055 |
| 7 3 | 1 1 | 37 | | -0.692055 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035076 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035076 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.035554 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.035554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1083 %
Double Excitation Contribution : 2.8917 %
||T1||/||T2|| : 5.7950
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 | | -0.249381 |
| 5 1 | 2 2 | 16 | | 0.273988 |
| 6 2 | 1 1 | 29 | | 0.625256 |
| 7 3 | 1 1 | 37 | | 0.625256 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034466 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034466 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036373 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2487 %
Double Excitation Contribution : 5.7513 %
||T1||/||T2|| : 4.0481
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 | | 0.936574 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058707 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065476 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101094 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.194164
Printed all double excitations greater than 0.047964
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 29
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 0.2090945893 5.6897532049
2 0.2519082672 6.8547726440
3 0.5873908650 15.9837185086
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.128566213416022
@@ 5 2 -109.085752535503275
@@ 5 3 -108.750269937700097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4628 %
Double Excitation Contribution (+/-): 0.1786 % / 0.3586 %
||T1||/||T2|| : 13.6071
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 | | 0.691587 |
| 7 3 | 1 1 | 37 | | 0.691587 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003513 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003504 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003504 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003513 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | -0.003099 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005697 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005782 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003284 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003170 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003099 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003170 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005697 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005782 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003284 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006113 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004086 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011115 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006196 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004073 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.002978 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004479 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.002986 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003811 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003868 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004536 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013173 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003069 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.002986 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003811 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003868 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004536 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003391 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003309 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007655 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011115 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011528 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006196 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004452 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004073 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009350 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.002945 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.002978 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004698 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013173 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006113 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004086 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003069 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004479 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004107 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003544 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004107 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003544 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003267 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002996 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005002 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004705 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004705 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009354 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003533 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009354 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003533 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003214 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003961 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004061 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006761 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003752 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003326 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003207 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009427 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007351 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003855 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004598 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004007 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009427 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008011 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003207 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003697 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003267 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002996 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005002 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009354 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004705 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003533 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009354 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003533 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003961 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003214 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004705 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009427 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003207 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003326 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004061 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006761 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003752 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008011 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003207 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007351 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003855 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004598 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004007 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009427 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003697 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.002986 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.002986 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007655 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011528 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004452 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009350 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.002945 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004698 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003391 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.002932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4311 %
Double Excitation Contribution (+/-): 0.1378 % / 0.4311 %
||T1||/||T2|| : 13.2203
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 | | -0.694513 |
| 7 3 | 1 1 | 37 | | 0.694513 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003169 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003543 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003543 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003169 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003051 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005602 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006049 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003256 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003325 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003051 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003325 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005602 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006049 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003256 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006294 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004107 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008397 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013568 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004737 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011164 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003325 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005326 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004318 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003137 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003636 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004081 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004705 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013475 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003197 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003804 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003979 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003137 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003636 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004081 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004705 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003804 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003979 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.010511 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008397 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007440 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013568 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004369 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004737 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011164 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003285 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003325 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005326 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013475 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006294 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004107 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003197 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004318 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003759 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003476 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003759 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003476 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003304 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005006 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003045 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004364 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009324 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003548 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003663 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003328 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004134 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.004075 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006984 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003858 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.003489 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003830 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003141 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009103 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003858 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008224 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004170 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003864 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005072 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004345 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003913 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003650 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003304 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005006 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003663 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004364 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003045 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009324 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003548 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004134 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003328 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003913 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003489 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004075 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006984 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004170 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003858 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003830 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003858 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003141 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008224 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003864 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005072 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.004345 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009103 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003650 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004859 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004715 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003672 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004666 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004835 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004859 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004715 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010511 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007440 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004369 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003285 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003672 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004666 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.003017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2388 %
Double Excitation Contribution (+/-): 0.5962 % / 1.1650 %
||T1||/||T2|| : 7.4685
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 | | 0.937918 |
| 5 1 | 2 2 | 16 | | -0.239028 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048764 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048764 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.037069 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.037069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026542
*******************************************************************************
--------------------------
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 0.2786869768 7.5834584003
2 0.6694706993 18.2172244154
3 0.8486702574 23.0934924415
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.058973825879022
@@ 6 2 -108.668190103407696
@@ 6 3 -108.488990545293646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7100 %
Double Excitation Contribution : 5.2900 %
||T1||/||T2|| : 4.2312
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 | | 0.962209 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064489 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.122140 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.100043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194638
Printed all double excitations greater than 0.046000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8895 %
Double Excitation Contribution : 3.1105 %
||T1||/||T2|| : 5.5811
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 | | 0.942526 |
| 5 2 | 2 1 | 18 | | -0.200112 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.040929 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.047932 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.039100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3223 %
Double Excitation Contribution : 4.6777 %
||T1||/||T2|| : 4.5142
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 | | 0.225066 |
| 5 2 | 2 1 | 18 | | 0.909302 |
| 5 2 | 3 1 | 19 | | 0.237812 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.046576 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.071832 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.045724 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.084634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043256
*******************************************************************************
--------------------------
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 0.2375302122 6.4635258664
2 0.6310449129 17.1716055785
3 0.8187682224 22.2798166774
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.100130590461021
@@ 6 2 -108.706615889795017
@@ 6 3 -108.518892580332945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.4247 % / 0.9610 %
||T1||/||T2|| : 8.4360
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 | | 0.980597 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023557 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.037549 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048899 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.037429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2111 %
Double Excitation Contribution (+/-): 0.2045 % / 0.5844 %
||T1||/||T2|| : 11.2146
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 | | 0.904166 |
| 5 2 | 2 1 | 18 | | -0.293635 |
| 5 2 | 3 1 | 19 | | -0.249220 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.018275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4025 %
Double Excitation Contribution (+/-): 0.4426 % / 1.1549 %
||T1||/||T2|| : 7.8485
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 | | 0.340376 |
| 5 2 | 2 1 | 18 | | 0.773405 |
| 5 2 | 3 1 | 19 | | 0.208419 |
| 6 1 | 1 1 | 1 | | 0.340019 |
| 6 1 | 2 2 | 10 | | 0.313090 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.027482 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.032661 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030018 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.027850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025278
*******************************************************************************
--------------------------
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 0.2786869768 7.5834584003
2 0.6694706993 18.2172244154
3 0.8486702574 23.0934924415
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.058973825879022
@@ 7 2 -108.668190103407696
@@ 7 3 -108.488990545293646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7100 %
Double Excitation Contribution : 5.2900 %
||T1||/||T2|| : 4.2312
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 | | 0.962209 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064489 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.100043 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.122140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194638
Printed all double excitations greater than 0.046000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8895 %
Double Excitation Contribution : 3.1105 %
||T1||/||T2|| : 5.5811
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 | | 0.942526 |
| 5 3 | 2 1 | 21 | | -0.200112 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.040929 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.039100 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.047932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3223 %
Double Excitation Contribution : 4.6777 %
||T1||/||T2|| : 4.5142
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 | | 0.225066 |
| 5 3 | 2 1 | 21 | | 0.909302 |
| 5 3 | 3 1 | 22 | | 0.237812 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.084634 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.046576 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.071832 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.045724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043256
*******************************************************************************
--------------------------
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 0.2375302122 6.4635258664
2 0.6310449129 17.1716055785
3 0.8187682224 22.2798166774
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.100130590461021
@@ 7 2 -108.706615889795017
@@ 7 3 -108.518892580332931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.4247 % / 0.9610 %
||T1||/||T2|| : 8.4360
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 | | 0.980597 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.023557 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.037429 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048899 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2111 %
Double Excitation Contribution (+/-): 0.2045 % / 0.5844 %
||T1||/||T2|| : 11.2146
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 | | 0.904166 |
| 5 3 | 2 1 | 21 | | -0.293635 |
| 5 3 | 3 1 | 22 | | -0.249220 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.018275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4025 %
Double Excitation Contribution (+/-): 0.4426 % / 1.1549 %
||T1||/||T2|| : 7.8485
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 | | 0.340376 |
| 5 3 | 2 1 | 21 | | 0.773405 |
| 5 3 | 3 1 | 22 | | 0.208419 |
| 7 1 | 1 1 | 1 | | 0.340019 |
| 7 1 | 2 2 | 10 | | 0.313090 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030018 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.027850 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.032661 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.027482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025278
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2910639457 7.9202528571
2 0.3150411401 8.5727055041
3 0.9237267096 25.1358824002
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.046596856950785
@@ 8 2 -109.022619662627875
@@ 8 3 -108.413934093078808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9676 %
Double Excitation Contribution : 2.0324 %
||T1||/||T2|| : 6.9428
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 | | 0.691944 |
| 7 2 | 1 1 | 7 | | -0.691936 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006345 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006346 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007088 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007088 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.011176 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.012299 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | 0.006459 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.011176 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.012300 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | -0.006460 |
| 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | 0.005841 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.009546 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.023449 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.019835 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.008551 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.007374 |
| 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.006004 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006767 |
| 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | -0.005841 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019940 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.024211 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.009635 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.007374 |
| 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.006004 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006767 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.009813 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012363 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.006514 |
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | 0.006296 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011619 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.007289 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.006483 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011619 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.007288 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.006483 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012363 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.006514 |
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | -0.006296 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007084 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.009547 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019939 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.024211 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.009634 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.007374 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.023450 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.019836 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.008552 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.007374 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.009812 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.007608 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007084 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.007608 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.006732 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.006200 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.010362 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.019700 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.009663 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007253 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.019700 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007253 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008658 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.005805 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.009663 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007709 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007709 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.008467 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.008467 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006004 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.019521 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.006440 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006004 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019521 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.006440 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.007516 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.006732 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.006199 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.010362 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.009663 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.009663 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.019699 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007253 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.019700 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007253 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008658 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.005805 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006004 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006004 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007709 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.008467 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.006440 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007709 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.008467 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019522 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.019522 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.006440 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.007516 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.009546 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011313 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007374 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013589 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.006938 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.007374 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.014333 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.005912 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009812 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.007525 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009779 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009026 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.009547 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.006938 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.007374 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011313 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007374 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.005913 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009812 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.007525 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009779 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009026 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.014333 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.005703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5602 %
Double Excitation Contribution : 2.4398 %
||T1||/||T2|| : 6.3236
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 | | 0.692053 |
| 7 2 | 1 1 | 7 | | 0.692058 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.035551 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.035552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5281 %
Double Excitation Contribution : 5.4719 %
||T1||/||T2|| : 4.1563
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 | | 0.680485 |
| 7 2 | 2 1 | 8 | | 0.680557 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.062478 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.074185 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.074193 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.062471 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.052829 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.052823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194451
Printed all double excitations greater than 0.046784
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2519082995 6.8547735238
2 0.2889969093 7.8640059336
3 0.9157093760 24.9177196553
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.085752503171392
@@ 8 2 -109.048663893419047
@@ 8 3 -108.421951426678064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4311 %
Double Excitation Contribution (+/-): 0.1378 % / 0.4310 %
||T1||/||T2|| : 13.2205
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 | | 0.694510 |
| 7 2 | 1 1 | 7 | | 0.694517 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003168 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003168 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003543 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003543 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005603 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006049 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003256 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005602 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006049 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003256 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003138 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009942 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009118 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004242 |
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | -0.003051 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.003325 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011930 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010744 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004603 |
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | -0.003051 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.003325 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004421 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003061 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006009 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003461 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003232 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006009 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003285 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003461 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003232 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004421 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003061 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003476 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003138 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010511 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011931 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007440 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010745 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004370 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004602 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009941 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009117 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004242 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003760 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003476 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003759 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003304 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005006 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009324 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003548 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003044 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003663 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003328 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004133 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004365 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004075 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006984 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.003488 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003858 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004169 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008224 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003864 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005071 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003858 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009103 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003913 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004666 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.004345 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003830 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003141 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003650 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003304 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005006 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003044 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004365 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003663 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009324 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003548 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004133 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003328 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.003488 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004075 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006984 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003858 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003858 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004169 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003830 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008223 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003864 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005072 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.004344 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003913 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004666 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009103 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003141 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003650 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004858 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004715 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004386 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003896 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004964 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003378 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003672 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006932 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004835 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003636 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004081 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004705 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004318 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004858 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004715 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010510 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007440 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003377 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004370 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003672 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004385 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003896 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004835 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003636 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004081 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004705 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004318 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006933 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003284 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.003017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2474 %
Double Excitation Contribution (+/-): 0.1688 % / 0.5839 %
||T1||/||T2|| : 11.4833
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 | | -0.696345 |
| 7 2 | 1 1 | 7 | | 0.696370 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.017715 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.017715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5659 %
Double Excitation Contribution (+/-): 0.2802 % / 1.1540 %
||T1||/||T2|| : 8.2903
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 | | 0.691366 |
| 7 2 | 2 1 | 8 | | 0.691362 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.026333 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.032129 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.032129 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.026333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023951
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 : -109.3376608026879921
Iter. 1: Coupled cluster CCSD energy : -109.2744464123008044
Iter. 2: Coupled cluster CCSD energy : -109.2953173402728879
Iter. 3: Coupled cluster CCSD energy : -109.2989737488797743
Iter. 4: Coupled cluster CCSD energy : -109.3008836211489410
Iter. 5: Coupled cluster CCSD energy : -109.3012217152435284
Iter. 6: Coupled cluster CCSD energy : -109.3012806339365284
Iter. 7: Coupled cluster CCSD energy : -109.3012969767080591
Iter. 8: Coupled cluster CCSD energy : -109.3012991621370276
Iter. 9: Coupled cluster CCSD energy : -109.3012989484882524
Iter. 10: Coupled cluster CCSD energy : -109.3012990429106566
Iter. 11: Coupled cluster CCSD energy : -109.3012990129098654
Iter. 12: Coupled cluster CCSD energy : -109.3012990464666814
Iter. 13: Coupled cluster CCSD energy : -109.3012990400080895
CCSD energy converged to within 0.10D-07 is -109.301299040008
Final 2-norm of the CC vector function: 7.91566169D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3376608027
Total CCSD energy: -109.3012990400
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5332336746 14.5100263925
2 0.6540278069 17.7970019378
3 0.7010551506 19.0766810560
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.768065365435859
@@ 1 2 -108.647271233099374
@@ 1 3 -108.600243889382838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7529 %
Double Excitation Contribution : 98.2471 %
||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 | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.033017 |
| 2 2 | 1 1 | 27 | | 0.077879 |
| 2 2 | 2 1 | 28 | | -0.027962 |
| 3 3 | 1 1 | 34 | | 0.077879 |
| 3 3 | 2 1 | 35 | | -0.027962 |
| 5 5 | 1 1 | 41 | | -0.041135 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.375420 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.375420 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.760785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.026479
Printed all double excitations greater than 0.198239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6456 %
Double Excitation Contribution : 9.3544 %
||T1||/||T2|| : 3.1129
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 | | 0.940759 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.092834 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.092834 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.096731 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.096731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190416
Printed all double excitations greater than 0.061170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7993 %
Double Excitation Contribution : 93.2007 %
||T1||/||T2|| : 0.2701
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 | | -0.107764 |
| 1 1 | 2 2 | 15 | | 0.098897 |
| 2 2 | 1 1 | 27 | | -0.133810 |
| 3 3 | 1 1 | 34 | | -0.133810 |
| 5 5 | 1 1 | 41 | | 0.090646 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.276615 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.239144 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.276615 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.530079 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.267784 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.530079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.052151
Printed all double excitations greater than 0.193081
--------------------------
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 0.6189378469 16.8421555546
2 0.7084345478 19.2774846684
3 0.7413391176 20.1728635584
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.682361193088184
@@ 1 2 -108.592864492185910
@@ 1 3 -108.559959922426387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3698 %
Double Excitation Contribution (+/-): 0.3414 % / 1.2888 %
||T1||/||T2|| : 7.7681
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 | | 0.966106 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.026187 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045470 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5498 %
Double Excitation Contribution (+/-): 13.6832 % / 1.7670 %
||T1||/||T2|| : 2.3393
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 | | -0.587314 |
| 3 3 | 1 1 | 34 | | -0.587314 |
| 5 5 | 1 1 | 41 | | -0.289064 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.355693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.183902
Printed all double excitations greater than 0.078613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0475 %
Double Excitation Contribution (+/-): 4.6741 % / 2.2783 %
||T1||/||T2|| : 3.6583
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 | | -0.547439 |
| 5 5 | 1 1 | 41 | | -0.739209 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.199866 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.059617 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.059617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.192922
Printed all double excitations greater than 0.052735
*******************************************************************************
--------------------------
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 0.4624207900 12.5831097821
2 0.6546271353 17.8133104937
3 0.6604081391 17.9706196075
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.838878250052758
@@ 2 2 -108.646671904678854
@@ 2 3 -108.640890900941486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5776 %
Double Excitation Contribution : 25.4224 %
||T1||/||T2|| : 1.7128
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 | | 0.850429 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.367921 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.164596 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.199055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.172717
Printed all double excitations greater than 0.100841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.5576 %
Double Excitation Contribution : 55.4424 %
||T1||/||T2|| : 0.8965
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 | | 0.549719 |
| 6 5 | 1 1 | 31 | | -0.351628 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.450327 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.516105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.133503
Printed all double excitations greater than 0.148919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5283 %
Double Excitation Contribution : 16.4717 %
||T1||/||T2|| : 2.2519
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 | | 0.902227 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.110676 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.195460 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.251225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.182788
Printed all double excitations greater than 0.081171
*******************************************************************************
--------------------------
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 0.3901440060 10.6163584441
2 0.5702789497 15.5180796076
3 0.6328784292 17.2214980952
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.911155034022570
@@ 2 2 -108.731020090290784
@@ 2 3 -108.668420610808155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1756 %
Double Excitation Contribution (+/-): 0.2045 % / 2.6199 %
||T1||/||T2|| : 5.8656
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 | | 0.969994 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047714 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.095964 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.034558 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.034815 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.057473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9658 %
Double Excitation Contribution (+/-): 14.4060 % / 79.6282 %
||T1||/||T2|| : 0.2519
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 | | -0.103382 |
| 2 1 | 1 2 | 8 | | 0.197250 |
| 2 1 | 2 2 | 9 | | -0.053023 |
| 6 5 | 1 1 | 31 | | 0.051278 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583433 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.364372 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.625579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.048850
Printed all double excitations greater than 0.193942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8361 %
Double Excitation Contribution (+/-): 4.1830 % / 6.9808 %
||T1||/||T2|| : 2.8209
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 | | 0.929471 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.192706 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.193774 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.086272 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.111987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.188506
Printed all double excitations greater than 0.066825
*******************************************************************************
--------------------------
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 0.4624207900 12.5831097821
2 0.6546271353 17.8133104937
3 0.6604081391 17.9706196075
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.838878250052773
@@ 3 2 -108.646671904678854
@@ 3 3 -108.640890900941486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5776 %
Double Excitation Contribution : 25.4224 %
||T1||/||T2|| : 1.7128
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 | | 0.850429 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.164596 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.367921 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.199055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.172717
Printed all double excitations greater than 0.100841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.5576 %
Double Excitation Contribution : 55.4424 %
||T1||/||T2|| : 0.8965
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 | | 0.549719 |
| 7 5 | 1 1 | 31 | | -0.351628 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.450327 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.516105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.133503
Printed all double excitations greater than 0.148919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5283 %
Double Excitation Contribution : 16.4717 %
||T1||/||T2|| : 2.2519
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 | | 0.902227 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.110676 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.251225 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.195460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.182788
Printed all double excitations greater than 0.081171
*******************************************************************************
--------------------------
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 0.3901440060 10.6163584441
2 0.5702789497 15.5180796076
3 0.6328784292 17.2214980952
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.911155034022570
@@ 3 2 -108.731020090290784
@@ 3 3 -108.668420610808170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1756 %
Double Excitation Contribution (+/-): 0.2045 % / 2.6199 %
||T1||/||T2|| : 5.8656
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 | | 0.969994 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.095964 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047714 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.034815 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.034558 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.057473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9658 %
Double Excitation Contribution (+/-): 14.4060 % / 79.6282 %
||T1||/||T2|| : 0.2519
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 | | -0.103382 |
| 3 1 | 1 2 | 8 | | 0.197250 |
| 3 1 | 2 2 | 9 | | -0.053023 |
| 7 5 | 1 1 | 31 | | 0.051278 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583433 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.364372 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.625579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.048850
Printed all double excitations greater than 0.193942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8361 %
Double Excitation Contribution (+/-): 4.1830 % / 6.9808 %
||T1||/||T2|| : 2.8209
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 | | 0.929471 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193774 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.192706 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.111987 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.086272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.188506
Printed all double excitations greater than 0.066825
*******************************************************************************
--------------------------
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 0.5964632289 16.2305900887
2 0.6708562838 18.2549280880
3 0.6790045177 18.4766528113
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.704835811109206
@@ 4 2 -108.630442756213270
@@ 4 3 -108.622294522312771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0211 %
Double Excitation Contribution : 99.9789 %
||T1||/||T2|| : 0.0145
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 | | 0.010274 |
| 3 2 | 5 1 | 11 | | -0.010274 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486766 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486761 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486760 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.002906
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1767 %
Double Excitation Contribution : 80.8233 %
||T1||/||T2|| : 0.4871
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 | | -0.301436 |
| 3 2 | 1 1 | 7 | | -0.301436 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.272253 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.532077 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.219445 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.532077 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.219445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.087583
Printed all double excitations greater than 0.179804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3249 %
Double Excitation Contribution : 98.6751 %
||T1||/||T2|| : 0.1159
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 | | -0.078584 |
| 3 2 | 1 1 | 7 | | -0.078584 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.314253 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.592614 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.314253 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.592614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.023021
Printed all double excitations greater than 0.198671
*******************************************************************************
--------------------------
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 0.5323632130 14.4863399285
2 0.5907146116 16.0741622542
3 0.6637509917 18.0615832540
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.768935826995190
@@ 4 2 -108.710584428427580
@@ 4 3 -108.637548048341756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6437 %
Double Excitation Contribution (+/-): 0.0815 % / 99.2748 %
||T1||/||T2|| : 0.0805
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 | | -0.053847 |
| 3 2 | 1 1 | 7 | | -0.053847 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492117 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.472509 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492117 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.472509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.016046
Printed all double excitations greater than 0.199355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0429 %
Double Excitation Contribution (+/-): 0.2071 % / 96.7501 %
||T1||/||T2|| : 0.1772
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 | | 0.119221 |
| 3 2 | 1 1 | 7 | | -0.119221 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.503523 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.449450 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.503523 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.449450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.034888
Printed all double excitations greater than 0.196934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8871 %
Double Excitation Contribution (+/-): 0.7749 % / 97.3379 %
||T1||/||T2|| : 0.1387
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 | | 0.093522 |
| 3 2 | 1 1 | 7 | | -0.093522 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.260757 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.907347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.027474
Printed all double excitations greater than 0.198104
*******************************************************************************
--------------------------
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 0.2870645015 7.8114224423
2 0.4820451802 13.1171166060
3 0.6486958185 17.6519111529
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.014234538548408
@@ 5 2 -108.819253859769788
@@ 5 3 -108.652603221496406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0925 %
Double Excitation Contribution : 3.9075 %
||T1||/||T2|| : 4.9590
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 | | 0.686080 |
| 7 3 | 1 1 | 37 | | -0.686080 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.046641 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.040355 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.040355 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.046641 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053053 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049281 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.053053 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.049281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4112 %
Double Excitation Contribution : 3.5888 %
||T1||/||T2|| : 5.1831
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 | | -0.257935 |
| 5 1 | 2 2 | 16 | | 0.300529 |
| 6 2 | 1 1 | 29 | | 0.611283 |
| 7 3 | 1 1 | 37 | | 0.611283 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.050574 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.050574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9185 %
Double Excitation Contribution : 6.0815 %
||T1||/||T2|| : 3.9298
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 | | 0.920986 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.056387 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060472 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.058422 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080873 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.193823
Printed all double excitations greater than 0.049321
*******************************************************************************
--------------------------
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 0.1722789641 4.6879490833
2 0.2236348363 6.0854134520
3 0.5856892422 15.9374149977
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.129020075912891
@@ 5 2 -109.077664203756555
@@ 5 3 -108.715609797786996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4161 %
Double Excitation Contribution (+/-): 0.1617 % / 0.4222 %
||T1||/||T2|| : 13.0488
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 | | 0.691033 |
| 7 3 | 1 1 | 37 | | 0.691033 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003818 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003606 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003606 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003818 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005315 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005704 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003085 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003100 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003100 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005315 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005704 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003085 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006475 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003479 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005164 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003142 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003552 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004572 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004128 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004942 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009063 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003142 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003552 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004572 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004128 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004942 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003155 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006886 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006475 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010964 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003911 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008825 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004188 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009063 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005164 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003479 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004062 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003641 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004062 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003641 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003550 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003505 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005911 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003579 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006482 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003377 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006482 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003477 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011147 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003367 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003856 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011147 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003856 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003310 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004709 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003393 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004279 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003131 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004618 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003128 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006322 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003405 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003224 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003121 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003424 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011612 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011748 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004168 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003684 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005641 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.005743 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011612 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003224 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007923 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003424 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003617 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004729 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003550 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003505 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005911 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011147 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003131 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004618 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006482 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003377 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003477 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003856 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003579 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011147 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003367 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003856 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004709 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003393 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003310 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004279 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006482 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003224 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011612 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003424 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003121 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003128 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006322 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003405 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003224 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007923 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003424 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011748 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003684 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005641 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005743 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011612 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004168 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003617 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004729 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003142 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003142 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006886 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010964 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003911 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008825 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004188 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.0949 % / 0.5532 %
||T1||/||T2|| : 12.3807
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 | | -0.693863 |
| 7 3 | 1 1 | 37 | | 0.693863 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003592 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003888 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003888 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003592 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005299 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005733 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005299 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005733 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011916 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015332 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005356 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004011 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012209 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003459 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005138 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004946 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003470 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004489 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004141 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004953 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.008541 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003725 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003582 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004489 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004141 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004953 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003470 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003725 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003582 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004013 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011916 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003923 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015332 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005356 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012209 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003459 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005138 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008541 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004946 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004011 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003710 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003422 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003710 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003422 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003661 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003533 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005829 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003601 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006176 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003415 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003278 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011396 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003397 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003932 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003927 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003564 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004483 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003533 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004291 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003486 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004561 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006191 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003314 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003884 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003369 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011463 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004549 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.012222 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004225 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005036 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003580 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005900 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005981 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003452 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004126 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003363 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004674 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003661 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003533 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005829 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003927 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003486 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004561 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006176 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003415 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003278 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003601 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011396 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003397 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003932 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004483 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003533 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003564 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004291 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003452 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004126 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006191 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005036 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003314 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003884 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004549 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003369 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012222 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003580 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005900 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005981 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011463 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004225 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003363 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004674 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005053 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006304 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003373 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005909 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004882 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004705 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006951 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003265 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005053 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006304 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003373 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004013 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005909 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003923 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003265 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004882 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004705 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1253 %
Double Excitation Contribution (+/-): 0.2814 % / 1.5933 %
||T1||/||T2|| : 7.2347
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 | | 0.914591 |
| 5 1 | 2 2 | 16 | | -0.292137 |
| 5 1 | 3 2 | 17 | | -0.219483 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.040902 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.040902 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.039219 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.039219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027384
*******************************************************************************
--------------------------
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 0.2733165438 7.4373214831
2 0.6441619552 17.5285384552
3 0.7712756040 20.9874767912
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.027982496250957
@@ 6 2 -108.657137084851456
@@ 6 3 -108.530023436045184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1709 %
Double Excitation Contribution : 5.8291 %
||T1||/||T2|| : 4.0194
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 | | 0.958933 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056851 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.140497 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085927 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3062 %
Double Excitation Contribution : 5.6938 %
||T1||/||T2|| : 4.0698
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 | | 0.914259 |
| 5 2 | 2 1 | 18 | | -0.226663 |
| 5 2 | 3 1 | 19 | | -0.194679 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.101438 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058831 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.066249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9210 %
Double Excitation Contribution : 52.0790 %
||T1||/||T2|| : 0.9592
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 | | 0.171328 |
| 6 1 | 1 1 | 1 | | -0.628668 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.522339 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.178630 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.387076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.138450
Printed all double excitations greater than 0.144332
*******************************************************************************
--------------------------
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 0.2274858691 6.1902053851
2 0.6056145726 16.4796108190
3 0.7487174948 20.3736394159
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.073813170956498
@@ 6 2 -108.695684467377163
@@ 6 3 -108.552581545200638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7020 %
Double Excitation Contribution (+/-): 0.2330 % / 1.0650 %
||T1||/||T2|| : 8.7201
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 | | 0.979735 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032206 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050545 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7622 %
Double Excitation Contribution (+/-): 0.1676 % / 1.0701 %
||T1||/||T2|| : 8.9326
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 | | 0.888178 |
| 5 2 | 2 1 | 18 | | -0.322057 |
| 5 2 | 3 1 | 19 | | -0.264256 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.040946 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5853 %
Double Excitation Contribution (+/-): 7.0941 % / 49.3206 %
||T1||/||T2|| : 0.8790
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 | | -0.181824 |
| 6 1 | 1 1 | 1 | | 0.602131 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.381639 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.251450 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.529732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.132038
Printed all double excitations greater than 0.150219
*******************************************************************************
--------------------------
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 0.2733165438 7.4373214831
2 0.6441619552 17.5285384552
3 0.7712756040 20.9874767912
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.027982496250971
@@ 7 2 -108.657137084851456
@@ 7 3 -108.530023436045170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1709 %
Double Excitation Contribution : 5.8291 %
||T1||/||T2|| : 4.0194
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 | | 0.958933 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.056851 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085927 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.140497 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3062 %
Double Excitation Contribution : 5.6938 %
||T1||/||T2|| : 4.0698
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 | | 0.914259 |
| 5 3 | 2 1 | 21 | | -0.226663 |
| 5 3 | 3 1 | 22 | | -0.194679 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.101438 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058831 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.066249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9210 %
Double Excitation Contribution : 52.0790 %
||T1||/||T2|| : 0.9592
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 | | 0.171328 |
| 7 1 | 1 1 | 1 | | -0.628668 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.178630 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.522339 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.387076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.138450
Printed all double excitations greater than 0.144332
*******************************************************************************
--------------------------
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 0.2274858691 6.1902053851
2 0.6056145726 16.4796108190
3 0.7487174948 20.3736394159
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.073813170956498
@@ 7 2 -108.695684467377163
@@ 7 3 -108.552581545200638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7020 %
Double Excitation Contribution (+/-): 0.2330 % / 1.0650 %
||T1||/||T2|| : 8.7201
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 | | 0.979735 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026592 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050545 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7622 %
Double Excitation Contribution (+/-): 0.1676 % / 1.0701 %
||T1||/||T2|| : 8.9326
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 | | 0.888178 |
| 5 3 | 2 1 | 21 | | -0.322057 |
| 5 3 | 3 1 | 22 | | -0.264256 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.040946 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5853 %
Double Excitation Contribution (+/-): 7.0941 % / 49.3206 %
||T1||/||T2|| : 0.8790
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 | | -0.181824 |
| 7 1 | 1 1 | 1 | | 0.602131 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.251450 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.381639 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.529732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.132038
Printed all double excitations greater than 0.150219
*******************************************************************************
--------------------------
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 0.2676277304 7.2825209968
2 0.2870644892 7.8114221086
3 0.8904229946 24.2296422166
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.033671309620175
@@ 8 2 -109.014234550809206
@@ 8 3 -108.410876045364262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3031 %
Double Excitation Contribution : 2.6969 %
||T1||/||T2|| : 6.0066
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 | | 0.689124 |
| 7 2 | 1 1 | 7 | | -0.689124 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006607 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006607 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007211 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007211 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009829 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010990 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009830 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010990 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012515 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.006958 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.026582 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.017930 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.007396 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009427 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.020632 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.024352 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.009134 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009427 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014060 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014571 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012507 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012507 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014570 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.006590 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012515 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.006958 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.020632 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.024352 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.009134 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009427 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.026582 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.017930 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.007396 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009427 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014060 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.007030 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.006590 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.007030 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007078 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007392 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011428 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022403 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012646 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006844 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007661 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022403 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007661 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008357 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007115 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008767 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.012646 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009180 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009180 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010270 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010270 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006617 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023496 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.006908 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006617 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023496 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.006908 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006813 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.009906 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007078 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007392 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011428 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012646 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.012646 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006844 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022403 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007661 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022403 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007661 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008357 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007115 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008767 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006617 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006617 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009180 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010270 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.006908 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009180 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010270 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023496 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023496 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.006908 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006813 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.009906 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012515 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006605 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.021138 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009427 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016185 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.012555 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.014716 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009427 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018249 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006958 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007596 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014060 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.008894 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009825 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.009948 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012515 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.012555 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.014716 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009427 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006958 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006605 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.021138 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009427 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007596 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014060 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.008894 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009825 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009948 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018249 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0925 %
Double Excitation Contribution : 3.9075 %
||T1||/||T2|| : 4.9590
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 | | 0.686080 |
| 7 2 | 1 1 | 7 | | 0.686080 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053054 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049281 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053054 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0544 %
Double Excitation Contribution : 13.9456 %
||T1||/||T2|| : 2.4841
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 | | 0.647927 |
| 7 2 | 2 1 | 8 | | 0.647972 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.081448 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.107718 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.107724 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.081443 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.077287 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.077291 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.099163 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.114092 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.114086 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.099158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.185531
Printed all double excitations greater than 0.074688
*******************************************************************************
--------------------------
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 0.2236347451 6.0854109707
2 0.2589745193 7.0470551462
3 0.7929816597 21.5781286128
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.077664294942778
@@ 8 2 -109.042324520674299
@@ 8 3 -108.508317380334773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.0949 % / 0.5532 %
||T1||/||T2|| : 12.3805
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 | | 0.693862 |
| 7 2 | 1 1 | 7 | | 0.693862 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003592 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003592 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003888 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003888 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005298 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005733 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005298 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005733 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007802 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007691 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012659 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009666 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003864 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003905 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006819 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006819 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003905 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003422 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004012 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012659 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003922 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009666 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003864 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007802 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007691 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003710 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003422 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003710 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003660 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003532 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005829 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011396 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003489 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004561 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003414 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003279 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003932 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003601 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003927 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003397 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003564 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004481 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003532 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004292 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006176 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006191 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004550 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005036 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012221 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004224 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003581 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005899 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003314 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003452 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011463 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004126 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004705 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005981 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003884 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003369 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003363 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004674 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003660 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003532 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005829 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003601 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003414 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006176 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003279 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003927 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003397 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011396 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003932 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004481 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003532 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003564 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004292 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003489 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004561 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006191 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003314 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003452 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004550 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005036 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003884 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012221 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003581 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005899 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.005981 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004126 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004705 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011463 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003369 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004224 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003363 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004674 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005053 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006305 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007048 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005039 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005161 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006262 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004882 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008653 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003374 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004011 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006951 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004490 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004141 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004954 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004947 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005053 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006305 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004012 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005161 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003922 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006262 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004882 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003374 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007048 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004011 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006951 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004490 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004141 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004954 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004947 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008653 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9559 %
Double Excitation Contribution (+/-): 0.1158 % / 0.9283 %
||T1||/||T2|| : 9.7354
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 | | -0.694717 |
| 7 2 | 1 1 | 7 | | 0.694717 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.026572 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.024786 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.026572 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.024786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3256 %
Double Excitation Contribution (+/-): 0.5846 % / 96.0898 %
||T1||/||T2|| : 0.1855
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 | | 0.093108 |
| 8 1 | 1 2 | 4 | | -0.145744 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.675687 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.675687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.036472
Printed all double excitations greater than 0.196646
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 : -109.3012990400080895
Iter. 1: Coupled cluster CC3 energy : -109.3334980848877365
Iter. 2: Coupled cluster CC3 energy : -109.3283589993159381
Iter. 3: Coupled cluster CC3 energy : -109.3294134313274384
Iter. 4: Coupled cluster CC3 energy : -109.3295559903372833
Iter. 5: Coupled cluster CC3 energy : -109.3295940487336253
Iter. 6: Coupled cluster CC3 energy : -109.3296183020801067
Iter. 7: Coupled cluster CC3 energy : -109.3296267030237914
Iter. 8: Coupled cluster CC3 energy : -109.3296280823649198
Iter. 9: Coupled cluster CC3 energy : -109.3296284130467910
Iter. 10: Coupled cluster CC3 energy : -109.3296284534998648
Iter. 11: Coupled cluster CC3 energy : -109.3296285258912377
Iter. 12: Coupled cluster CC3 energy : -109.3296285279073601
CC3 energy converged to within 0.10D-07 is -109.329628527907
Final 2-norm of the CC vector function: 1.36434920D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3012990400
Total CC3 energy: -109.3296285279
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.701055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4463063405 12.1446133068
2 0.5870315952 15.9739422805
3 0.6173343071 16.7985210176
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.883322187401703
@@ 1 2 -108.742596932701545
@@ 1 3 -108.712294220766609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0262 %
Double Excitation Contribution : 98.9738 %
||T1||/||T2|| : 0.1018
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 | | -0.031872 |
| 2 2 | 1 1 | 27 | | 0.059410 |
| 2 2 | 2 1 | 28 | | -0.023000 |
| 3 3 | 1 1 | 34 | | 0.059410 |
| 3 3 | 2 1 | 35 | | -0.023000 |
| 5 5 | 1 1 | 41 | | -0.025314 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367522 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367522 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.020260
Printed all double excitations greater than 0.198971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6418 %
Double Excitation Contribution : 94.3582 %
||T1||/||T2|| : 0.2445
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 | | 0.222888 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.530655 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.530655 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.306380 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.306380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8948
Printed all single excitations greater than 0.047505
Printed all double excitations greater than 0.194276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1505 %
Double Excitation Contribution : 97.8495 %
||T1||/||T2|| : 0.1482
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 | | -0.099601 |
| 2 2 | 1 1 | 27 | | -0.055299 |
| 3 3 | 1 1 | 34 | | -0.055299 |
| 5 5 | 1 1 | 41 | | 0.064656 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.255876 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.253966 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.255876 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.270093 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.270093 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.482659 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.199601 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.482659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.029329
Printed all double excitations greater than 0.197838
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= 0.617334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448798 12.212428
2 0.590723 16.074395
3 0.619823 16.866239
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= 0.619823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448729 12.210539
2 0.590622 16.071638
3 0.619754 16.864365
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.709874515566014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0377 %
Double Excitation Contribution : 98.9623 %
||T1||/||T2|| : 0.1024
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 | | -0.031614 |
| 2 2 | 1 1 | 27 | | 0.059801 |
| 2 2 | 2 1 | 28 | | -0.023122 |
| 3 3 | 1 1 | 34 | | 0.059801 |
| 3 3 | 2 1 | 35 | | -0.023122 |
| 5 5 | 1 1 | 41 | | -0.025664 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367598 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367598 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.020374
Printed all double excitations greater than 0.198960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3613 %
Double Excitation Contribution : 93.6387 %
||T1||/||T2|| : 0.2606
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 | | 0.237410 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.527593 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.527593 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.305131 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.305131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8940
Printed all single excitations greater than 0.050443
Printed all double excitations greater than 0.193534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3460 %
Double Excitation Contribution : 97.6540 %
||T1||/||T2|| : 0.1550
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 | | -0.107727 |
| 2 2 | 1 1 | 27 | | -0.055907 |
| 3 3 | 1 1 | 34 | | -0.055907 |
| 5 5 | 1 1 | 41 | | 0.065556 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.256635 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.253506 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.256635 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.266568 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.266568 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.483586 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.200397 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.483586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.030633
Printed all double excitations greater than 0.197640
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= 0.590622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449564 12.233271
2 0.591839 16.104754
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= 0.591839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449530 12.232344
2 0.591791 16.103448
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.737837678098330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0404 %
Double Excitation Contribution : 98.9596 %
||T1||/||T2|| : 0.1025
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 | | -0.031538 |
| 2 2 | 1 1 | 27 | | 0.059889 |
| 2 2 | 2 1 | 28 | | -0.023160 |
| 3 3 | 1 1 | 34 | | 0.059889 |
| 3 3 | 2 1 | 35 | | -0.023160 |
| 5 5 | 1 1 | 41 | | -0.025748 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367604 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367604 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.020400
Printed all double excitations greater than 0.198957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6033 %
Double Excitation Contribution : 93.3967 %
||T1||/||T2|| : 0.2659
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 | | 0.242114 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.526673 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.526673 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.304589 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.304589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8938
Printed all single excitations greater than 0.051394
Printed all double excitations greater than 0.193284
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453400 12.337638
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453304 12.335021
Converged root to diff. 0.000096 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.876324843885911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0613 %
Double Excitation Contribution : 98.9387 %
||T1||/||T2|| : 0.1036
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 | | -0.031197 |
| 2 2 | 1 1 | 27 | | 0.060563 |
| 2 2 | 2 1 | 28 | | -0.023355 |
| 3 3 | 1 1 | 34 | | 0.060563 |
| 3 3 | 2 1 | 35 | | -0.023355 |
| 5 5 | 1 1 | 41 | | -0.026362 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.367814 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.367814 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.770489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.020604
Printed all double excitations greater than 0.198936
--------------------------
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= 0.741339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107149760 16.6183998555
2 0.6199570767 16.8698902085
3 0.7210967744 19.6220413808
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.718913551876781
@@ 1 2 -108.709671451180853
@@ 1 3 -108.608531753505957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8084 %
Double Excitation Contribution (+/-): 0.5262 % / 1.6654 %
||T1||/||T2|| : 6.6805
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 | | 0.961418 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.030165 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050436 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9280 %
Double Excitation Contribution (+/-): 81.0651 % / 6.0069 %
||T1||/||T2|| : 0.3853
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 | | -0.232012 |
| 2 2 | 2 1 | 28 | | 0.072720 |
| 3 3 | 1 1 | 34 | | -0.232012 |
| 3 3 | 2 1 | 35 | | 0.072720 |
| 5 5 | 1 1 | 41 | | -0.082611 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.867895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.071911
Printed all double excitations greater than 0.186625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2632 %
Double Excitation Contribution (+/-): 1.1658 % / 2.5709 %
||T1||/||T2|| : 5.0755
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 | | -0.365366 |
| 2 2 | 1 1 | 27 | | -0.481071 |
| 3 3 | 1 1 | 34 | | -0.481071 |
| 5 5 | 1 1 | 41 | | -0.555436 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047508 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047508 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.077721 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.065083 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.065083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038661
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= 0.721097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610795 16.620577
2 0.620729 16.890904
3 0.721266 19.626649
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= 0.721266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610795 16.620573
2 0.620724 16.890748
3 0.721265 19.626627
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.608363243214953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8209 %
Double Excitation Contribution (+/-): 0.5146 % / 1.6645 %
||T1||/||T2|| : 6.7000
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 | | 0.961599 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050486 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1503 %
Double Excitation Contribution (+/-): 80.8525 % / 5.9972 %
||T1||/||T2|| : 0.3891
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 | | -0.234325 |
| 2 2 | 2 1 | 28 | | 0.072806 |
| 3 3 | 1 1 | 34 | | -0.234325 |
| 3 3 | 2 1 | 35 | | 0.072806 |
| 5 5 | 1 1 | 41 | | -0.082512 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.866755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.072527
Printed all double excitations greater than 0.186386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2653 %
Double Excitation Contribution (+/-): 1.1703 % / 2.5645 %
||T1||/||T2|| : 5.0770
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 | | -0.366156 |
| 2 2 | 1 1 | 27 | | -0.479915 |
| 3 3 | 1 1 | 34 | | -0.479915 |
| 5 5 | 1 1 | 41 | | -0.556832 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047417 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047417 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.078020 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.064942 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.064942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.196230
Printed all double excitations greater than 0.038651
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= 0.620724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611219 16.632104
2 0.624381 16.990281
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= 0.624381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611215 16.632019
2 0.624255 16.986834
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= 0.624255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611216 16.632022
2 0.624258 16.986928
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.705370383016529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8702 %
Double Excitation Contribution (+/-): 0.4787 % / 1.6511 %
||T1||/||T2|| : 6.7789
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 | | 0.962252 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.029416 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050480 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3502 %
Double Excitation Contribution (+/-): 79.7171 % / 5.9326 %
||T1||/||T2|| : 0.4093
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 | | -0.245790 |
| 3 3 | 1 1 | 34 | | -0.245790 |
| 5 5 | 1 1 | 41 | | -0.082793 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.860633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.075763
Printed all double excitations greater than 0.185094
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611254 16.633066
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.718374570804016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8717 %
Double Excitation Contribution (+/-): 0.4783 % / 1.6500 %
||T1||/||T2|| : 6.7813
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 | | 0.962267 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.029404 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050459 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029177
*******************************************************************************
--------------------------
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= 0.660408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4301655829 11.7054009496
2 0.5622306148 15.2990732735
3 0.6019040311 16.3786418491
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.899462945029796
@@ 2 2 -108.767397913123347
@@ 2 3 -108.727724496759919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3898 %
Double Excitation Contribution : 50.6102 %
||T1||/||T2|| : 0.9879
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 | | 0.689844 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.529401 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217382 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.345486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.140556
Printed all double excitations greater than 0.142282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5730 %
Double Excitation Contribution : 62.4270 %
||T1||/||T2|| : 0.7758
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 | | -0.602754 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.220299 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.372159 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.603651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.122594
Printed all double excitations greater than 0.158022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6218 %
Double Excitation Contribution : 90.3782 %
||T1||/||T2|| : 0.3263
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 | | -0.169072 |
| 2 1 | 1 2 | 8 | | -0.075546 |
| 6 5 | 1 1 | 31 | | 0.243987 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.456114 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.243924 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.761263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.062038
Printed all double excitations greater than 0.190135
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= 0.601904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431298 11.736220
2 0.564070 15.349120
3 0.604033 16.436574
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= 0.604033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431252 11.734962
2 0.564025 15.347896
3 0.603960 16.434593
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.725668342677324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0989 %
Double Excitation Contribution : 49.9011 %
||T1||/||T2|| : 1.0020
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 | | 0.694864 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.525633 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.216085 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.341976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.141561
Printed all double excitations greater than 0.141281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1359 %
Double Excitation Contribution : 62.8641 %
||T1||/||T2|| : 0.7686
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 | | -0.599194 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.230916 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.367767 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.606018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.121879
Printed all double excitations greater than 0.158574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7595 %
Double Excitation Contribution : 90.2405 %
||T1||/||T2|| : 0.3289
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 | | -0.177204 |
| 2 1 | 1 2 | 8 | | -0.076916 |
| 6 5 | 1 1 | 31 | | 0.240668 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.456393 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.241419 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.760672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.062480
Printed all double excitations greater than 0.189990
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= 0.564025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431996 11.755214
2 0.565225 15.380542
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= 0.565225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431972 11.754545
2 0.565199 15.379849
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.764429445265975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5689 %
Double Excitation Contribution : 49.4311 %
||T1||/||T2|| : 1.0114
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 | | 0.698171 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.523114 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215310 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.339568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.142224
Printed all double excitations greater than 0.140614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8562 %
Double Excitation Contribution : 63.1438 %
||T1||/||T2|| : 0.7640
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 | | -0.596890 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.237828 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.364627 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.607538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.121419
Printed all double excitations greater than 0.158926
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434243 11.816364
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434207 11.815361
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.895421973435887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0350 %
Double Excitation Contribution : 47.9650 %
||T1||/||T2|| : 1.0416
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 | | 0.708392 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.515192 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212786 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.331996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.144271
Printed all double excitations greater than 0.138513
*******************************************************************************
--------------------------
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= 0.632878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831780030 10.4268038614
2 0.4662053075 12.6860917439
3 0.5184280356 14.1071444612
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.946450524872759
@@ 2 2 -108.863423220379360
@@ 2 3 -108.811200492334081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2293 %
Double Excitation Contribution (+/-): 0.2085 % / 5.5622 %
||T1||/||T2|| : 4.0409
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 | | 0.955187 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.155157 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.120202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194144
Printed all double excitations greater than 0.048045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5111 %
Double Excitation Contribution (+/-): 19.9917 % / 76.4973 %
||T1||/||T2|| : 0.1908
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 | | 0.127743 |
| 2 1 | 2 2 | 9 | | -0.042414 |
| 6 5 | 1 1 | 31 | | 0.109436 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.593285 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.431900 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.578496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.037476
Printed all double excitations greater than 0.196458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6596 %
Double Excitation Contribution (+/-): 32.9948 % / 47.3456 %
||T1||/||T2|| : 0.4947
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 | | 0.432860 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.557692 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.456677 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.476936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.088678
Printed all double excitations greater than 0.179266
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= 0.518428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383888 10.446114
2 0.470604 12.805788
3 0.523284 14.239274
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= 0.523284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383881 10.445928
2 0.470425 12.800904
3 0.523087 14.233920
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= 0.523087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383881 10.445932
2 0.470432 12.801096
3 0.523095 14.234137
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.806533613568135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4615 %
Double Excitation Contribution (+/-): 0.2096 % / 5.3289 %
||T1||/||T2|| : 4.1298
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 | | 0.956391 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.151416 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.116002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194383
Printed all double excitations greater than 0.047068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5258 %
Double Excitation Contribution (+/-): 19.5469 % / 76.9273 %
||T1||/||T2|| : 0.1912
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 | | 0.130215 |
| 2 1 | 2 2 | 9 | | -0.042743 |
| 6 5 | 1 1 | 31 | | 0.106581 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592774 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.426925 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.037554
Printed all double excitations greater than 0.196443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4638 %
Double Excitation Contribution (+/-): 33.5319 % / 48.0044 %
||T1||/||T2|| : 0.4759
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 | | 0.419293 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.562045 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.464946 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.475976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.085939
Printed all double excitations greater than 0.180595
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= 0.470432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384165 10.453656
2 0.472334 12.852859
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= 0.472334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384167 10.453718
2 0.472269 12.851081
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.857359958862389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5565 %
Double Excitation Contribution (+/-): 0.2106 % / 5.2329 %
||T1||/||T2|| : 4.1678
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 | | 0.956879 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.149848 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.114209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5351 %
Double Excitation Contribution (+/-): 19.3582 % / 77.1067 %
||T1||/||T2|| : 0.1914
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 | | 0.131252 |
| 2 1 | 2 2 | 9 | | -0.042912 |
| 6 5 | 1 1 | 31 | | 0.105430 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.592605 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.424791 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.586153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.037604
Printed all double excitations greater than 0.196433
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384642 10.466634
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384642 10.466649
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.944986236203974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7020 %
Double Excitation Contribution (+/-): 0.2119 % / 5.0861 %
||T1||/||T2|| : 4.2279
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 | | 0.957629 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.147384 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.111545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194630
Printed all double excitations greater than 0.046035
*******************************************************************************
--------------------------
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= 0.660408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4301655829 11.7054009496
2 0.5622306148 15.2990732735
3 0.6019040311 16.3786418491
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.899462945029796
@@ 3 2 -108.767397913123347
@@ 3 3 -108.727724496759919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3898 %
Double Excitation Contribution : 50.6102 %
||T1||/||T2|| : 0.9879
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 | | 0.689844 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217382 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.529401 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.345486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.140556
Printed all double excitations greater than 0.142282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5730 %
Double Excitation Contribution : 62.4270 %
||T1||/||T2|| : 0.7758
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 | | -0.602754 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.220299 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.603651 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.372159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.122594
Printed all double excitations greater than 0.158022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6218 %
Double Excitation Contribution : 90.3782 %
||T1||/||T2|| : 0.3263
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 | | -0.169072 |
| 3 1 | 1 2 | 8 | | -0.075546 |
| 7 5 | 1 1 | 31 | | 0.243987 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.243924 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.456114 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.761263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.062038
Printed all double excitations greater than 0.190135
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= 0.601904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431298 11.736220
2 0.564070 15.349120
3 0.604033 16.436574
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= 0.604033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431252 11.734962
2 0.564025 15.347896
3 0.603960 16.434593
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.725668342677324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.0989 %
Double Excitation Contribution : 49.9011 %
||T1||/||T2|| : 1.0020
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 | | 0.694864 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.216085 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.525633 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.341976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.141561
Printed all double excitations greater than 0.141281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1359 %
Double Excitation Contribution : 62.8641 %
||T1||/||T2|| : 0.7686
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 | | -0.599194 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.230916 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.606018 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.367767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.121879
Printed all double excitations greater than 0.158574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7595 %
Double Excitation Contribution : 90.2405 %
||T1||/||T2|| : 0.3289
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 | | -0.177204 |
| 3 1 | 1 2 | 8 | | -0.076916 |
| 7 5 | 1 1 | 31 | | 0.240668 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.241419 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.456393 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.760672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.062480
Printed all double excitations greater than 0.189990
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= 0.564025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431996 11.755214
2 0.565225 15.380542
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= 0.565225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431972 11.754545
2 0.565199 15.379849
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.764429445265975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5689 %
Double Excitation Contribution : 49.4311 %
||T1||/||T2|| : 1.0114
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 | | 0.698171 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215310 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.523114 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.339568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.142224
Printed all double excitations greater than 0.140614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8562 %
Double Excitation Contribution : 63.1438 %
||T1||/||T2|| : 0.7640
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 | | -0.596890 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.237828 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.607538 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.364627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.121419
Printed all double excitations greater than 0.158926
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434243 11.816364
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434207 11.815361
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.895421973435887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0350 %
Double Excitation Contribution : 47.9650 %
||T1||/||T2|| : 1.0416
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 | | 0.708392 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212786 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.515192 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.331996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.144271
Printed all double excitations greater than 0.138513
*******************************************************************************
--------------------------
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= 0.632878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3831780030 10.4268038614
2 0.4662053075 12.6860917439
3 0.5184280356 14.1071444612
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.946450524872759
@@ 3 2 -108.863423220379360
@@ 3 3 -108.811200492334081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2293 %
Double Excitation Contribution (+/-): 0.2085 % / 5.5622 %
||T1||/||T2|| : 4.0409
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 | | 0.955187 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.155157 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.120202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194144
Printed all double excitations greater than 0.048045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5111 %
Double Excitation Contribution (+/-): 19.9917 % / 76.4973 %
||T1||/||T2|| : 0.1908
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 | | 0.127743 |
| 3 1 | 2 2 | 9 | | -0.042414 |
| 7 5 | 1 1 | 31 | | 0.109436 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.593285 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.431900 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.578496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.037476
Printed all double excitations greater than 0.196458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6596 %
Double Excitation Contribution (+/-): 32.9948 % / 47.3456 %
||T1||/||T2|| : 0.4947
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 | | 0.432860 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.456677 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.557692 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.476936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.088678
Printed all double excitations greater than 0.179266
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= 0.518428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383888 10.446114
2 0.470604 12.805788
3 0.523284 14.239274
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= 0.523284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383881 10.445928
2 0.470425 12.800904
3 0.523087 14.233920
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= 0.523087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383881 10.445932
2 0.470432 12.801096
3 0.523095 14.234137
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.806533613568135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4615 %
Double Excitation Contribution (+/-): 0.2096 % / 5.3289 %
||T1||/||T2|| : 4.1298
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 | | 0.956391 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.151416 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.116002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194383
Printed all double excitations greater than 0.047068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5258 %
Double Excitation Contribution (+/-): 19.5469 % / 76.9273 %
||T1||/||T2|| : 0.1912
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 | | 0.130215 |
| 3 1 | 2 2 | 9 | | -0.042743 |
| 7 5 | 1 1 | 31 | | 0.106581 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592774 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.426925 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.037554
Printed all double excitations greater than 0.196443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4638 %
Double Excitation Contribution (+/-): 33.5319 % / 48.0044 %
||T1||/||T2|| : 0.4759
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 | | 0.419293 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.464946 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.562045 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.475976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.085939
Printed all double excitations greater than 0.180595
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= 0.470432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384165 10.453656
2 0.472334 12.852859
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= 0.472334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384167 10.453718
2 0.472269 12.851081
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.857359958862375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5565 %
Double Excitation Contribution (+/-): 0.2106 % / 5.2329 %
||T1||/||T2|| : 4.1678
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 | | 0.956879 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.149848 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.114209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5351 %
Double Excitation Contribution (+/-): 19.3582 % / 77.1067 %
||T1||/||T2|| : 0.1914
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 | | 0.131252 |
| 3 1 | 2 2 | 9 | | -0.042912 |
| 7 5 | 1 1 | 31 | | 0.105430 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.592605 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.424791 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.586153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.037604
Printed all double excitations greater than 0.196433
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384642 10.466634
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384642 10.466649
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.944986236203974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7020 %
Double Excitation Contribution (+/-): 0.2119 % / 5.0861 %
||T1||/||T2|| : 4.2279
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 | | 0.957629 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.147384 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.111545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194630
Printed all double excitations greater than 0.046035
*******************************************************************************
--------------------------
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= 0.679005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5179056033 14.0929283563
2 0.5650209759 15.3750028614
3 0.5900272106 16.0554571232
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.811722924591677
@@ 4 2 -108.764607552024032
@@ 4 3 -108.739601317262256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
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 | | 0.009939 |
| 3 2 | 5 1 | 11 | | -0.009939 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486947 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486947 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486947 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.002811
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3454 %
Double Excitation Contribution : 99.6546 %
||T1||/||T2|| : 0.0589
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 | | -0.026759 |
| 3 2 | 1 1 | 7 | | -0.026759 |
| 4 1 | 1 2 | 4 | | -0.038658 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.825478 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.335721 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.335721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.011755
Printed all double excitations greater than 0.199654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6431 %
Double Excitation Contribution : 99.3569 %
||T1||/||T2|| : 0.0805
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 | | 0.052195 |
| 2 3 | 2 1 | 15 | | -0.016353 |
| 3 2 | 1 1 | 7 | | 0.052195 |
| 3 2 | 2 1 | 8 | | -0.016353 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.300525 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.530338 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.365252 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.530338 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.365252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.016039
Printed all double excitations greater than 0.199356
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= 0.590027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520247 14.156653
2 0.569137 15.487015
3 0.592660 16.127103
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= 0.592660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520180 14.154813
2 0.569020 15.483829
3 0.592584 16.125039
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.737044222078708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
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 | | 0.009954 |
| 3 2 | 5 1 | 11 | | -0.009954 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486900 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486900 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486900 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.002815
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3684 %
Double Excitation Contribution : 99.6316 %
||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 3 | 1 1 | 14 | | -0.028431 |
| 3 2 | 1 1 | 7 | | -0.028431 |
| 4 1 | 1 2 | 4 | | -0.038954 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.822541 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.338484 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.338484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012138
Printed all double excitations greater than 0.199631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7026 %
Double Excitation Contribution : 99.2974 %
||T1||/||T2|| : 0.0841
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 | | 0.054796 |
| 2 3 | 2 1 | 15 | | -0.016954 |
| 3 2 | 1 1 | 7 | | 0.054796 |
| 3 2 | 2 1 | 8 | | -0.016954 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.295580 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.534514 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.361439 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.534514 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.361439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.016765
Printed all double excitations greater than 0.199296
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= 0.569020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520782 14.171190
2 0.570062 15.512167
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= 0.570062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520755 14.170472
2 0.570016 15.510930
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.759612318073053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
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 | | 0.009950 |
| 3 2 | 5 1 | 11 | | -0.009950 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486891 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486891 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486891 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.002814
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3727 %
Double Excitation Contribution : 99.6273 %
||T1||/||T2|| : 0.0612
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 | | -0.028712 |
| 3 2 | 1 1 | 7 | | -0.028712 |
| 4 1 | 1 2 | 4 | | -0.039049 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.822096 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.338746 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.338746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.012210
Printed all double excitations greater than 0.199627
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521983 14.203880
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521953 14.203058
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.807675746050464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
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 | | 0.009960 |
| 3 2 | 5 1 | 11 | | -0.009960 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.486864 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.486864 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.486864 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.486864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.002817
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
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= 0.663751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4500921516 12.2476304659
2 0.5015341538 13.6474385541
3 0.5489816776 14.9385513539
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.879536376349009
@@ 4 2 -108.828094374083548
@@ 4 3 -108.780646850288022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3943 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5328 %
||T1||/||T2|| : 0.0629
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 | | -0.041368 |
| 3 2 | 1 1 | 7 | | -0.041368 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489481 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476826 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489481 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.012558
Printed all double excitations greater than 0.199605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2212 %
Double Excitation Contribution (+/-): 0.2185 % / 98.5603 %
||T1||/||T2|| : 0.1112
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 | | 0.074720 |
| 3 2 | 1 1 | 7 | | -0.074720 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.204413 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.470364 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471119 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.470364 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.471119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.022102
Printed all double excitations greater than 0.198775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5828 %
Double Excitation Contribution (+/-): 0.6099 % / 98.8072 %
||T1||/||T2|| : 0.0766
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 | | 0.049609 |
| 2 3 | 2 1 | 15 | | -0.020137 |
| 3 2 | 1 1 | 7 | | -0.049609 |
| 3 2 | 2 1 | 8 | | 0.020137 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.240632 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.895159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.015269
Printed all double excitations greater than 0.199416
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= 0.548982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453271 12.334121
2 0.505460 13.754266
3 0.553758 15.068529
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= 0.553758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453143 12.330645
2 0.505304 13.750023
3 0.553568 15.063355
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= 0.553568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453148 12.330784
2 0.505310 13.750191
3 0.553576 15.063561
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.776052827670213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3995 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5275 %
||T1||/||T2|| : 0.0633
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 | | -0.041675 |
| 3 2 | 1 1 | 7 | | -0.041675 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489461 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476695 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489461 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.012642
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2740 %
Double Excitation Contribution (+/-): 0.2149 % / 98.5111 %
||T1||/||T2|| : 0.1136
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 | | 0.076320 |
| 3 2 | 1 1 | 7 | | -0.076320 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473747 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470743 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473747 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.022574
Printed all double excitations greater than 0.198722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5880 %
Double Excitation Contribution (+/-): 0.6191 % / 98.7929 %
||T1||/||T2|| : 0.0769
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 | | 0.049937 |
| 2 3 | 2 1 | 15 | | -0.019991 |
| 3 2 | 1 1 | 7 | | -0.049937 |
| 3 2 | 2 1 | 8 | | 0.019991 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.242496 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.898958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.015336
Printed all double excitations greater than 0.199411
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= 0.505310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454421 12.365422
2 0.506856 13.792247
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= 0.506856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454381 12.364329
2 0.506808 13.790954
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.822820270302529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4017 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5253 %
||T1||/||T2|| : 0.0635
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 | | -0.041800 |
| 3 2 | 1 1 | 7 | | -0.041800 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489469 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476634 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489469 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.012677
Printed all double excitations greater than 0.199598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2951 %
Double Excitation Contribution (+/-): 0.2136 % / 98.4913 %
||T1||/||T2|| : 0.1145
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 | | 0.076948 |
| 3 2 | 1 1 | 7 | | -0.076948 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.475014 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.470546 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.475014 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.470546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.022760
Printed all double excitations greater than 0.198701
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455723 12.400865
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455690 12.399944
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.873938950222993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4041 %
Double Excitation Contribution (+/-): 0.0730 % / 99.5229 %
||T1||/||T2|| : 0.0637
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 | | -0.041935 |
| 3 2 | 1 1 | 7 | | -0.041935 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489475 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476568 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489475 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.012714
Printed all double excitations greater than 0.199595
*******************************************************************************
--------------------------
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= 0.648696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746748140 7.4742818967
2 0.4307025436 11.7200123936
3 0.6364542766 17.3188018538
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.054953713901682
@@ 5 2 -108.898925984326155
@@ 5 3 -108.693174251263031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8452 %
Double Excitation Contribution : 4.1548 %
||T1||/||T2|| : 4.8030
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 | | 0.686545 |
| 7 3 | 1 1 | 37 | | -0.686545 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065196 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055731 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.065196 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.040766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3358 %
Double Excitation Contribution : 3.6642 %
||T1||/||T2|| : 5.1275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | 0.249622 |
| 6 2 | 1 1 | 29 | | 0.641813 |
| 7 3 | 1 1 | 37 | | 0.641813 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040973 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056641 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040973 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0122 %
Double Excitation Contribution : 7.9878 %
||T1||/||T2|| : 3.3940
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 | | 0.923798 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065000 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.068029 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.064214 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095379 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095379 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064950 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.058634 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064950 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.058634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.056525
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= 0.636454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274851 7.479069
2 0.431200 11.733550
3 0.636525 17.320722
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.693103670421095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8463 %
Double Excitation Contribution : 4.1537 %
||T1||/||T2|| : 4.8036
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 | | 0.686543 |
| 7 3 | 1 1 | 37 | | -0.686543 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065142 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055696 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.065142 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195802
Printed all double excitations greater than 0.040761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3343 %
Double Excitation Contribution : 3.6657 %
||T1||/||T2|| : 5.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | 0.249996 |
| 6 2 | 1 1 | 29 | | 0.641620 |
| 7 3 | 1 1 | 37 | | 0.641620 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040918 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056628 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040918 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0229 %
Double Excitation Contribution : 7.9771 %
||T1||/||T2|| : 3.3965
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 | | 0.923800 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.064946 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.067990 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.064192 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095290 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095290 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064859 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.058595 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064859 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.058595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056488
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= 0.431200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277496 7.551040
2 0.438370 11.928662
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= 0.438370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277412 7.548759
2 0.438151 11.922691
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= 0.438151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277414 7.548825
2 0.438157 11.922860
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.891471485504454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8693 %
Double Excitation Contribution : 4.1307 %
||T1||/||T2|| : 4.8176
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 | | 0.686527 |
| 7 3 | 1 1 | 37 | | -0.686527 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040825 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040825 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063946 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.055266 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.063946 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.055266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3135 %
Double Excitation Contribution : 3.6865 %
||T1||/||T2|| : 5.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | 0.255380 |
| 6 2 | 1 1 | 29 | | 0.638801 |
| 7 3 | 1 1 | 37 | | 0.638801 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.040105 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.056360 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.040105 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.056360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038401
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279158 7.596274
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279141 7.595815
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.050487441768581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8860 %
Double Excitation Contribution : 4.1140 %
||T1||/||T2|| : 4.8278
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 | | 0.686524 |
| 7 3 | 1 1 | 37 | | -0.686524 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.041248 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.041248 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063161 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054954 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.063161 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.054954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040566
*******************************************************************************
--------------------------
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= 0.585689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725862257 4.6963100965
2 0.2188668543 5.9556700631
3 0.5779988550 15.7281489153
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.157042302220532
@@ 5 2 -109.110761673609602
@@ 5 3 -108.751629672945498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3522 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4847 %
||T1||/||T2|| : 12.3838
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 | | 0.692333 |
| 7 3 | 1 1 | 37 | | 0.692333 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003738 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003625 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003625 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003738 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005334 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005797 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005334 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005797 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008776 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003469 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005389 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003269 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004388 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004955 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004411 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005262 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011241 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003269 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004388 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004955 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004411 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005262 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003498 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003256 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004772 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008776 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010105 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003469 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003333 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009433 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004530 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011241 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005389 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004016 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003978 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003537 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003978 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003537 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003673 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003659 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006173 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006925 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003427 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006925 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003554 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011859 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003509 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003960 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011859 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003960 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003506 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005303 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003793 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003421 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005265 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006398 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003255 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003515 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012274 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013398 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004634 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004573 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006672 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006487 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012274 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003255 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008211 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003515 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003677 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004909 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003673 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003659 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006173 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011859 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003421 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005265 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006925 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003427 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003554 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003960 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003936 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011859 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003960 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005303 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003793 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006925 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003255 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012274 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003515 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006398 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003255 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008211 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003515 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013398 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004573 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006672 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006487 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012274 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004634 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003677 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004909 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003269 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003269 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004772 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010105 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003333 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009433 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004530 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003498 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3136 %
Double Excitation Contribution (+/-): 0.1082 % / 0.5782 %
||T1||/||T2|| : 12.0283
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 | | -0.695100 |
| 7 3 | 1 1 | 37 | | 0.695100 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003377 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003769 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003769 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003377 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005171 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005685 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005171 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005685 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008713 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013765 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004303 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004543 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012700 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003416 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005410 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005150 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003417 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003436 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004811 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004383 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005236 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010632 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004082 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003879 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003436 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004811 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004383 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005236 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003417 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004082 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003879 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006286 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008713 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004746 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013765 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004303 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012700 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003416 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005410 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010632 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005150 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004543 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003531 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003531 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003754 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003648 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006000 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003880 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006533 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003434 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012015 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003509 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004028 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004044 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003721 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004748 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003901 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003772 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005086 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006156 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003317 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003964 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003460 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012089 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004708 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013676 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005206 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004569 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006915 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006679 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003427 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004171 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003381 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004858 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003754 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003648 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006000 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004044 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003772 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005086 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006533 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003434 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003880 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012015 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004748 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003901 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003721 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003427 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004171 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006156 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005206 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003317 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003964 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004708 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003460 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013676 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004569 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006915 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006679 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004621 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003381 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004858 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005358 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006697 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003672 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006532 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004897 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004989 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007391 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003611 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005358 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006697 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003672 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006286 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006532 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004746 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003611 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004897 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004989 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0644 %
Double Excitation Contribution (+/-): 0.3478 % / 2.5877 %
||T1||/||T2|| : 5.7502
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 | | 0.912793 |
| 5 1 | 2 2 | 16 | | -0.282693 |
| 5 1 | 3 2 | 17 | | -0.215051 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047141 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047141 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.067267 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.067267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034267
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= 0.577999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172624 4.697326
2 0.218937 5.957590
3 0.578025 15.728849
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.751603959142571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3522 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4847 %
||T1||/||T2|| : 12.3838
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 | | 0.692333 |
| 7 3 | 1 1 | 37 | | 0.692333 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003738 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003625 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003625 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003738 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005334 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005797 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005334 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005797 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008776 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003469 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004016 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005390 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003269 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004388 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004955 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004411 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005262 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011241 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003269 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004388 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004955 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004411 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005262 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003498 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003256 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004772 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008776 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010105 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003469 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003333 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009433 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004530 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011241 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005390 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004016 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003978 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003537 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003978 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003537 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003673 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003659 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006173 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006925 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003427 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006925 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003554 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011859 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003509 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003960 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011859 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003960 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003506 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005303 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003793 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003421 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005265 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006398 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003255 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003515 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012274 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013398 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004634 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004573 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006672 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006487 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012274 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003255 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008211 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003515 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003677 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004909 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003673 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003659 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006173 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011859 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003421 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005265 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006925 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003427 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003554 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003960 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003936 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011859 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003960 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005303 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003793 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003506 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006925 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003255 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012274 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003515 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006398 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003255 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008211 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003515 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013398 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004573 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006672 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006487 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012274 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004634 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003677 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004909 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003269 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003269 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004772 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010105 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003333 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009433 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004530 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003498 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3136 %
Double Excitation Contribution (+/-): 0.1082 % / 0.5782 %
||T1||/||T2|| : 12.0283
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 | | -0.695100 |
| 7 3 | 1 1 | 37 | | 0.695100 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003377 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003769 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003769 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003377 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005171 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005685 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005171 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005685 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008713 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013765 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004303 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004543 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012700 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003416 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005410 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005150 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003417 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003436 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004811 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004383 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005236 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010632 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004082 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003879 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003436 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004811 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004383 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005236 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003417 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004082 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003879 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006286 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.008713 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004746 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013765 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004303 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012700 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003416 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005410 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010632 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005150 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004543 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003531 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003531 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003754 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003648 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006000 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003880 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006533 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003434 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012015 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003509 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004028 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004044 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003721 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004748 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003901 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003772 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005086 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006156 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003317 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003964 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003460 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012089 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004708 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013676 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004621 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005206 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004569 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006915 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006679 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003427 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004171 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003381 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004858 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003754 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003648 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006000 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004044 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003772 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005086 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006533 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003434 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003880 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012015 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003509 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004748 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003901 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003721 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003427 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004171 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006156 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005206 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003317 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003964 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004708 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003460 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013676 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004569 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006915 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006679 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004621 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003381 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004858 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005358 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006697 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003672 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006532 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004897 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004989 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007391 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003611 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005358 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006697 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003672 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006286 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006532 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004746 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003611 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004897 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004989 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0660 %
Double Excitation Contribution (+/-): 0.3476 % / 2.5864 %
||T1||/||T2|| : 5.7518
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 | | 0.912808 |
| 5 1 | 2 2 | 16 | | -0.282687 |
| 5 1 | 3 2 | 17 | | -0.215052 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047121 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047121 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.067248 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.067248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034258
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= 0.218937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174307 4.743136
2 0.221866 6.037286
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= 0.221866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174297 4.742857
2 0.221847 6.036773
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.107781183522036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3583 %
Double Excitation Contribution (+/-): 0.1623 % / 0.4794 %
||T1||/||T2|| : 12.4429
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 | | 0.692170 |
| 7 3 | 1 1 | 37 | | 0.692170 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003763 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003635 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003635 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003763 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005346 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005800 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005346 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005800 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008620 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003413 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003928 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005365 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003261 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004253 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004911 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005217 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011099 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003261 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004253 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004911 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004369 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005217 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003469 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003240 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004874 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008620 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010169 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003413 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003381 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009323 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004495 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011099 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005365 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003928 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004002 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003559 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004002 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003559 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003669 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003651 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006161 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003903 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006892 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003428 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006892 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003551 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011809 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003499 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003954 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011809 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003954 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003493 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005253 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003753 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004329 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003406 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005200 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006401 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003475 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003254 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003511 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012228 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013220 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004590 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004430 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006560 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006419 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012228 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003254 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008183 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003511 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003684 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004902 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003669 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003651 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006161 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011809 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003406 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005200 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006892 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003428 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003551 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003954 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003903 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011809 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003499 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003954 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005253 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003753 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003493 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004329 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006892 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003254 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012228 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003511 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006401 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003475 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003254 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008183 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003511 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013220 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004430 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006560 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006419 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012228 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004590 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003684 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004902 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003261 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003261 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004874 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010169 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003381 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009323 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004495 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003469 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3168 %
Double Excitation Contribution (+/-): 0.1067 % / 0.5765 %
||T1||/||T2|| : 12.0568
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 | | -0.694949 |
| 7 3 | 1 1 | 37 | | 0.694949 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003401 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003784 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003784 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003401 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.005190 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005703 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005190 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005703 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009029 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.014030 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004444 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004450 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012619 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003425 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005384 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005117 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003421 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003330 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004767 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004344 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005188 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010487 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004053 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003860 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003330 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004767 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004344 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005188 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003421 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004053 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003860 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006095 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009029 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004665 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.014030 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004444 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012619 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003425 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005384 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010487 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005117 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004450 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003555 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003555 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003753 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003641 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005992 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003855 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006497 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003439 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003310 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011962 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003503 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004024 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004039 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003711 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004715 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003862 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004298 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003753 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005039 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006171 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003324 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003955 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.003454 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012033 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004699 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013533 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004587 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.005201 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004391 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006817 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006624 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003432 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004165 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003391 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004847 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003753 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003641 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005992 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004039 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003753 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005039 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006497 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003439 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003310 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003855 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011962 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003503 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004024 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004715 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003862 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003711 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004298 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003432 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004165 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006171 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.005201 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003324 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003955 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004699 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003454 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013533 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004391 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006817 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006624 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012033 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004587 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003391 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004847 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005340 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006671 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003649 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006464 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004892 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004968 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007361 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003576 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005340 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006671 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003649 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006095 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006464 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004665 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003576 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004892 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004968 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003306
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174491 4.748135
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174490 4.748117
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.155138435916044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3591 %
Double Excitation Contribution (+/-): 0.1621 % / 0.4788 %
||T1||/||T2|| : 12.4507
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 | | 0.692159 |
| 7 3 | 1 1 | 37 | | 0.692159 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003764 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003634 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003634 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003764 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005343 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005800 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005343 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005800 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008601 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003408 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003923 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005361 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003260 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004240 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004906 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004363 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005210 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011081 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003260 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004240 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004906 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004363 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005210 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003463 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003236 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004879 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008601 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010174 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003408 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003386 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009305 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004488 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011081 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005361 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003923 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004002 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003562 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004002 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003562 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003667 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003650 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006158 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003899 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006888 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003430 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006888 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003551 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011802 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003498 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003954 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011802 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003954 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003490 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005247 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003750 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004328 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003403 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005194 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006401 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003474 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003254 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003510 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012223 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013204 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004586 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004419 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006551 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006412 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012223 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003254 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008177 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003510 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003685 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004900 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003667 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003650 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006158 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011802 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003403 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005194 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006888 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003430 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003551 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003954 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003899 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011802 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003498 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003954 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005247 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003750 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003490 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004328 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006888 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003254 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012223 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003510 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006401 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.003474 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003254 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008177 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003510 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013204 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004419 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006551 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006412 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012223 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004586 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003685 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004900 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003260 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003260 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004879 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010174 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003386 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009305 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004488 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003463 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003202
*******************************************************************************
--------------------------
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= 0.771276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2672705728 7.2728022446
2 0.6254924154 17.0205144365
3 0.6979007562 18.9908456187
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.062357955102144
@@ 6 2 -108.704136112482573
@@ 6 3 -108.631727771657793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5196 %
Double Excitation Contribution : 7.4804 %
||T1||/||T2|| : 3.5168
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 | | 0.951157 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064476 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163617 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101688 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1387 %
Double Excitation Contribution : 9.8613 %
||T1||/||T2|| : 3.0234
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 | | 0.891182 |
| 5 2 | 2 1 | 18 | | -0.211885 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.185745 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065729 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085584 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.072508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.189883
Printed all double excitations greater than 0.062805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9207 %
Double Excitation Contribution : 68.0793 %
||T1||/||T2|| : 0.6847
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 | | 0.243512 |
| 6 1 | 1 1 | 1 | | -0.472534 |
| 6 1 | 1 2 | 9 | | 0.122044 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.585846 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.205111 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.475085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.112997
Printed all double excitations greater than 0.165020
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= 0.697901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267726 7.285191
2 0.626492 17.047708
3 0.700577 19.063681
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= 0.700577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267711 7.284778
2 0.626459 17.046803
3 0.700484 19.061150
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.629144120425138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5735 %
Double Excitation Contribution : 7.4265 %
||T1||/||T2|| : 3.5306
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 | | 0.951428 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064273 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162922 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101195 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192430
Printed all double excitations greater than 0.054503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3570 %
Double Excitation Contribution : 9.6430 %
||T1||/||T2|| : 3.0611
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 | | 0.892610 |
| 5 2 | 2 1 | 18 | | -0.212116 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.181705 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065617 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085348 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.070130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.190113
Printed all double excitations greater than 0.062106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1675 %
Double Excitation Contribution : 67.8325 %
||T1||/||T2|| : 0.6886
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 | | 0.239039 |
| 6 1 | 1 1 | 1 | | -0.477095 |
| 6 1 | 1 2 | 9 | | 0.122133 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.584846 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.204013 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.474100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.113433
Printed all double excitations greater than 0.164721
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= 0.626459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268147 7.296662
2 0.627390 17.072142
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= 0.627390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268142 7.296528
2 0.627379 17.071847
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.702249687509024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6255 %
Double Excitation Contribution : 7.3745 %
||T1||/||T2|| : 3.5440
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 | | 0.951689 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064085 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162238 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.100720 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192484
Printed all double excitations greater than 0.054312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5529 %
Double Excitation Contribution : 9.4471 %
||T1||/||T2|| : 3.0960
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 | | 0.893926 |
| 5 2 | 2 1 | 18 | | -0.212267 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.178010 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.065517 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085047 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.068011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.190319
Printed all double excitations greater than 0.061472
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269993 7.346873
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269985 7.346666
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.059643511389126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8343 %
Double Excitation Contribution : 7.1657 %
||T1||/||T2|| : 3.5994
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 | | 0.952743 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.063298 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.159515 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.098773 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.192701
Printed all double excitations greater than 0.053538
*******************************************************************************
--------------------------
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= 0.748717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2222143474 6.0467599830
2 0.5913100464 16.0903648602
3 0.6514814990 17.7277133750
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.107414180545831
@@ 6 2 -108.738318481491987
@@ 6 3 -108.678147028906267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4040 %
Double Excitation Contribution (+/-): 0.2896 % / 1.3064 %
||T1||/||T2|| : 7.8521
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 | | 0.979150 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033725 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059778 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030910 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8923 %
Double Excitation Contribution (+/-): 0.2368 % / 1.8709 %
||T1||/||T2|| : 6.8150
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 | | 0.894958 |
| 5 2 | 2 1 | 18 | | -0.305689 |
| 5 2 | 3 1 | 19 | | -0.251817 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.076827 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.053447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1725 %
Double Excitation Contribution (+/-): 15.4679 % / 69.3596 %
||T1||/||T2|| : 0.4229
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 | | -0.142351 |
| 5 2 | 1 1 | 17 | | -0.131904 |
| 6 1 | 1 1 | 1 | | 0.311203 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.511264 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.377181 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.599417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.077904
Printed all double excitations greater than 0.184204
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= 0.651481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222841 6.063821
2 0.592442 16.121161
3 0.655415 17.834758
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= 0.655415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222824 6.063360
2 0.592406 16.120189
3 0.655267 17.830711
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= 0.655267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222825 6.063377
2 0.592407 16.120226
3 0.655272 17.830856
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.674356598059504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4154 %
Double Excitation Contribution (+/-): 0.2875 % / 1.2970 %
||T1||/||T2|| : 7.8809
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 | | 0.979180 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033702 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059464 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030753 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.2318 % / 1.8130 %
||T1||/||T2|| : 6.9214
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 | | 0.894921 |
| 5 2 | 2 1 | 18 | | -0.306115 |
| 5 2 | 3 1 | 19 | | -0.252273 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.074342 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.052679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4225 %
Double Excitation Contribution (+/-): 15.1987 % / 69.3788 %
||T1||/||T2|| : 0.4270
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 | | -0.144203 |
| 5 2 | 1 1 | 17 | | -0.120706 |
| 6 1 | 1 1 | 1 | | 0.319103 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.509294 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.373702 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.601395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.078543
Printed all double excitations greater than 0.183932
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= 0.592407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223196 6.073483
2 0.593081 16.138556
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= 0.593081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223194 6.073410
2 0.593075 16.138405
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.736553043455572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.2862 % / 1.2920 %
||T1||/||T2|| : 7.8970
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 | | 0.979199 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033690 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059300 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030651 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9912 %
Double Excitation Contribution (+/-): 0.2291 % / 1.7797 %
||T1||/||T2|| : 6.9843
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 | | 0.894945 |
| 5 2 | 2 1 | 18 | | -0.306281 |
| 5 2 | 3 1 | 19 | | -0.252478 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.072938 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.052106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028347
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225094 6.125119
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225089 6.124971
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.104539973532169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4580 %
Double Excitation Contribution (+/-): 0.2796 % / 1.2624 %
||T1||/||T2|| : 7.9908
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 | | 0.979305 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033542 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.058267 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030115 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
*******************************************************************************
--------------------------
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= 0.771276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2672705728 7.2728022446
2 0.6254924154 17.0205144365
3 0.6979007562 18.9908456187
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.062357955102144
@@ 7 2 -108.704136112482573
@@ 7 3 -108.631727771657793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5196 %
Double Excitation Contribution : 7.4804 %
||T1||/||T2|| : 3.5168
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 | | 0.951157 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064476 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101688 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163617 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1387 %
Double Excitation Contribution : 9.8613 %
||T1||/||T2|| : 3.0234
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 | | 0.891182 |
| 5 3 | 2 1 | 21 | | -0.211885 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.185745 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065729 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.072508 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.189883
Printed all double excitations greater than 0.062805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9207 %
Double Excitation Contribution : 68.0793 %
||T1||/||T2|| : 0.6847
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 | | 0.243512 |
| 7 1 | 1 1 | 1 | | -0.472534 |
| 7 1 | 1 2 | 9 | | 0.122044 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.205111 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.585846 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.475085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.112997
Printed all double excitations greater than 0.165020
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= 0.697901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267726 7.285191
2 0.626492 17.047708
3 0.700577 19.063681
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= 0.700577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267711 7.284778
2 0.626459 17.046803
3 0.700484 19.061150
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.629144120425138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5735 %
Double Excitation Contribution : 7.4265 %
||T1||/||T2|| : 3.5306
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 | | 0.951428 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064273 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101195 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162922 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192430
Printed all double excitations greater than 0.054503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3570 %
Double Excitation Contribution : 9.6430 %
||T1||/||T2|| : 3.0611
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 | | 0.892610 |
| 5 3 | 2 1 | 21 | | -0.212116 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.181705 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065617 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.070130 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.190113
Printed all double excitations greater than 0.062106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1675 %
Double Excitation Contribution : 67.8325 %
||T1||/||T2|| : 0.6886
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 | | 0.239039 |
| 7 1 | 1 1 | 1 | | -0.477095 |
| 7 1 | 1 2 | 9 | | 0.122133 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.204013 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.584846 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.474100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.113433
Printed all double excitations greater than 0.164721
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= 0.626459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268147 7.296662
2 0.627390 17.072142
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= 0.627390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268142 7.296528
2 0.627379 17.071847
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.702249687509024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6255 %
Double Excitation Contribution : 7.3745 %
||T1||/||T2|| : 3.5440
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 | | 0.951689 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064085 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.100720 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162238 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192484
Printed all double excitations greater than 0.054312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5529 %
Double Excitation Contribution : 9.4471 %
||T1||/||T2|| : 3.0960
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 | | 0.893926 |
| 5 3 | 2 1 | 21 | | -0.212267 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.178010 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.065517 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.068011 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.190319
Printed all double excitations greater than 0.061472
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269993 7.346873
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269985 7.346666
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.059643511389112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8343 %
Double Excitation Contribution : 7.1657 %
||T1||/||T2|| : 3.5994
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 | | 0.952743 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.063298 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.098773 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.159515 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.192701
Printed all double excitations greater than 0.053538
*******************************************************************************
--------------------------
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= 0.748717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2222143474 6.0467599830
2 0.5913100464 16.0903648602
3 0.6514814990 17.7277133750
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.107414180545817
@@ 7 2 -108.738318481491987
@@ 7 3 -108.678147028906267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4040 %
Double Excitation Contribution (+/-): 0.2896 % / 1.3064 %
||T1||/||T2|| : 7.8521
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 | | 0.979150 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030910 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059778 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033725 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8923 %
Double Excitation Contribution (+/-): 0.2368 % / 1.8709 %
||T1||/||T2|| : 6.8150
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 | | 0.894958 |
| 5 3 | 2 1 | 21 | | -0.305689 |
| 5 3 | 3 1 | 22 | | -0.251817 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.076827 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.053447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1725 %
Double Excitation Contribution (+/-): 15.4679 % / 69.3596 %
||T1||/||T2|| : 0.4229
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 | | -0.142351 |
| 5 3 | 1 1 | 20 | | -0.131904 |
| 7 1 | 1 1 | 1 | | 0.311203 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.377181 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.511264 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.599417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.077904
Printed all double excitations greater than 0.184204
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= 0.651481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222841 6.063821
2 0.592442 16.121161
3 0.655415 17.834758
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= 0.655415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222824 6.063360
2 0.592406 16.120189
3 0.655267 17.830711
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= 0.655267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222825 6.063377
2 0.592407 16.120226
3 0.655272 17.830856
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.674356598059504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4154 %
Double Excitation Contribution (+/-): 0.2875 % / 1.2970 %
||T1||/||T2|| : 7.8809
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 | | 0.979180 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030753 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059464 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033702 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.2318 % / 1.8130 %
||T1||/||T2|| : 6.9214
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 | | 0.894921 |
| 5 3 | 2 1 | 21 | | -0.306115 |
| 5 3 | 3 1 | 22 | | -0.252273 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.074342 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.052679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4225 %
Double Excitation Contribution (+/-): 15.1987 % / 69.3788 %
||T1||/||T2|| : 0.4270
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 | | -0.144203 |
| 5 3 | 1 1 | 20 | | -0.120706 |
| 7 1 | 1 1 | 1 | | 0.319103 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.373702 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.509294 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.601395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.078543
Printed all double excitations greater than 0.183932
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= 0.592407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223196 6.073483
2 0.593081 16.138556
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= 0.593081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223194 6.073410
2 0.593075 16.138405
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.736553043455572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.2862 % / 1.2920 %
||T1||/||T2|| : 7.8970
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 | | 0.979199 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030651 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059300 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033690 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9912 %
Double Excitation Contribution (+/-): 0.2291 % / 1.7797 %
||T1||/||T2|| : 6.9843
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 | | 0.894945 |
| 5 3 | 2 1 | 21 | | -0.306281 |
| 5 3 | 3 1 | 22 | | -0.252478 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.072938 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.052106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028347
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225094 6.125119
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225089 6.124971
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.104539973532169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4580 %
Double Excitation Contribution (+/-): 0.2796 % / 1.2624 %
||T1||/||T2|| : 7.9908
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 | | 0.979305 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030115 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.058267 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033542 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
*******************************************************************************
--------------------------
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= 0.890423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2531646027 6.8889592736
2 0.2706128940 7.3637514304
3 0.8667656502 23.5858931266
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.076463925164333
@@ 8 2 -109.059015633922428
@@ 8 3 -108.462862877743589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3795 %
Double Excitation Contribution : 2.6205 %
||T1||/||T2|| : 6.0959
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 | | 0.690895 |
| 7 2 | 1 1 | 7 | | -0.690895 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006846 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006846 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009232 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010608 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009232 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010608 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013072 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007440 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.022899 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015159 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009484 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.017943 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022516 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007955 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009484 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014717 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014443 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012643 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012643 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014443 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013072 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007441 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.017943 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022516 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007955 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009484 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.022899 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015159 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009484 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014717 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007260 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007505 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011787 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023398 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013295 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006814 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007807 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023398 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007807 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009033 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008022 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008837 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013295 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009378 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009378 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010427 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010427 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006614 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024486 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007069 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006614 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024486 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007069 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006626 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010213 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007260 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007505 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011787 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013295 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013295 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006814 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023398 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007807 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023398 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007807 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009033 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008022 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008837 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006614 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006614 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009378 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010427 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007069 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009378 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010427 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024486 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024486 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007069 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006626 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010213 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013072 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018246 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009484 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017081 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010888 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009484 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006599 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018882 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007440 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006990 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009383 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014717 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009569 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010433 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010239 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013072 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010888 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009484 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007440 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018246 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009484 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006990 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009383 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014717 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009569 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010433 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010239 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018882 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017081 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.006475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8110 %
Double Excitation Contribution : 4.1890 %
||T1||/||T2|| : 4.7825
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 | | 0.686572 |
| 7 2 | 1 1 | 7 | | 0.686572 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.067139 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.056355 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.067139 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.056355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5840 %
Double Excitation Contribution : 27.4160 %
||T1||/||T2|| : 1.6271
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 | | 0.597549 |
| 7 2 | 2 1 | 8 | | 0.597560 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122033 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122035 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.158227 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.138593 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.138577 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.158230 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.118741 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.124864 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.137481 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.137479 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.124860 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.118739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.170393
Printed all double excitations greater than 0.104721
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= 0.866766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253603 6.900894
2 0.271067 7.376110
3 0.867226 23.598416
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= 0.867226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253595 6.900676
2 0.271059 7.375882
3 0.867218 23.598196
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.462410741597523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3770 %
Double Excitation Contribution : 2.6230 %
||T1||/||T2|| : 6.0929
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 | | 0.690869 |
| 7 2 | 1 1 | 7 | | -0.690869 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006849 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006849 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009238 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010615 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009238 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010615 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013070 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007439 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.022964 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015224 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009481 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.017994 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022571 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007979 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009481 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014714 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014448 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012645 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012645 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014448 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013070 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007439 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.017994 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022571 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007979 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009481 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.022964 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015224 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009481 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014714 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007260 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007505 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011787 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023394 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013294 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006815 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007807 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023394 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007807 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009029 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008014 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008839 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013294 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010432 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010432 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006614 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024483 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007069 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006614 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024483 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007069 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006631 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010211 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007260 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007505 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011787 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013294 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013294 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006815 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023394 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007807 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023394 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007807 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009029 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008014 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008839 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006614 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006614 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010432 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007069 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010432 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024483 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024483 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007069 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006631 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010211 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013070 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018305 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009481 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017071 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010958 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009481 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006597 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018875 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007439 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006958 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.009355 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014714 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009560 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010424 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010235 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013070 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010958 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009481 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007439 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018305 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009481 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006958 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.009355 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014714 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009560 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010424 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010235 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018875 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017071 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.006478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8148 %
Double Excitation Contribution : 4.1852 %
||T1||/||T2|| : 4.7848
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 | | 0.686569 |
| 7 2 | 1 1 | 7 | | 0.686569 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066922 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.056282 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066921 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.056282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4318 %
Double Excitation Contribution : 26.5682 %
||T1||/||T2|| : 1.6625
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 | | 0.600872 |
| 7 2 | 2 1 | 8 | | 0.600885 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.122443 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.122445 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.156561 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.124452 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.124338 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.156564 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119088 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.123165 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.138060 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.138058 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.123155 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.171385
Printed all double excitations greater than 0.103089
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= 0.271059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261407 7.113239
2 0.279222 7.598027
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= 0.279222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261332 7.111210
2 0.279140 7.595774
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.050488966603041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3411 %
Double Excitation Contribution : 2.6589 %
||T1||/||T2|| : 6.0506
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 | | 0.690431 |
| 7 2 | 1 1 | 7 | | -0.690431 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006913 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006913 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009358 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010739 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009358 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010739 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013011 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007379 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024028 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016231 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009436 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.018791 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.023381 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.008359 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009436 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014640 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014529 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012654 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012654 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014529 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013011 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007379 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.018791 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.023381 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.008359 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009436 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024028 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016231 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009436 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014640 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006538 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006538 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007248 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007503 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011766 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023293 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013220 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006834 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007800 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023293 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007800 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008922 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007852 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008827 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013220 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010473 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010473 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006618 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024385 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007058 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006618 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024385 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007058 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006694 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010191 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007248 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007503 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011766 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013220 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013220 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006834 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023293 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007800 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023293 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007800 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008922 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007852 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008827 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006618 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006618 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010473 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007058 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010473 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024385 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024385 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007058 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006694 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010191 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013011 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019220 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009436 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016850 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012070 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009436 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006537 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018725 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007379 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008841 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014640 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009394 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010252 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010151 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013011 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012070 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009436 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007379 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019220 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009436 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008841 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014640 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009394 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010252 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010151 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018725 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016850 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.006522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8858 %
Double Excitation Contribution : 4.1142 %
||T1||/||T2|| : 4.8276
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 | | 0.686523 |
| 7 2 | 1 1 | 7 | | 0.686523 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063157 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.054963 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063157 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.054963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040567
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261495 7.115638
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261493 7.115598
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.068135096833117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3411 %
Double Excitation Contribution : 2.6589 %
||T1||/||T2|| : 6.0506
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 | | 0.690431 |
| 7 2 | 1 1 | 7 | | -0.690431 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006913 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006913 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009358 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010739 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009358 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010739 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.013011 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.007379 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024028 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016231 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009436 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.018791 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.023381 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.008359 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009436 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014640 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014529 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012654 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012654 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014529 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.013011 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.007379 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.018791 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.023381 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.008359 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009436 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024028 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016231 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009436 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014640 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006538 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006538 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007248 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007503 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.011766 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023293 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.013220 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.006834 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.007800 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023293 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.007800 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.008922 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007852 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.008827 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.013220 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.009379 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.009379 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.010473 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.010473 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006618 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024385 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.007058 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006618 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024385 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007058 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.006694 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010191 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007248 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007503 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.011766 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.013220 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.013220 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.006834 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023293 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.007800 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023293 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.007800 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.008922 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007852 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.008827 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006618 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006618 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.009379 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.010473 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.007058 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.009379 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.010473 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024385 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024385 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007058 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.006694 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010191 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.013011 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019220 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009436 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016850 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012070 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009436 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006537 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018725 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.007379 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008841 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014640 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009394 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010252 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010151 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.013011 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012070 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009436 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.007379 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019220 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009436 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008841 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014640 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009394 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010252 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010151 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018725 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016850 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.006522
*******************************************************************************
--------------------------
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= 0.792982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2165862211 5.8936108760
2 0.2459190278 6.6917971495
3 0.6848894631 18.6367903222
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.113042306842260
@@ 8 2 -109.083709500126091
@@ 8 3 -108.644739064790656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.1093 % / 0.5788 %
||T1||/||T2|| : 12.0140
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 | | 0.695217 |
| 7 2 | 1 1 | 7 | | 0.695217 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003359 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003359 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003758 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003758 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005155 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005668 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005155 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005668 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006644 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006784 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012531 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009226 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003590 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003836 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007180 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007180 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003836 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006426 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012531 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004804 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009226 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003590 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006644 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006784 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003513 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003513 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003754 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003651 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006004 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012047 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003791 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005116 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003428 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004031 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003897 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004045 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003511 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003727 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004765 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003928 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006556 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006142 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004712 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005206 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013772 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004643 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004699 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006979 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003422 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012123 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004174 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005001 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006713 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003970 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003464 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003373 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004862 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003754 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003651 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006004 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003897 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003428 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006556 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004045 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003511 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012047 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004031 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004765 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003928 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003727 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003791 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005116 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006142 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003422 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004712 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005206 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003970 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013772 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004699 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006979 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006713 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004174 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005001 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012123 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003464 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004643 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003373 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004862 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005369 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006713 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004778 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005987 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005281 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003518 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005066 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004901 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009205 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003687 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004611 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007410 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004842 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004411 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005267 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005171 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005369 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006713 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006426 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004804 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005066 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004901 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003518 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003687 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004778 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005987 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004611 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007410 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004842 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004411 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005267 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005171 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009205 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.003318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7906 %
Double Excitation Contribution (+/-): 0.1335 % / 1.0759 %
||T1||/||T2|| : 9.0381
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 | | -0.695509 |
| 7 2 | 1 1 | 7 | | 0.695509 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.034227 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.028575 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.034227 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.028575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9836 %
Double Excitation Contribution (+/-): 0.6485 % / 97.3678 %
||T1||/||T2|| : 0.1423
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 | | 0.065448 |
| 8 1 | 1 2 | 4 | | -0.118616 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680743 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.028168
Printed all double excitations greater than 0.198006
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= 0.684889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217845 5.927851
2 0.247464 6.733830
3 0.688778 18.742613
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= 0.688778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217804 5.926756
2 0.247417 6.732566
3 0.688642 18.738900
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= 0.688642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217806 5.926795
2 0.247419 6.732610
3 0.688646 18.739024
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.640982041588828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3128 %
Double Excitation Contribution (+/-): 0.1087 % / 0.5785 %
||T1||/||T2|| : 12.0216
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 | | 0.695153 |
| 7 2 | 1 1 | 7 | | 0.695153 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003368 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003368 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003763 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003763 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005164 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005677 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005164 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005677 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006707 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006858 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012556 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009278 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003612 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003839 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007168 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007168 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003839 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006353 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012556 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004770 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009278 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003612 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006707 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006858 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003524 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003524 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003755 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003649 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006002 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012028 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003782 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005101 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003431 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004030 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003888 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004045 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003510 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003724 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004756 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003914 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006543 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006149 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004710 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005206 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013718 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004630 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004627 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006942 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003425 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012103 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004172 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004994 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006694 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003967 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003462 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003381 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004859 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003755 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003649 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006002 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003888 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003431 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006543 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004045 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003510 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012028 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004030 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004756 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003914 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003724 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003782 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005101 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006149 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003425 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004710 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005206 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003967 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013718 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004627 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006942 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006694 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004172 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004994 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012103 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003462 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004630 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003381 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004859 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005363 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006704 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004669 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006059 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005262 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003481 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005138 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004898 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009175 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003678 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004574 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007399 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004828 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004398 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005250 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005159 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005363 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006704 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006353 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004770 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005138 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004898 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003481 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003678 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004669 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006059 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004574 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007399 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004828 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004398 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005250 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005159 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009175 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7994 %
Double Excitation Contribution (+/-): 0.1329 % / 1.0677 %
||T1||/||T2|| : 9.0715
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 | | -0.695476 |
| 7 2 | 1 1 | 7 | | 0.695476 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.033742 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.028416 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.033742 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.028416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0167 %
Double Excitation Contribution (+/-): 0.6435 % / 97.3398 %
||T1||/||T2|| : 0.1435
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 | | 0.066338 |
| 8 1 | 1 2 | 4 | | -0.119462 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680579 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.028402
Printed all double excitations greater than 0.197973
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= 0.247419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221668 6.031892
2 0.252196 6.862599
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= 0.252196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221636 6.031033
2 0.252159 6.861598
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.077469416278745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3165 %
Double Excitation Contribution (+/-): 0.1068 % / 0.5766 %
||T1||/||T2|| : 12.0546
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 | | 0.694959 |
| 7 2 | 1 1 | 7 | | 0.694959 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003399 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003399 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003783 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003783 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005189 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005702 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005189 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005702 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006884 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007045 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012621 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009407 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003668 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003848 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007129 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007129 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003848 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006108 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012621 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004671 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009407 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003668 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006884 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007045 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003553 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003553 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003753 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003642 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005993 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011966 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003755 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005043 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003439 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003310 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004024 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003856 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004040 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003503 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003711 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004718 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003865 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006500 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006170 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004699 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005202 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013542 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004589 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004402 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006824 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003324 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003431 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012037 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004165 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004970 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006627 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003956 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003454 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003391 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004848 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003753 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003642 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005993 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003856 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003439 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006500 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003310 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004040 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003503 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011966 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004024 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004718 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003865 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003711 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003755 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005043 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006170 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003324 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003431 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004699 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005202 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003956 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013542 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004402 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006824 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006627 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004165 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004970 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012037 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003454 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004589 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003391 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004848 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005341 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006673 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004344 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006246 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005198 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003338 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005330 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004893 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009074 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003651 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004456 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007363 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004771 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004347 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005192 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005119 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005341 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006673 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006108 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004671 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005330 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004893 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003338 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003651 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004344 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006246 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004456 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007363 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004771 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004347 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005192 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005119 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009074 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8280 %
Double Excitation Contribution (+/-): 0.1308 % / 1.0412 %
||T1||/||T2|| : 9.1827
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 | | -0.695388 |
| 7 2 | 1 1 | 7 | | 0.695388 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.032275 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.027899 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.032275 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.027899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021652
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221848 6.036798
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221847 6.036760
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.107781659889582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3168 %
Double Excitation Contribution (+/-): 0.1067 % / 0.5765 %
||T1||/||T2|| : 12.0566
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 | | 0.694952 |
| 7 2 | 1 1 | 7 | | 0.694952 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003401 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003401 |
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | 0.003784 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003784 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005189 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005704 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005189 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005704 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006891 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007053 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012623 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009412 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003671 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003847 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007126 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007126 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003847 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006095 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012623 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004667 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009412 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003671 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006891 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007053 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003554 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003554 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003753 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003641 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005992 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011963 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003753 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005040 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003440 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003311 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004024 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003855 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004039 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003503 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003711 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004716 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003863 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004298 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006498 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006172 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004698 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.005201 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013535 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004588 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004394 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006819 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003325 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003431 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012035 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004165 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004968 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.006624 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003955 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003454 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003391 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004847 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003753 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003641 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005992 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003855 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003440 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006498 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003311 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004039 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003503 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011963 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004024 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004716 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003863 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003711 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004298 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003753 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005040 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006172 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.003325 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003431 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004698 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.005201 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003955 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013535 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004394 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006819 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.006624 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004165 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004968 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012035 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003454 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004588 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003391 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004847 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005339 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006671 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004330 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006254 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005194 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003332 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005338 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004893 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009067 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003650 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004452 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007361 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004767 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004343 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005188 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005117 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005339 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006671 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006095 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004667 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005338 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004893 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003332 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003650 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004330 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006254 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004452 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007361 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004767 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004343 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005188 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005117 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009067 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003306
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8920717143
Total MP2 energy: -109.3236455090
Total CC2 energy: -109.3376608027
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6473316 | 17.61479 | 142072.864 | 93.80 |
| ^1Ag | 2 | 0.7768133 | 21.13817 | 170490.820 | 91.77 |
| ^1Ag | 3 | 0.7866396 | 21.40555 | 172647.442 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6113076 | 16.63452 | 134166.500 | 98.01 |
| ^3Ag | 2 | 0.7339028 | 19.97051 | 161073.035 | 98.30 |
| ^3Ag | 3 | 0.7717373 | 21.00004 | 169376.754 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4863460 | 13.23415 | 106740.603 | 89.23 |
| ^1B3u | 2 | 0.6787422 | 18.46951 | 148966.694 | 96.65 |
| ^1B3u | 3 | 0.7548467 | 20.54042 | 165669.708 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3981445 | 10.83406 | 87382.612 | 97.77 |
| ^3B3u | 2 | 0.6530351 | 17.76999 | 143324.629 | 99.01 |
| ^3B3u | 3 | 0.7465880 | 20.31569 | 163857.122 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4863460 | 13.23415 | 106740.603 | 89.23 |
| ^1B2u | 2 | 0.6787422 | 18.46951 | 148966.694 | 96.65 |
| ^1B2u | 3 | 0.7548467 | 20.54042 | 165669.708 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3981445 | 10.83406 | 87382.612 | 97.77 |
| ^3B2u | 2 | 0.6530351 | 17.76999 | 143324.629 | 99.01 |
| ^3B2u | 3 | 0.7465880 | 20.31569 | 163857.122 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7868687 | 21.41179 | 172697.722 | 94.20 |
| ^1B1g | 2 | 0.7923839 | 21.56186 | 173908.172 | 94.80 |
| ^1B1g | 3 | 1.2070836 | 32.84641 | 264924.218 | 88.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7770756 | 21.14530 | 170548.370 | 98.62 |
| ^3B1g | 2 | 0.7925284 | 21.56579 | 173939.878 | 98.38 |
| ^3B1g | 3 | 1.2027882 | 32.72953 | 263981.485 | 95.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3150410 | 8.57270 | 69143.510 | 97.56 |
| ^1B1u | 2 | 0.4846220 | 13.18723 | 106362.224 | 97.11 |
| ^1B1u | 3 | 0.6378974 | 17.35807 | 140002.286 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2090946 | 5.68975 | 45890.957 | 99.46 |
| ^3B1u | 2 | 0.2519083 | 6.85477 | 55287.474 | 99.43 |
| ^3B1u | 3 | 0.5873909 | 15.98372 | 128917.392 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2786870 | 7.58346 | 61164.721 | 94.71 |
| ^1B2g | 2 | 0.6694707 | 18.21722 | 146931.834 | 96.89 |
| ^1B2g | 3 | 0.8486703 | 23.09349 | 186261.590 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2375302 | 6.46353 | 52131.855 | 98.61 |
| ^3B2g | 2 | 0.6310449 | 17.17161 | 138498.348 | 99.21 |
| ^3B2g | 3 | 0.8187682 | 22.27982 | 179698.852 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2786870 | 7.58346 | 61164.721 | 94.71 |
| ^1B3g | 2 | 0.6694707 | 18.21722 | 146931.834 | 96.89 |
| ^1B3g | 3 | 0.8486703 | 23.09349 | 186261.590 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2375302 | 6.46353 | 52131.855 | 98.61 |
| ^3B3g | 2 | 0.6310449 | 17.17161 | 138498.348 | 99.21 |
| ^3B3g | 3 | 0.8187682 | 22.27982 | 179698.852 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2910639 | 7.92025 | 63881.152 | 97.97 |
| ^1Au | 2 | 0.3150411 | 8.57271 | 69143.537 | 97.56 |
| ^1Au | 3 | 0.9237267 | 25.13588 | 202734.577 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2519083 | 6.85477 | 55287.481 | 99.43 |
| ^3Au | 2 | 0.2889969 | 7.86401 | 63427.490 | 99.25 |
| ^3Au | 3 | 0.9157094 | 24.91772 | 200974.976 | 98.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6903291969
2 ^1Ag -108.5608474612
3 ^1Ag -108.5510211694
1 ^3Ag -108.7263532440
2 ^3Ag -108.6037580469
3 ^3Ag -108.5659235185
1 ^1B3u -108.8513148242
2 ^1B3u -108.6589185963
3 ^1B3u -108.5828140660
1 ^3B3u -108.9395163229
2 ^3B3u -108.6846257352
3 ^3B3u -108.5910728146
1 ^1B2u -108.8513148242
2 ^1B2u -108.6589185963
3 ^1B2u -108.5828140660
1 ^3B2u -108.9395163229
2 ^3B2u -108.6846257352
3 ^3B2u -108.5910728146
1 ^1B1g -108.5507920784
2 ^1B1g -108.5452768622
3 ^1B1g -108.1305772359
1 ^3B1g -108.5605852438
2 ^3B1g -108.5451323982
3 ^3B1g -108.1348726458
1 ^1B1u -109.0226197861
2 ^1B1u -108.8530388474
3 ^1B1u -108.6997634445
1 ^3B1u -109.1285662134
2 ^3B1u -109.0857525355
3 ^3B1u -108.7502699377
1 ^1B2g -109.0589738259
2 ^1B2g -108.6681901034
3 ^1B2g -108.4889905453
1 ^3B2g -109.1001305905
2 ^3B2g -108.7066158898
3 ^3B2g -108.5188925803
1 ^1B3g -109.0589738259
2 ^1B3g -108.6681901034
3 ^1B3g -108.4889905453
1 ^3B3g -109.1001305905
2 ^3B3g -108.7066158898
3 ^3B3g -108.5188925803
1 ^1Au -109.0465968570
2 ^1Au -109.0226196626
3 ^1Au -108.4139340931
1 ^3Au -109.0857525032
2 ^3Au -109.0486638934
3 ^3Au -108.4219514267
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3376608027
Total CCSD energy: -109.3012990400
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5332337 | 14.51003 | 117031.263 | 1.75 |
| ^1Ag | 2 | 0.6540278 | 17.79700 | 143542.511 | 90.65 |
| ^1Ag | 3 | 0.7010552 | 19.07668 | 153863.819 | 6.80 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6189378 | 16.84216 | 135841.155 | 98.37 |
| ^3Ag | 2 | 0.7084345 | 19.27748 | 155483.410 | 84.55 |
| ^3Ag | 3 | 0.7413391 | 20.17286 | 162705.128 | 93.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4624208 | 12.58311 | 101489.631 | 74.58 |
| ^1B3u | 2 | 0.6546271 | 17.81331 | 143674.048 | 44.56 |
| ^1B3u | 3 | 0.6604081 | 17.97062 | 144942.832 | 83.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3901440 | 10.61636 | 85626.711 | 97.18 |
| ^3B3u | 2 | 0.5702789 | 15.51808 | 125161.761 | 5.97 |
| ^3B3u | 3 | 0.6328784 | 17.22150 | 138900.759 | 88.84 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4624208 | 12.58311 | 101489.631 | 74.58 |
| ^1B2u | 2 | 0.6546271 | 17.81331 | 143674.048 | 44.56 |
| ^1B2u | 3 | 0.6604081 | 17.97062 | 144942.832 | 83.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3901440 | 10.61636 | 85626.711 | 97.18 |
| ^3B2u | 2 | 0.5702789 | 15.51808 | 125161.761 | 5.97 |
| ^3B2u | 3 | 0.6328784 | 17.22150 | 138900.759 | 88.84 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5964632 | 16.23059 | 130908.546 | 0.02 |
| ^1B1g | 2 | 0.6708563 | 18.25493 | 147235.934 | 19.18 |
| ^1B1g | 3 | 0.6790045 | 18.47665 | 149024.265 | 1.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5323632 | 14.48634 | 116840.219 | 0.64 |
| ^3B1g | 2 | 0.5907146 | 16.07416 | 129646.870 | 3.04 |
| ^3B1g | 3 | 0.6637510 | 18.06158 | 145676.503 | 1.89 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2870645 | 7.81142 | 63003.375 | 96.09 |
| ^1B1u | 2 | 0.4820452 | 13.11712 | 105796.687 | 96.41 |
| ^1B1u | 3 | 0.6486958 | 17.65191 | 142372.274 | 93.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1722790 | 4.68795 | 37810.862 | 99.42 |
| ^3B1u | 2 | 0.2236348 | 6.08541 | 49082.173 | 99.35 |
| ^3B1u | 3 | 0.5856892 | 15.93741 | 128543.929 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2733165 | 7.43732 | 59986.047 | 94.17 |
| ^1B2g | 2 | 0.6441620 | 17.52854 | 141377.206 | 94.31 |
| ^1B2g | 3 | 0.7712756 | 20.98748 | 169275.427 | 47.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2274859 | 6.19021 | 49927.377 | 98.70 |
| ^3B2g | 2 | 0.6056146 | 16.47961 | 132917.034 | 98.76 |
| ^3B2g | 3 | 0.7487175 | 20.37364 | 164324.495 | 43.59 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2733165 | 7.43732 | 59986.047 | 94.17 |
| ^1B3g | 2 | 0.6441620 | 17.52854 | 141377.206 | 94.31 |
| ^1B3g | 3 | 0.7712756 | 20.98748 | 169275.427 | 47.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2274859 | 6.19021 | 49927.377 | 98.70 |
| ^3B3g | 2 | 0.6056146 | 16.47961 | 132917.034 | 98.76 |
| ^3B3g | 3 | 0.7487175 | 20.37364 | 164324.495 | 43.59 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2676277 | 7.28252 | 58737.497 | 97.30 |
| ^1Au | 2 | 0.2870645 | 7.81142 | 63003.372 | 96.09 |
| ^1Au | 3 | 0.8904230 | 24.22964 | 195425.257 | 86.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2236347 | 6.08541 | 49082.153 | 99.35 |
| ^3Au | 2 | 0.2589745 | 7.04706 | 56838.337 | 98.96 |
| ^3Au | 3 | 0.7929817 | 21.57813 | 174039.356 | 3.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7680653654
2 ^1Ag -108.6472712331
3 ^1Ag -108.6002438894
1 ^3Ag -108.6823611931
2 ^3Ag -108.5928644922
3 ^3Ag -108.5599599224
1 ^1B3u -108.8388782501
2 ^1B3u -108.6466719047
3 ^1B3u -108.6408909009
1 ^3B3u -108.9111550340
2 ^3B3u -108.7310200903
3 ^3B3u -108.6684206108
1 ^1B2u -108.8388782501
2 ^1B2u -108.6466719047
3 ^1B2u -108.6408909009
1 ^3B2u -108.9111550340
2 ^3B2u -108.7310200903
3 ^3B2u -108.6684206108
1 ^1B1g -108.7048358111
2 ^1B1g -108.6304427562
3 ^1B1g -108.6222945223
1 ^3B1g -108.7689358270
2 ^3B1g -108.7105844284
3 ^3B1g -108.6375480483
1 ^1B1u -109.0142345385
2 ^1B1u -108.8192538598
3 ^1B1u -108.6526032215
1 ^3B1u -109.1290200759
2 ^3B1u -109.0776642038
3 ^3B1u -108.7156097978
1 ^1B2g -109.0279824963
2 ^1B2g -108.6571370849
3 ^1B2g -108.5300234360
1 ^3B2g -109.0738131710
2 ^3B2g -108.6956844674
3 ^3B2g -108.5525815452
1 ^1B3g -109.0279824963
2 ^1B3g -108.6571370849
3 ^1B3g -108.5300234360
1 ^3B3g -109.0738131710
2 ^3B3g -108.6956844674
3 ^3B3g -108.5525815452
1 ^1Au -109.0336713096
2 ^1Au -109.0142345508
3 ^1Au -108.4108760454
1 ^3Au -109.0776642949
2 ^3Au -109.0423245207
3 ^3Au -108.5083173803
Total SCF energy: -108.8920717143
Total RSTAR energy: -109.3012990400
Total CC3 energy: -109.3296285279
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4533037 | 12.33502 | 99488.658 | 1.06 |
| ^1Ag | 2 | 0.5917908 | 16.10345 | 129883.077 | 6.60 |
| ^1Ag | 3 | 0.6197540 | 16.86436 | 136020.282 | 2.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6112540 | 16.63307 | 134154.736 | 97.87 |
| ^3Ag | 2 | 0.6242581 | 16.98693 | 137008.825 | 14.35 |
| ^3Ag | 3 | 0.7212653 | 19.62663 | 158299.431 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4342066 | 11.81536 | 95297.323 | 52.04 |
| ^1B3u | 2 | 0.5651991 | 15.37985 | 124046.859 | 36.86 |
| ^1B3u | 3 | 0.6039602 | 16.43459 | 132553.938 | 9.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3846423 | 10.46665 | 84419.224 | 94.70 |
| ^3B3u | 2 | 0.4722686 | 12.85108 | 103650.969 | 3.54 |
| ^3B3u | 3 | 0.5230949 | 14.23414 | 114806.062 | 18.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4342066 | 11.81536 | 95297.323 | 52.04 |
| ^1B2u | 2 | 0.5651991 | 15.37985 | 124046.859 | 36.86 |
| ^1B2u | 3 | 0.6039602 | 16.43459 | 132553.938 | 9.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3846423 | 10.46665 | 84419.224 | 94.70 |
| ^3B2u | 2 | 0.4722686 | 12.85108 | 103650.969 | 3.54 |
| ^3B2u | 3 | 0.5230949 | 14.23414 | 114806.062 | 18.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5219528 | 14.20306 | 114555.393 | 0.02 |
| ^1B1g | 2 | 0.5700162 | 15.51093 | 125104.096 | 0.37 |
| ^1B1g | 3 | 0.5925843 | 16.12504 | 130057.221 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4556896 | 12.39994 | 100012.301 | 0.40 |
| ^3B1g | 2 | 0.5068083 | 13.79095 | 111231.554 | 1.30 |
| ^3B1g | 3 | 0.5535757 | 15.06356 | 121495.822 | 0.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2791411 | 7.59582 | 61264.386 | 95.89 |
| ^1B1u | 2 | 0.4381570 | 11.92286 | 96164.354 | 96.31 |
| ^1B1u | 3 | 0.6365249 | 17.32072 | 139701.057 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1744901 | 4.74812 | 38296.148 | 99.36 |
| ^3B1u | 2 | 0.2218473 | 6.03677 | 48689.864 | 99.32 |
| ^3B1u | 3 | 0.5780246 | 15.72885 | 126861.728 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2699850 | 7.34667 | 59254.861 | 92.83 |
| ^1B2g | 2 | 0.6273788 | 17.07185 | 137693.738 | 90.55 |
| ^1B2g | 3 | 0.7004844 | 19.06115 | 153738.556 | 32.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2250886 | 6.12497 | 49401.227 | 98.46 |
| ^3B2g | 2 | 0.5930755 | 16.13840 | 130165.022 | 97.99 |
| ^3B2g | 3 | 0.6552719 | 17.83086 | 143815.564 | 15.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2699850 | 7.34667 | 59254.861 | 92.83 |
| ^1B3g | 2 | 0.6273788 | 17.07185 | 137693.738 | 90.55 |
| ^1B3g | 3 | 0.7004844 | 19.06115 | 153738.556 | 32.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2250886 | 6.12497 | 49401.227 | 98.46 |
| ^3B3g | 2 | 0.5930755 | 16.13840 | 130165.022 | 97.99 |
| ^3B3g | 3 | 0.6552719 | 17.83086 | 143815.564 | 15.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2614934 | 7.11560 | 57391.174 | 97.34 |
| ^1Au | 2 | 0.2791396 | 7.59577 | 61264.052 | 95.89 |
| ^1Au | 3 | 0.8672178 | 23.59820 | 190332.302 | 73.43 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2218469 | 6.03676 | 48689.759 | 99.32 |
| ^3Au | 2 | 0.2521591 | 6.86160 | 55342.528 | 98.83 |
| ^3Au | 3 | 0.6886465 | 18.73902 | 151140.432 | 2.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8763248439
2 ^1Ag -108.7378376781
3 ^1Ag -108.7098745156
1 ^3Ag -108.7183745708
2 ^3Ag -108.7053703830
3 ^3Ag -108.6083632432
1 ^1B3u -108.8954219734
2 ^1B3u -108.7644294453
3 ^1B3u -108.7256683427
1 ^3B3u -108.9449862362
2 ^3B3u -108.8573599589
3 ^3B3u -108.8065336136
1 ^1B2u -108.8954219734
2 ^1B2u -108.7644294453
3 ^1B2u -108.7256683427
1 ^3B2u -108.9449862362
2 ^3B2u -108.8573599589
3 ^3B2u -108.8065336136
1 ^1B1g -108.8076757461
2 ^1B1g -108.7596123181
3 ^1B1g -108.7370442221
1 ^3B1g -108.8739389502
2 ^3B1g -108.8228202703
3 ^3B1g -108.7760528277
1 ^1B1u -109.0504874418
2 ^1B1u -108.8914714855
3 ^1B1u -108.6931036704
1 ^3B1u -109.1551384359
2 ^3B1u -109.1077811835
3 ^3B1u -108.7516039591
1 ^1B2g -109.0596435114
2 ^1B2g -108.7022496875
3 ^1B2g -108.6291441204
1 ^3B2g -109.1045399735
2 ^3B2g -108.7365530435
3 ^3B2g -108.6743565981
1 ^1B3g -109.0596435114
2 ^1B3g -108.7022496875
3 ^1B3g -108.6291441204
1 ^3B3g -109.1045399735
2 ^3B3g -108.7365530435
3 ^3B3g -108.6743565981
1 ^1Au -109.0681350968
2 ^1Au -109.0504889666
3 ^1Au -108.4624107416
1 ^3Au -109.1077816599
2 ^3Au -109.0774694163
3 ^3Au -108.6409820416
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8585.305 2048.245
Date and time (Linux) : Wed Oct 9 10:04:37 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 23 minutes 6 seconds
Total wall time used in DALTON: 34 minutes 8 seconds
Date and time (Linux) : Wed Oct 9 10:04:37 2019
Host name : nazare086.cluster
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