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BSE-PES/Data/diatomics/N2/TZ/n2_n2-17.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:32:47 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.85000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.666221 0.000000 1.000000 0.000000
IC 5.666221 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89191.55 MHz ( 2.975110 cm-1)
@ Nuclear repulsion energy : 28.823529411765 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.760481 -1.421138 -0.420211
Huckel EHT eigenvalues for symmetry : 2
-0.690547
Huckel EHT eigenvalues for symmetry : 3
-0.690547
Huckel EHT eigenvalues for symmetry : 5
-15.721228 -0.794022 -0.160519
Huckel EHT eigenvalues for symmetry : 6
-0.326853
Huckel EHT eigenvalues for symmetry : 7
-0.326853
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:32:47 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.279369346 3.94D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995703
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.810227323 9.21D-01 -5.31D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.972234
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.838638455 1.53D-01 -2.84D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983283
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.840371345 3.28D-02 -1.73D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982746
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.840468960 3.80D-03 -9.76D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982958
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.840470433 3.69D-04 -1.47D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982950
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.840470445 5.86D-05 -1.15D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982954
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.840470445 6.86D-06 -4.26D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982954
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.840470445 4.54D-07 -4.55D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.840470445396 4.54D-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 -15.61119525 -1.61170389 -0.64933240 0.42053790 0.51680284
1.04538919 1.53914638 2.00832463 3.22379714 3.92494171
4.41371191 4.83828574 5.83394599 8.27996630 9.62949457
11.84628319
2 B3u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
4.25279524 5.38514529 5.79640547
3 B2u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
4.25279524 5.38514529 5.79640547
4 B1g 1.04538919 3.92494171 4.83828574
5 B1u -15.59621449 -0.70848097 0.43123024 0.77410206 1.42634748
1.59010175 1.97621638 2.86123524 4.67127344 4.88664354
5.49597515 5.86241970 6.42189197 11.91683338 12.08761234
39.78880046
6 B2g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
4.63508415 6.62579998 7.89969459
7 B3g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
4.63508415 6.62579998 7.89969459
8 Au 1.59010175 4.88664354 5.86241970
E(LUMO) : 0.26453059 au (symmetry 7)
- E(HOMO) : -0.64933240 au (symmetry 1)
------------------------------------------
gap : 0.91386299 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.840470445396
@ Nuclear repulsion: 28.823529411765
@ Electronic energy: -137.663999857161
@ Final gradient norm: 0.000000453871
Date and time (Linux) : Wed Oct 9 08:32:47 2019
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7030 -0.0456 0.0182 0.0531 0.0543 -0.0000 0.1666
2 N :s -0.0075 0.6110 0.2560 -0.1006 0.1895 0.0000 1.0263
3 N :s 0.0055 -0.0142 -0.0169 -0.5468 0.1488 0.0000 -0.9426
4 N :s -0.0004 -0.1530 0.2159 2.0958 0.0292 0.0000 1.2636
5 N :pz -0.0071 -0.4859 0.7479 -0.1514 -0.1644 -0.0000 -0.2905
6 N :pz 0.0037 0.1515 -0.1189 -0.1259 -0.6419 0.0000 0.8490
7 N :pz 0.0028 0.1465 -0.1161 -0.1429 1.6334 -0.0000 -1.1455
8 N :dxx 0.0003 -0.0060 0.0047 -0.0603 -0.0033 0.0013 -0.1064
9 N :dyy 0.0003 -0.0060 0.0047 -0.0603 -0.0033 -0.0013 -0.1064
10 N :dzz 0.0012 0.0165 -0.0137 -0.0671 0.0304 0.0000 -0.0981
11 N :dxx 0.0014 -0.0104 -0.0031 -0.4012 0.0863 -0.2884 -0.8130
12 N :dyy 0.0014 -0.0104 -0.0031 -0.4012 0.0863 0.2884 -0.8130
13 N :dzz 0.0010 -0.0045 -0.0085 -0.4619 -0.0793 -0.0000 0.0097
14 N :fxxz 0.0001 -0.0032 0.0012 0.0062 0.0405 0.0006 -0.0247
15 N :fyyz 0.0001 -0.0032 0.0012 0.0062 0.0405 -0.0006 -0.0247
16 N :fzzz -0.0000 -0.0069 0.0040 0.0102 0.0702 -0.0000 -0.1007
Orbital 8 9 10 11 12 13
1 N :s 0.5459 -0.2526 0.0000 -0.3527 0.0000 0.9065
2 N :s 2.4870 -1.0968 0.0000 -1.2522 0.0000 2.8093
3 N :s -0.2476 -0.3455 -0.0000 1.1915 -0.0000 -1.4061
4 N :s 0.1706 0.9171 0.0000 -0.0789 -0.0000 -0.1437
5 N :pz 1.1051 1.9153 0.0000 -0.3373 -0.0000 0.3570
6 N :pz -1.8292 -3.6568 -0.0000 -1.1759 0.0000 -4.4020
7 N :pz 0.4679 -0.7467 -0.0000 0.9081 -0.0000 0.1552
8 N :dxx -0.0645 -0.0136 0.1610 -0.0622 0.3757 -0.1281
9 N :dyy -0.0645 -0.0136 -0.1610 -0.0622 -0.3757 -0.1281
10 N :dzz -0.0621 -0.0736 -0.0000 0.4685 -0.0000 -0.4193
11 N :dxx -0.3083 -0.3035 -0.1272 0.4635 -0.1413 -0.5376
12 N :dyy -0.3083 -0.3035 0.1272 0.4635 0.1413 -0.5376
13 N :dzz -1.0000 0.6135 -0.0000 -0.3526 -0.0000 -0.0693
14 N :fxxz 0.1096 0.1465 -0.2583 0.1171 0.1604 0.6384
15 N :fyyz 0.1096 0.1465 0.2583 0.1171 -0.1604 0.6384
16 N :fzzz 0.2017 0.3533 -0.0000 0.3792 -0.0000 0.6388
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
2 N :px -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
3 N :px -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
4 N :dxz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
5 N :dxz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
6 N :fxxx -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
7 N :fxyy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
8 N :fxzz 0.0066 0.0695 -0.0388 -0.3925 -0.0000 0.0483 -0.6875
Orbital 8
1 N :px 1.3111
2 N :px -2.1638
3 N :px -0.2951
4 N :dxz -0.4402
5 N :dxz 0.4352
6 N :fxxx 0.3856
7 N :fxyy 0.3856
8 N :fxzz -0.2966
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
2 N :py -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
3 N :py -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
4 N :dyz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
5 N :dyz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
6 N :fxxy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
7 N :fyyy -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
8 N :fyzz 0.0066 0.0695 -0.0388 -0.3925 0.0000 0.0483 -0.6875
Orbital 8
1 N :py 1.3111
2 N :py -2.1638
3 N :py -0.2951
4 N :dyz -0.4402
5 N :dyz 0.4352
6 N :fxxy 0.3856
7 N :fyyy 0.3856
8 N :fyzz -0.2966
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0027 -0.3220 0.7514
2 N :dxy 0.5768 0.2543 -0.2826
3 N :fxyz -0.0012 0.5166 0.3208
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7056 -0.0005 -0.0337 0.0644 0.0665 -0.0000 -0.1795
2 N :s -0.0044 0.5986 -0.3894 0.0835 -0.1905 -0.0000 -1.1433
3 N :s 0.0053 -0.0000 -0.1331 -0.8687 0.0139 -0.0000 1.7480
4 N :s -0.0047 0.0367 -9.0504 23.8041 10.6391 0.0000 -13.2760
5 N :pz -0.0063 0.3701 -0.0560 -0.1628 0.2877 -0.0000 -0.7078
6 N :pz 0.0025 -0.0196 0.0327 -1.2230 -0.2266 -0.0000 0.0297
7 N :pz 0.0027 -0.0129 4.1710 -7.0893 -3.8635 -0.0000 3.3740
8 N :dxx 0.0002 0.0021 -0.0209 -0.0925 -0.0130 0.0126 0.1926
9 N :dyy 0.0002 0.0021 -0.0209 -0.0925 -0.0130 -0.0126 0.1926
10 N :dzz 0.0015 -0.0014 -0.0021 -0.0538 0.0266 0.0000 0.1489
11 N :dxx 0.0015 0.0062 -0.0175 -0.8566 -0.3421 -0.5243 1.4768
12 N :dyy 0.0015 0.0062 -0.0175 -0.8566 -0.3421 0.5243 1.4768
13 N :dzz 0.0020 -0.0018 -0.2039 -0.4733 0.4791 -0.0000 1.3906
14 N :fxxz 0.0000 0.0013 0.0181 0.0354 -0.0267 0.0199 -0.0349
15 N :fyyz 0.0000 0.0013 0.0181 0.0354 -0.0267 -0.0199 -0.0349
16 N :fzzz -0.0004 0.0013 0.0228 0.0041 -0.0452 0.0000 -0.0272
Orbital 8 9 10 11 12
1 N :s -0.3118 -0.2426 0.0000 -0.0463 -0.0000
2 N :s -1.7759 -0.3762 -0.0000 -0.2357 -0.0000
3 N :s 0.1622 3.0242 0.0000 0.5694 -0.0000
4 N :s -8.8505 -3.5476 -0.0000 3.3150 -0.0000
5 N :pz 1.8210 1.1549 0.0000 -0.8132 -0.0000
6 N :pz -0.9234 -3.6628 -0.0000 -0.5300 0.0000
7 N :pz 2.4516 -0.1127 0.0000 -0.7268 0.0000
8 N :dxx -0.0340 0.3542 -0.3507 0.1075 -0.2607
9 N :dyy -0.0340 0.3542 0.3507 0.1075 0.2607
10 N :dzz 0.1846 0.4093 -0.0000 0.0111 0.0000
11 N :dxx 0.6531 1.0064 0.3826 -0.2461 -0.1417
12 N :dyy 0.6531 1.0064 -0.3826 -0.2461 0.1417
13 N :dzz -0.1827 1.8887 0.0000 0.2601 -0.0000
14 N :fxxz 0.1505 -0.0274 -0.2651 0.4977 0.5304
15 N :fyyz 0.1505 -0.0274 0.2651 0.4977 -0.5304
16 N :fzzz 0.0727 -0.1893 0.0000 -0.1368 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
2 N :px -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
3 N :px 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
4 N :dxz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
5 N :dxz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
6 N :fxxx 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
7 N :fxyy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
8 N :fxzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
Orbital 8
1 N :px 1.0214
2 N :px -0.3979
3 N :px 0.2077
4 N :dxz -1.4171
5 N :dxz -1.1545
6 N :fxxx 0.1150
7 N :fxyy 0.1150
8 N :fxzz 1.0606
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
2 N :py -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
3 N :py 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
4 N :dyz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
5 N :dyz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
6 N :fxxy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
7 N :fyyy 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
8 N :fyzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
Orbital 8
1 N :py 1.0214
2 N :py -0.3979
3 N :py 0.2077
4 N :dyz -1.4171
5 N :dyz -1.1545
6 N :fxxy 0.1150
7 N :fyyy 0.1150
8 N :fyzz 1.0606
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0252 -0.7014 0.5214
2 N :dxy 1.0487 0.7652 0.2834
3 N :fxyz -0.0398 -0.5302 -1.0608
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 08:32:47 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.2084485474983495
Iter. 1: Coupled cluster CC2 energy : -109.2083746256172105
Iter. 2: Coupled cluster CC2 energy : -109.2110194973641342
Iter. 3: Coupled cluster CC2 energy : -109.2113201024675107
Iter. 4: Coupled cluster CC2 energy : -109.2112730108112828
Iter. 5: Coupled cluster CC2 energy : -109.2112720107186732
Iter. 6: Coupled cluster CC2 energy : -109.2112733056931830
Iter. 7: Coupled cluster CC2 energy : -109.2112732575884166
Iter. 8: Coupled cluster CC2 energy : -109.2112732125646204
Iter. 9: Coupled cluster CC2 energy : -109.2112732148598440
CC2 energy converged to within 0.10D-07 is -109.211273214860
Final 2-norm of the CC vector function: 2.63276461D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8404704454
Total MP2 energy: -109.2084485475
Total CC2 energy: -109.2112732149
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7089277970 19.2909066603
2 0.7840467606 21.3349976400
3 0.8162804376 22.2121206099
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.502345417895867
@@ 1 2 -108.427226454307672
@@ 1 3 -108.394992777286930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5175 %
Double Excitation Contribution : 4.4825 %
||T1||/||T2|| : 4.6161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.958784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.045463 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.081389 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.046462 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.081389 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.046462 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.047592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9516 %
Double Excitation Contribution : 3.0484 %
||T1||/||T2|| : 5.6395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.578901 |
| 2 2 | 1 1 | 40 | | -0.268076 |
| 3 3 | 1 1 | 47 | | -0.268076 |
| 5 5 | 1 2 | 68 | | 0.682274 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.038093 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.052771 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.038717 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.038717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9442 %
Double Excitation Contribution : 6.0558 %
||T1||/||T2|| : 3.9387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.722934 |
| 5 5 | 1 2 | 68 | | -0.638659 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.085053 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.085053 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.081036 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.081036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193850
Printed all double excitations greater than 0.049217
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6500287237 17.6881813469
2 0.7318098883 19.9135600391
3 0.8111877094 22.0735404258
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.561244491205287
@@ 1 2 -108.479463326561728
@@ 1 3 -108.400085505501281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9375 %
Double Excitation Contribution (+/-): 0.3554 % / 0.7071 %
||T1||/||T2|| : 9.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.936729 |
| 5 5 | 1 2 | 68 | | 0.241021 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.023494 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.023494 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.033324 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.033324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0036 %
Double Excitation Contribution (+/-): 0.2803 % / 0.7161 %
||T1||/||T2|| : 9.9678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.252726 |
| 1 1 | 2 3 | 28 | | 0.666334 |
| 5 5 | 1 2 | 68 | | 0.686602 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.020207 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.020207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7321 %
Double Excitation Contribution (+/-): 0.7536 % / 1.5142 %
||T1||/||T2|| : 6.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.708409 |
| 2 2 | 1 1 | 40 | | -0.198984 |
| 3 3 | 1 1 | 47 | | -0.198984 |
| 5 5 | 1 2 | 68 | | -0.610795 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.030870 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.030870 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.033335 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.043375 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.033335 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.043375 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.038324 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.038324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030119
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5782313647 15.7344758281
2 0.7493038186 20.3895940967
3 0.8038921344 21.8750177335
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.633041850121799
@@ 2 2 -108.461969396303459
@@ 2 3 -108.407381080422780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3393 %
Double Excitation Contribution : 4.6607 %
||T1||/||T2|| : 4.5228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.958679 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.107535 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.049848 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.084356 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046977 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.047929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9113 %
Double Excitation Contribution : 4.0887 %
||T1||/||T2|| : 4.8433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.971845 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.061863 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.073826 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043346 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.074886 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043226 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.045804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0258 %
Double Excitation Contribution : 2.9742 %
||T1||/||T2|| : 5.7116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.978660 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | -0.034841 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070995 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.052655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034492
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4791081842 13.0371968795
2 0.7289300296 19.8351950982
3 0.7912325888 21.5305339722
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.732165030618489
@@ 2 2 -108.482343185239429
@@ 2 3 -108.420040626099450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9732 %
Double Excitation Contribution (+/-): 0.2651 % / 0.7617 %
||T1||/||T2|| : 9.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.965236 |
| 6 5 | 2 2 | 47 | | -0.226780 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.026895 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.026938 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.037851 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021706 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8086 %
Double Excitation Contribution (+/-): 0.3648 % / 0.8266 %
||T1||/||T2|| : 9.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.316721 |
| 2 1 | 1 3 | 15 | | 0.934029 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.029210 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.024041 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035352 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0031 %
Double Excitation Contribution (+/-): 0.2748 % / 0.7222 %
||T1||/||T2|| : 9.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.932725 |
| 2 1 | 1 3 | 15 | | -0.319433 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.023079 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019969
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5782313647 15.7344758281
2 0.7493038186 20.3895940967
3 0.8038921344 21.8750177335
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.633041850121813
@@ 3 2 -108.461969396303473
@@ 3 3 -108.407381080422766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3393 %
Double Excitation Contribution : 4.6607 %
||T1||/||T2|| : 4.5228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.958679 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.084356 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046977 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.107535 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.049848 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.047929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9113 %
Double Excitation Contribution : 4.0887 %
||T1||/||T2|| : 4.8433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.971845 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.061863 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.074886 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043226 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.073826 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043346 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.045804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0258 %
Double Excitation Contribution : 2.9742 %
||T1||/||T2|| : 5.7116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.978660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | -0.034841 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.052655 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034492
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4791081842 13.0371968795
2 0.7289300296 19.8351950982
3 0.7912325888 21.5305339722
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.732165030618489
@@ 3 2 -108.482343185239444
@@ 3 3 -108.420040626099450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9732 %
Double Excitation Contribution (+/-): 0.2651 % / 0.7617 %
||T1||/||T2|| : 9.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.965236 |
| 7 5 | 2 2 | 47 | | -0.226780 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.037851 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021706 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.026895 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023429 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.026938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8086 %
Double Excitation Contribution (+/-): 0.3648 % / 0.8266 %
||T1||/||T2|| : 9.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.316721 |
| 3 1 | 1 3 | 15 | | 0.934029 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.029210 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.024041 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034898 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0031 %
Double Excitation Contribution (+/-): 0.2748 % / 0.7222 %
||T1||/||T2|| : 9.9654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.932725 |
| 3 1 | 1 3 | 15 | | -0.319433 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024782 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.023079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8612935547 23.4369898348
2 0.8653144971 23.5464052435
3 1.2184107623 33.1546433772
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.349979660149870
@@ 4 2 -108.345958717741382
@@ 4 3 -107.992862452608165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3144 %
Double Excitation Contribution : 2.6856 %
||T1||/||T2|| : 6.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.696558 |
| 3 2 | 1 1 | 10 | | 0.696558 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041037 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.038525 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038525 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.041037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197296
Printed all double excitations greater than 0.032776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4548 %
Double Excitation Contribution : 2.5452 %
||T1||/||T2|| : 6.1879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.697070 |
| 3 2 | 1 1 | 10 | | -0.697070 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.035884 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.035884 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.035884 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.035884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9763 %
Double Excitation Contribution : 4.0237 %
||T1||/||T2|| : 4.8839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.978440 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.062551 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.071014 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.041475 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.043225 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.071014 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.041475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040118
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8471295410 23.0515674150
2 0.8664291686 23.5767369970
3 1.2050057774 32.7898751840
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.364143673886048
@@ 4 2 -108.344844046276663
@@ 4 3 -108.006267437461148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2554 %
Double Excitation Contribution (+/-): 0.1820 % / 0.5626 %
||T1||/||T2|| : 11.5453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.702992 |
| 3 2 | 1 1 | 10 | | 0.702992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003498 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.003498 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006800 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004946 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005192 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007826 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004044 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004534 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005134 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008856 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.005076 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009312 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.003989 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005192 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007826 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004534 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004044 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004946 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006800 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004881 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007668 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009758 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007668 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004881 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008347 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.010957 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005134 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008856 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009312 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.005076 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.003989 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008347 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.010957 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006044 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.011031 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009793 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011346 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005060 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005810 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016502 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004154 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008666 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.011903 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005041 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.006221 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004698 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004092 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.003914 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005237 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003614 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004216 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006124 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.003499 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004542 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015242 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003772 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004629 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004766 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007952 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005307 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004092 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.003914 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005237 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003614 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004216 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006124 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.003499 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.006044 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.011031 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009793 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011346 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005060 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.005810 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015242 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005307 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016502 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.008666 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.011903 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005041 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006221 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004698 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003772 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004629 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004766 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004154 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004542 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007952 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.003578 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.003750 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008680 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.003823 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.003578 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.003741 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.003750 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008680 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.003823 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.003741 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004195 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004195 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007695 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.003495 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.009071 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004937 |
| 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | -0.003490 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.003867 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.011368 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005939 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.003495 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007695 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.011368 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005939 |
| 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | -0.003490 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.009071 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004937 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.003867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.003452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1723 %
Double Excitation Contribution (+/-): 0.1881 % / 0.6396 %
||T1||/||T2|| : 10.9458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.703201 |
| 3 2 | 1 1 | 10 | | -0.703201 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.019389 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.3117 % / 0.8139 %
||T1||/||T2|| : 9.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.990594 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.025096 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.025096 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.034902 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | 0.021454 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.034902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5733669503 15.6021083792
2 0.6916386585 18.8204452718
3 0.7293083158 19.8454887898
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.637906264513745
@@ 5 2 -108.519634556325926
@@ 5 3 -108.481964899022344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8896 %
Double Excitation Contribution : 2.1104 %
||T1||/||T2|| : 6.8107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.683913 |
| 7 3 | 1 1 | 51 | | -0.683913 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.034249 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.034249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8698 %
Double Excitation Contribution : 3.1302 %
||T1||/||T2|| : 5.5630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.559782 |
| 5 1 | 1 3 | 29 | | 0.410490 |
| 6 2 | 1 1 | 43 | | 0.485022 |
| 7 3 | 1 1 | 51 | | 0.485022 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.035385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9964 %
Double Excitation Contribution : 5.0036 %
||T1||/||T2|| : 4.3572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.400552 |
| 5 1 | 1 3 | 29 | | 0.843501 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.053324 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.056150 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.076081 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.050569 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.076081 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.050569 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.046467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044738
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4823182492 13.1245471908
2 0.5225423850 14.2191016036
3 0.6776666538 18.4402476829
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.728954965648555
@@ 5 2 -108.688730829882701
@@ 5 3 -108.533606561056288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5289 %
Double Excitation Contribution (+/-): 0.1451 % / 0.3260 %
||T1||/||T2|| : 14.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.670991 |
| 6 2 | 2 1 | 44 | | -0.203249 |
| 7 3 | 1 1 | 51 | | 0.670991 |
| 7 3 | 2 1 | 52 | | -0.203249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003038 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003092 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003092 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003038 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009645 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003107 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004206 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003006 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003499 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003493 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005456 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003229 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003832 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003687 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.003273 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004403 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005740 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003672 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011854 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004275 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006105 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.002951 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003932 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003647 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003229 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003832 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003687 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003006 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003499 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006105 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.003273 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004403 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005740 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.003672 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.002951 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003932 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.003801 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009645 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006807 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003908 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003493 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004048 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003414 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002750 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008737 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003107 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004206 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003554 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011854 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004275 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003647 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005456 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003433 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004171 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003433 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004171 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002850 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008273 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003199 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008273 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003199 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.002779 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.002779 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006162 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004530 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003825 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003103 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003946 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002789 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003122 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003186 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006162 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004209 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003227 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004558 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004070 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.002912 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004697 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006297 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.002762 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.007901 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.002818 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007325 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003227 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003939 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.007901 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.002818 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003205 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002850 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008273 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003199 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008273 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003199 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.002779 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.002779 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004530 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003825 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003103 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003946 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002789 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003122 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003186 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006162 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006162 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.007901 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.002818 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004209 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007325 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007901 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003227 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003227 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004558 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004070 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.002912 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004697 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006297 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002762 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.002818 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003939 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003205 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003832 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003832 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003801 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008737 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006807 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003908 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004048 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003414 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002750 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.002746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5033 %
Double Excitation Contribution (+/-): 0.1258 % / 0.3708 %
||T1||/||T2|| : 14.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.679540 |
| 7 3 | 1 1 | 51 | | 0.679540 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003296 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003296 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005200 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010576 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004077 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004657 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004249 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.008185 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004503 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004462 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004914 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003208 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003401 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004006 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003744 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004835 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.006481 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003843 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.002851 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012279 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004394 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003666 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005332 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003408 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003939 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.002878 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003833 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003969 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003326 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003401 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004006 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003744 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004657 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004249 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003666 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005332 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004835 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006481 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.003843 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.002851 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003408 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003939 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.002878 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008763 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005200 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.008185 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004050 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004503 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004462 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003969 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003326 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004314 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010576 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004635 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004077 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012279 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004394 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003833 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004914 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003208 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003986 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003986 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002903 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008304 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003289 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005045 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003059 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004692 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003960 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003189 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004043 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002842 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003206 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003224 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005929 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004317 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004990 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003439 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003170 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004528 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.004992 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003052 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.002871 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004771 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006722 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.002969 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.007545 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003566 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003821 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003231 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002903 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005045 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003059 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008304 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003289 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004692 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003960 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003189 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004043 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002842 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003206 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003224 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005929 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003566 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004317 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.003192 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004990 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003439 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007545 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003170 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004528 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004992 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003052 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.002871 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004771 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006722 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002969 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003821 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003231 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004194 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004295 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003489 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003606 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003594 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004343 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004194 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004295 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003489 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008763 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004314 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004635 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004050 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003606 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003594 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.002819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.2400 % / 0.5825 %
||T1||/||T2|| : 10.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.449139 |
| 1 5 | 2 2 | 73 | | 0.242232 |
| 5 1 | 1 3 | 29 | | 0.835476 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.025688 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.025688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018138
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4750302562 12.9262308125
2 0.8075230364 21.9738196020
3 0.8605755843 23.4174528659
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.736242958670061
@@ 6 2 -108.403750178453876
@@ 6 3 -108.350697630566430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0912 %
Double Excitation Contribution : 3.9088 %
||T1||/||T2|| : 4.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.958632 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.093727 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072853 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045455 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.042257 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.044595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6515 %
Double Excitation Contribution : 4.3485 %
||T1||/||T2|| : 4.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.971845 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.044802 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.045245 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.079955 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.080571 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061915 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.048145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5750 %
Double Excitation Contribution : 3.4250 %
||T1||/||T2|| : 5.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.976214 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061482 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054901 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.062457 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037013
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4205053089 11.4425315233
2 0.7959530573 21.6589844548
3 0.8522509362 23.1909276669
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.790767905941891
@@ 6 2 -108.415320157576843
@@ 6 3 -108.359022278708721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0503 %
Double Excitation Contribution (+/-): 0.2664 % / 0.6833 %
||T1||/||T2|| : 10.2124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.966656 |
| 6 1 | 2 3 | 18 | | -0.226185 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024314 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.034927 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.020414 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021196 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7626 %
Double Excitation Contribution (+/-): 0.3418 % / 0.8956 %
||T1||/||T2|| : 8.9339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.954796 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.030363 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.037727 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.026739 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.037800 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.023245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8523 %
Double Excitation Contribution (+/-): 0.3252 % / 0.8225 %
||T1||/||T2|| : 9.2806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.209836 |
| 5 2 | 1 1 | 25 | | 0.961920 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031900 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.026781 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.022173 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028612 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021426
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4750302562 12.9262308125
2 0.8075230364 21.9738196020
3 0.8605755843 23.4174528659
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.736242958670076
@@ 7 2 -108.403750178453876
@@ 7 3 -108.350697630566430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0912 %
Double Excitation Contribution : 3.9088 %
||T1||/||T2|| : 4.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.958632 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072853 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.093727 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.042257 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045455 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.044595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6515 %
Double Excitation Contribution : 4.3485 %
||T1||/||T2|| : 4.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.971845 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.045245 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.044802 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.080571 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.079955 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061915 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.048145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5750 %
Double Excitation Contribution : 3.4250 %
||T1||/||T2|| : 5.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.976214 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058540 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054901 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061482 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.062457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037013
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4205053089 11.4425315233
2 0.7959530573 21.6589844548
3 0.8522509362 23.1909276669
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.790767905941877
@@ 7 2 -108.415320157576858
@@ 7 3 -108.359022278708707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0503 %
Double Excitation Contribution (+/-): 0.2664 % / 0.6833 %
||T1||/||T2|| : 10.2124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.966656 |
| 7 1 | 2 3 | 18 | | -0.226185 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024213 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.034927 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024314 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.020414 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7626 %
Double Excitation Contribution (+/-): 0.3418 % / 0.8956 %
||T1||/||T2|| : 8.9339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.954796 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.026739 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.037800 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.030363 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.037727 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.023245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8523 %
Double Excitation Contribution (+/-): 0.3252 % / 0.8225 %
||T1||/||T2|| : 9.2806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.209836 |
| 5 3 | 1 1 | 28 | | 0.961920 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028612 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025445 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.026781 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031900 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.022173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021426
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5585514580 15.1989583239
2 0.5733669168 15.6021074664
3 1.0939666204 29.7683460216
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.652721756889449
@@ 8 2 -108.637906298056166
@@ 8 3 -108.117306594421535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2035 %
Double Excitation Contribution : 1.7965 %
||T1||/||T2|| : 7.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.681268 |
| 7 2 | 1 1 | 10 | | 0.681285 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006702 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.006370 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009692 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006702 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008702 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007131 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007303 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012856 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007243 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017681 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007243 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.008836 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.008050 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008099 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008703 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007132 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017680 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007243 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007301 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012856 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007243 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.008836 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.006369 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009692 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.008052 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008099 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008088 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008088 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.005941 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017471 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.006677 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.017472 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.006677 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009788 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008302 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006593 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008268 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005842 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.006528 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006695 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013104 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013105 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009897 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009898 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.006481 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.016343 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.005707 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006481 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007953 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.016344 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.005707 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.005942 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.017472 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.006677 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017472 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.006678 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013105 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009788 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008301 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006593 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008269 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005842 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.006529 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006695 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013104 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009898 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009899 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.016343 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.006481 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.016343 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.005707 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006481 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.005708 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007953 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.008702 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.015498 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007074 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007243 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.008407 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.005984 |
| 8 1 1 1 | 1 5 1 3 | 1 31 | 9197 | 0.005479 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.005671 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013755 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007131 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.007859 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.006079 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011063 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010396 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006641 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005761 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.020576 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009998 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008681 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.008836 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.012744 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011898 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007243 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011085 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013756 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007131 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.007859 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.006078 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.015498 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007073 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007243 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.008702 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.020576 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011898 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007243 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.005983 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010394 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006640 |
| 8 3 1 3 | 2 6 2 1 | 5 52 | 9852 | -0.005479 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.012742 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011060 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005761 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010000 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008681 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.008836 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011084 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.008405 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.005672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.005361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8896 %
Double Excitation Contribution : 2.1104 %
||T1||/||T2|| : 6.8107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.683917 |
| 7 2 | 1 1 | 10 | | 0.683909 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034251 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3599 %
Double Excitation Contribution : 3.6401 %
||T1||/||T2|| : 5.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.674754 |
| 7 2 | 2 1 | 11 | | -0.674798 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.040001 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.039999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5225429492 14.2191169558
2 0.5580406409 15.1850582851
3 1.0772408318 29.3132141620
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.688730265698211
@@ 8 2 -108.653232573929188
@@ 8 3 -108.134032383013235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5034 %
Double Excitation Contribution (+/-): 0.1258 % / 0.3708 %
||T1||/||T2|| : 14.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.679544 |
| 7 2 | 1 1 | 10 | | 0.679537 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003296 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003773 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004507 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003296 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004007 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003281 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005955 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.003799 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007301 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003829 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004007 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008762 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.003798 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004313 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007301 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004636 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003282 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005955 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003773 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004050 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004507 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003829 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003986 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003986 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.002902 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008305 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003289 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005045 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003059 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004692 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003960 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003189 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004044 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002842 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003206 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003224 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005929 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004527 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.004992 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003052 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.002870 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004317 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003566 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004990 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004771 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006723 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.002969 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003594 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003439 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003170 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003821 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007545 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003231 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.002902 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005045 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003059 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008305 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003288 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005929 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004692 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003960 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003189 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004044 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002842 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003206 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003224 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004318 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.003192 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004990 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003439 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003566 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003595 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007545 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003170 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004527 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004992 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003052 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.002871 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004771 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006723 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.002970 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003821 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003231 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004194 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004296 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003745 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.007245 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003434 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003606 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003408 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003939 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.002879 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.002847 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004834 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006480 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003489 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.003843 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.002852 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003980 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004914 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003208 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010231 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004655 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004249 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004343 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006056 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003401 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004461 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003666 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005332 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004833 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006479 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003489 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.003843 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.002852 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008761 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.007244 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004313 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003434 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004636 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003606 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003401 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004194 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004296 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003745 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010230 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004461 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.002879 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004914 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003208 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006056 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004050 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003979 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004654 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004249 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004343 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003666 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005332 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003408 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003939 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.002847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.002819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3413 %
Double Excitation Contribution (+/-): 0.1563 % / 0.5024 %
||T1||/||T2|| : 12.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685133 |
| 7 2 | 1 1 | 10 | | -0.685109 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016828 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8800 %
Double Excitation Contribution (+/-): 0.2654 % / 0.8546 %
||T1||/||T2|| : 9.3961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.677270 |
| 7 2 | 2 1 | 11 | | 0.677271 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008542 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.012155 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.015526 |
| 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004641 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007572 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.015525 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.012155 |
| 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004641 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.017304 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008542 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005890 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007572 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007361 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.006399 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009383 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.010128 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005570 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005068 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005570 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.009295 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.006921 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005787 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007671 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.008549 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004644 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | -0.004416 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007727 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004654 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.004989 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | 0.004428 |
| 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.005180 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.006398 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007361 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009382 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.010129 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005069 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.009295 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.006921 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | -0.004416 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006807 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005433 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004428 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005787 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007671 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.008548 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004643 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007728 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004653 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.004990 |
| 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.005180 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.019073 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005110 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.008154 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.010087 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004469 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.007287 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.014194 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.009854 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.014801 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.005067 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006542 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014625 |
| 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004767 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009220 |
| 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004850 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017091 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.015671 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007419 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004499 |
| 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | 0.004629 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.012015 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004474 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005595 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.006875 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006038 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.007286 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.014193 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.009854 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.014801 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.005067 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.006543 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.019074 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005111 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017093 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004475 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004470 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009220 |
| 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004850 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.017303 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.012015 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005890 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014625 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.015670 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007419 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004498 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005595 |
| 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | 0.004630 |
| 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004767 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.006876 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006039 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.008154 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.010087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.004233
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.2112732148598440
Iter. 1: Coupled cluster CCSD energy : -109.2114138094480040
Iter. 2: Coupled cluster CCSD energy : -109.2172944865829862
Iter. 3: Coupled cluster CCSD energy : -109.2175675135025585
Iter. 4: Coupled cluster CCSD energy : -109.2176843115580880
Iter. 5: Coupled cluster CCSD energy : -109.2177013079926695
Iter. 6: Coupled cluster CCSD energy : -109.2177048928262764
Iter. 7: Coupled cluster CCSD energy : -109.2177054543430756
Iter. 8: Coupled cluster CCSD energy : -109.2177054727864629
Iter. 9: Coupled cluster CCSD energy : -109.2177054637241298
CCSD energy converged to within 0.10D-07 is -109.217705463724
Final 2-norm of the CC vector function: 5.87611425D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.2112732149
Total CCSD energy: -109.2177054637
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7100435630 19.3212681976
2 0.7775091675 21.1571006832
3 0.8262330712 22.4829455468
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.507661900762187
@@ 1 2 -108.440196296240529
@@ 1 3 -108.391472392545538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5423 %
Double Excitation Contribution : 5.4577 %
||T1||/||T2|| : 4.1620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.955051 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.052935 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.082924 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.049260 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.082924 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.049260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1957 %
Double Excitation Contribution : 4.8043 %
||T1||/||T2|| : 4.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.581434 |
| 2 2 | 1 1 | 40 | | -0.275888 |
| 3 3 | 1 1 | 47 | | -0.275888 |
| 5 5 | 1 2 | 68 | | 0.664475 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.048397 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.061737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.043837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0748 %
Double Excitation Contribution : 6.9252 %
||T1||/||T2|| : 3.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.708126 |
| 5 5 | 1 2 | 68 | | -0.647100 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.084215 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.084215 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.078045 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.078045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192951
Printed all double excitations greater than 0.052632
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6491922361 17.6654193627
2 0.7297904130 19.8586073204
3 0.8181917266 22.2641294296
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.568513227623697
@@ 1 2 -108.487915050740412
@@ 1 3 -108.399513737137667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7969 %
Double Excitation Contribution (+/-): 0.3092 % / 0.8939 %
||T1||/||T2|| : 9.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.927885 |
| 5 5 | 1 2 | 68 | | 0.267740 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035374 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7446 %
Double Excitation Contribution (+/-): 0.2167 % / 1.0387 %
||T1||/||T2|| : 8.8687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.272579 |
| 1 1 | 2 3 | 28 | | 0.681609 |
| 5 5 | 1 2 | 68 | | 0.662252 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.022591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6775 %
Double Excitation Contribution (+/-): 0.3306 % / 0.9919 %
||T1||/||T2|| : 8.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.401939 |
| 2 2 | 1 1 | 40 | | -0.589645 |
| 3 3 | 1 1 | 47 | | -0.589645 |
| 5 5 | 1 2 | 68 | | -0.302004 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.023341 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.027411 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.027411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023000
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5707832624 15.5318026541
2 0.7479975346 20.3540483033
3 0.7969477203 21.6860506110
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.646922201312776
@@ 2 2 -108.469707929081480
@@ 2 3 -108.420757743472706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4732 %
Double Excitation Contribution : 7.5268 %
||T1||/||T2|| : 3.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.942901 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.157778 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061870 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.097896 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.059708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192326
Printed all double excitations greater than 0.054870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7311 %
Double Excitation Contribution : 5.2689 %
||T1||/||T2|| : 4.2402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.966518 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.074537 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.075867 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0329 %
Double Excitation Contribution : 3.9671 %
||T1||/||T2|| : 4.9201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.975271 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071367 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050022 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046465 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039835
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4757027958 12.9445315472
2 0.7272687213 19.7899886001
3 0.7829171591 21.3042596196
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.742002667890404
@@ 2 2 -108.490436742391907
@@ 2 3 -108.434788304669453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6728 %
Double Excitation Contribution (+/-): 0.2116 % / 1.1156 %
||T1||/||T2|| : 8.6225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.962705 |
| 6 5 | 2 2 | 47 | | -0.230560 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027974 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.025749 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049232 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025373 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.2890 % / 1.1045 %
||T1||/||T2|| : 8.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.308972 |
| 2 1 | 1 3 | 15 | | 0.933896 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.023823 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038269 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6999 %
Double Excitation Contribution (+/-): 0.2528 % / 1.0473 %
||T1||/||T2|| : 8.7130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.934589 |
| 2 1 | 1 3 | 15 | | -0.310025 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024461 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.028743 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.025049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022805
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5707832624 15.5318026541
2 0.7479975346 20.3540483033
3 0.7969477203 21.6860506110
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.646922201312776
@@ 3 2 -108.469707929081480
@@ 3 3 -108.420757743472706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4732 %
Double Excitation Contribution : 7.5268 %
||T1||/||T2|| : 3.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.942901 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.097896 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.157778 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061870 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.059708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192326
Printed all double excitations greater than 0.054870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7311 %
Double Excitation Contribution : 5.2689 %
||T1||/||T2|| : 4.2402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.966518 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.074537 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078483 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.075867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0329 %
Double Excitation Contribution : 3.9671 %
||T1||/||T2|| : 4.9201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.975271 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050022 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071367 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046465 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195993
Printed all double excitations greater than 0.039835
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4757027958 12.9445315472
2 0.7272687213 19.7899886001
3 0.7829171591 21.3042596196
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.742002667890404
@@ 3 2 -108.490436742391893
@@ 3 3 -108.434788304669468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6728 %
Double Excitation Contribution (+/-): 0.2116 % / 1.1156 %
||T1||/||T2|| : 8.6225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.962705 |
| 7 5 | 2 2 | 47 | | -0.230560 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049232 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025373 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027974 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027917 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.025749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.2890 % / 1.1045 %
||T1||/||T2|| : 8.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.308972 |
| 3 1 | 1 3 | 15 | | 0.933896 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.023823 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036800 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6999 %
Double Excitation Contribution (+/-): 0.2528 % / 1.0473 %
||T1||/||T2|| : 8.7130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.934589 |
| 3 1 | 1 3 | 15 | | -0.310025 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024461 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.028743 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.025049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022805
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8509727943 23.1561476592
2 0.8547433952 23.2587509289
3 1.0105465973 27.4983717215
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.366732669378123
@@ 4 2 -108.362962068481536
@@ 4 3 -108.207158866414090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9036 %
Double Excitation Contribution : 4.0964 %
||T1||/||T2|| : 4.8386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.691435 |
| 3 2 | 1 1 | 10 | | 0.691435 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.042971 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040986 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040986 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0644 %
Double Excitation Contribution : 3.9356 %
||T1||/||T2|| : 4.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.692033 |
| 3 2 | 1 1 | 10 | | -0.692033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 16 8 | 387 | -0.008003 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011909 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | 803 | 0.008003 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011909 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016762 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.012609 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011463 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009051 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.016762 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009051 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011463 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.022695 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.014210 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.032740 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.015118 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.016762 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011463 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009051 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.012609 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016762 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011463 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009051 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.016512 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.016512 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.016512 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.016512 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.032451 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009189 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.022695 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.032740 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.014210 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.015118 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.032451 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.009189 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.009663 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.026877 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.024725 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009663 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.012928 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.009663 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.037362 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.010039 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.028860 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.013275 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012086 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010434 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009309 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010434 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.037362 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010044 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010066 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010434 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.010071 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009309 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010434 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.026877 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.024725 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009663 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012928 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037362 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.010071 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037362 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.028860 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.013275 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012086 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010044 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010066 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.010039 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010044 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010044 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.012567 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.012043 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012089 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.008878 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.032998 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.016158 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.012567 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.012043 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.008871 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010110 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.008657 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.008871 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012089 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.008878 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.032998 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.016158 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010110 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.008657 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.008871 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.008871 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013725 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013725 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.008595 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.010591 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008513 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.012345 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.025130 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.016160 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009149 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.008595 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.013657 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.010606 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.008828 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.028196 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.016160 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.008595 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.010591 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.010606 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.008828 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.008595 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.013657 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.012345 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.028196 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.016160 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008513 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.025130 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.016160 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.007935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0667 %
Double Excitation Contribution : 96.9333 %
||T1||/||T2|| : 0.1779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.166845 |
| 8 5 | 1 2 | 27 | | 0.049922 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.514646 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.773223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.035024
Printed all double excitations greater than 0.196909
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8376363872 22.7932455614
2 0.8557077101 23.2849912709
3 0.9889620779 26.9110270704
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.380069076486279
@@ 4 2 -108.361997753625545
@@ 4 3 -108.228743385839024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9262 %
Double Excitation Contribution (+/-): 0.1867 % / 0.8871 %
||T1||/||T2|| : 9.5982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.701819 |
| 3 2 | 1 1 | 10 | | 0.701819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005689 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005689 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006800 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005388 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004870 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008491 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004547 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005772 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005067 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010614 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006904 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.015017 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007155 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004870 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008491 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005772 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004547 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005388 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006800 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004344 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008359 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.008910 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008359 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004344 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.010945 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.016606 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004287 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005067 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010614 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015017 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006904 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007155 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010945 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016606 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004287 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007305 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014165 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010175 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012617 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.004884 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005133 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006650 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016862 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005575 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.009662 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014826 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005085 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007011 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006037 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004987 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004248 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005351 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005733 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016080 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005027 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004526 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005229 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006601 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004994 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004987 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004248 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005351 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005733 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007305 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014165 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010175 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012617 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.004884 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005133 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006650 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016080 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004994 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016862 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.009662 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014826 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005085 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007011 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006037 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005027 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004526 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005229 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005575 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006601 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007054 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006168 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006005 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004362 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015961 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.007837 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007054 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006168 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004482 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005253 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006005 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004362 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015961 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.007837 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005253 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004482 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006641 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006641 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.005821 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007587 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.005613 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006992 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.009846 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005318 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004977 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006323 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004944 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015447 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008233 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.005821 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005613 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006323 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004944 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006992 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007587 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.015447 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008233 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.009846 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005318 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.004977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.004145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7901 %
Double Excitation Contribution (+/-): 0.1983 % / 1.0115 %
||T1||/||T2|| : 9.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.701804 |
| 3 2 | 1 1 | 10 | | -0.701804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008005 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005943 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005943 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007093 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.005650 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007093 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.005767 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011604 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007175 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015989 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.007703 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007093 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005650 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007093 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004841 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.010362 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005092 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004841 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005092 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004841 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006052 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004841 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012535 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017128 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004417 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005767 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011604 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015989 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007175 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007703 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012535 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.017128 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.004417 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.004889 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007113 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.014407 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009824 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012457 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004889 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005044 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006584 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.004889 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.019541 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005645 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.009415 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.014828 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004979 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007000 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006138 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005285 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005470 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005285 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005849 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017721 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005098 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004452 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005161 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005285 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.007645 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.004759 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005470 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005285 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005849 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007113 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014407 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009824 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012457 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.004889 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005044 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006584 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017721 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004759 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019541 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.009415 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014828 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.004979 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007000 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006138 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005098 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004452 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005161 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005645 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007645 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005098 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005098 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.007002 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006295 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005688 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015960 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008092 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007002 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006295 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005369 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.005688 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.015960 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.008092 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005369 |
| 3 2 5 5 | 1 1 2 2 | 49 49 | (-) 7847 | -0.004623 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006832 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006832 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.007692 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.008939 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.009990 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006364 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.009490 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005695 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005823 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004625 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005000 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.017819 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.010613 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.007692 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.009990 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.004625 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005000 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006364 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008939 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017819 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.010613 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.009490 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005695 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0071 %
Double Excitation Contribution (+/-): 0.7731 % / 99.2198 %
||T1||/||T2|| : 0.0084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.005899 |
| 3 2 | 1 1 | 10 | | -0.005899 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.515306 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.782019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.001685
Printed all double excitations greater than 0.199993
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5644194455 15.3586343882
2 0.6871956084 18.6995437265
3 0.7333960747 19.9567223660
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.653286018183437
@@ 5 2 -108.530509855364770
@@ 5 3 -108.484309389052768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6448 %
Double Excitation Contribution : 3.3552 %
||T1||/||T2|| : 5.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.678822 |
| 7 3 | 1 1 | 51 | | -0.678822 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.060863 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.060863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5425 %
Double Excitation Contribution : 4.4575 %
||T1||/||T2|| : 4.6297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.570122 |
| 5 1 | 1 3 | 29 | | 0.396534 |
| 6 2 | 1 1 | 43 | | 0.477025 |
| 7 3 | 1 1 | 51 | | 0.477025 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.055792 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043586 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.043586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1334 %
Double Excitation Contribution : 5.8666 %
||T1||/||T2|| : 4.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.375741 |
| 1 5 | 2 2 | 73 | | 0.212906 |
| 5 1 | 1 3 | 29 | | 0.837775 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.063391 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.062920 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.072707 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.049076 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.072707 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.049076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.194045
Printed all double excitations greater than 0.048442
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4731817303 12.8759298649
2 0.5157590214 14.0345168917
3 0.6754094726 18.3788266579
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.744523733401891
@@ 5 2 -108.701946442299970
@@ 5 3 -108.542295991127943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4217 %
Double Excitation Contribution (+/-): 0.1436 % / 0.4347 %
||T1||/||T2|| : 13.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.669891 |
| 6 2 | 2 1 | 44 | | -0.205960 |
| 7 3 | 1 1 | 51 | | 0.669891 |
| 7 3 | 2 1 | 52 | | -0.205960 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003688 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003282 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003282 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003688 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008666 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003284 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004526 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006119 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003484 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003900 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003340 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003859 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005726 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004196 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011685 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003338 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003606 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007324 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004004 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003157 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003306 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003900 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003340 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004526 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003606 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007324 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003859 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005726 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004196 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004004 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003157 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.003590 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008666 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006176 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004224 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003996 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003384 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009293 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003284 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003663 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011685 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003338 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003306 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006119 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003484 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003851 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004590 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003851 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004590 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003240 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009700 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003713 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009700 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003713 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003814 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003814 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008584 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003073 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005205 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004937 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004191 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003964 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003186 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003499 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003502 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004243 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008584 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004308 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003807 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003341 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007219 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004605 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003234 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004628 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008265 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003642 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010030 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003864 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007275 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003807 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005288 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010030 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003864 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003240 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009700 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003713 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009700 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003713 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003814 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003814 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003073 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005205 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004937 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004191 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003964 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003186 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003499 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003502 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008584 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004243 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008584 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010030 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003864 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004308 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007275 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010030 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003807 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003807 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003341 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007219 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004605 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003234 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004628 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008265 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003642 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003864 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005288 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003900 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003900 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003590 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009293 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006176 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004224 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003996 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003384 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199421
Printed all double excitations greater than 0.003042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3886 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5007 %
||T1||/||T2|| : 12.7494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.678457 |
| 7 3 | 1 1 | 51 | | 0.678457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003415 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003415 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.003856 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011978 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004572 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004820 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005342 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.008589 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005238 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004734 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005436 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003913 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003363 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003858 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003545 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004151 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.006983 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004547 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.011911 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003318 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003940 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006604 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003312 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003639 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003354 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003302 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004349 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003295 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003858 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003545 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004820 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005342 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003940 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006604 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003363 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004151 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006983 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004547 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003312 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003639 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003354 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006527 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003856 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.008589 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003470 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005238 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004734 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004349 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003295 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003458 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011978 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003625 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004572 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011911 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003318 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003302 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005436 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003913 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004128 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004128 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003346 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009929 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003926 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005257 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003574 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003808 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003128 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005212 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005135 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004409 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004115 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003243 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003633 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003475 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004492 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008579 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004279 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005876 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003424 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003785 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003701 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008088 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003350 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004977 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004662 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008484 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003683 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009821 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003776 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003749 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005165 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003346 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005257 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003574 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009929 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003926 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003808 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003128 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005212 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005135 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004409 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004115 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003243 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003633 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003475 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004492 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008579 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003749 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004279 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005876 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003424 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009821 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003785 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003701 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008088 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003350 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004977 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004662 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008484 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003683 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003776 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005165 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004247 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005736 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003271 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005608 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.003630 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004878 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003677 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006485 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003236 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004247 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005736 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003271 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005608 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006527 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.003630 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003458 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003625 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003236 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003470 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004878 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003677 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.003128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9709 %
Double Excitation Contribution (+/-): 0.1924 % / 0.8367 %
||T1||/||T2|| : 9.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.486064 |
| 1 5 | 2 2 | 73 | | 0.253501 |
| 5 1 | 1 3 | 29 | | 0.809548 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.024988 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.024988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020289
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4727255264 12.8635159253
2 0.8055021916 21.9188296189
3 0.8542765248 23.2460467387
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.744979937303000
@@ 6 2 -108.412203272074592
@@ 6 3 -108.363428938893193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7112 %
Double Excitation Contribution : 5.2888 %
||T1||/||T2|| : 4.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.951001 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122396 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.078089 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.052331 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9851 %
Double Excitation Contribution : 6.0149 %
||T1||/||T2|| : 3.9529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.961268 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.049378 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.084868 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.087868 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.055859 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.057148 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.056038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193892
Printed all double excitations greater than 0.049051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3829 %
Double Excitation Contribution : 4.6171 %
||T1||/||T2|| : 4.5452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.968927 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047561 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056503 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048465 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.071553 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047395 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.060385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042975
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4185064743 11.3881404661
2 0.7922835574 21.5591322823
3 0.8457188536 23.0131806587
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.799198989440455
@@ 6 2 -108.425421906373131
@@ 6 3 -108.371986610130762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8677 %
Double Excitation Contribution (+/-): 0.2204 % / 0.9119 %
||T1||/||T2|| : 9.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.964501 |
| 6 1 | 2 3 | 18 | | -0.230826 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024382 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042890 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.023014 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022181 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.023523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.2127 % / 1.3857 %
||T1||/||T2|| : 7.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.951642 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.042448 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.041840 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029320 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.032432 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.025711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution (+/-): 0.2691 % / 1.1832 %
||T1||/||T2|| : 8.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.965060 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029614 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024243 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.025126 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028325 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.031218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024102
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4727255264 12.8635159253
2 0.8055021916 21.9188296189
3 0.8542765248 23.2460467387
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.744979937303000
@@ 7 2 -108.412203272074578
@@ 7 3 -108.363428938893207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7112 %
Double Excitation Contribution : 5.2888 %
||T1||/||T2|| : 4.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.951001 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.078089 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122396 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.052331 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194639
Printed all double excitations greater than 0.045995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9851 %
Double Excitation Contribution : 6.0149 %
||T1||/||T2|| : 3.9529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.961268 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.049378 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.087868 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.084868 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.055859 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.057148 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.056038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193892
Printed all double excitations greater than 0.049051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3829 %
Double Excitation Contribution : 4.6171 %
||T1||/||T2|| : 4.5452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.968927 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047561 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047395 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.060385 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048465 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056503 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.071553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042975
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4185064743 11.3881404661
2 0.7922835574 21.5591322823
3 0.8457188536 23.0131806587
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.799198989440455
@@ 7 2 -108.425421906373117
@@ 7 3 -108.371986610130776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8677 %
Double Excitation Contribution (+/-): 0.2204 % / 0.9119 %
||T1||/||T2|| : 9.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.964501 |
| 7 1 | 2 3 | 18 | | -0.230826 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.023523 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042890 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024382 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.023014 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4016 %
Double Excitation Contribution (+/-): 0.2127 % / 1.3857 %
||T1||/||T2|| : 7.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.951642 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.041840 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.042448 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.025711 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029320 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.032432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5478 %
Double Excitation Contribution (+/-): 0.2691 % / 1.1832 %
||T1||/||T2|| : 8.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.965060 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028325 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.031218 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024243 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029614 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.025126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024102
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5527387327 15.0407860237
2 0.5644194454 15.3586343831
3 1.0813949573 29.4262536654
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.664966731005507
@@ 8 2 -108.653286018370579
@@ 8 3 -108.136310506437283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6316 %
Double Excitation Contribution : 2.3684 %
||T1||/||T2|| : 6.4205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.678708 |
| 7 2 | 1 1 | 10 | | 0.678708 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006739 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007190 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010156 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006739 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011232 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011360 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009967 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011925 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009560 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018832 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009560 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013030 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010687 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007936 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011232 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011360 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018832 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009560 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009967 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011925 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009560 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013030 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007190 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010156 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010687 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007936 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008001 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008001 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006678 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019596 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007802 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019596 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007802 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007018 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007018 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.006456 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.007121 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010016 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010438 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008771 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008178 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006670 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007391 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006674 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017340 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.017340 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011642 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011642 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007684 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020354 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007740 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007684 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011142 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020354 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007740 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006678 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019596 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007802 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019596 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007802 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007018 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007018 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017340 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.006456 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.007121 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010016 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010438 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008771 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008178 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006670 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007391 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006674 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.017340 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011642 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011642 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020354 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007684 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020354 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007740 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007684 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007740 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011142 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011232 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010844 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010076 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009560 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007356 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006783 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006471 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.014994 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.011360 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.009320 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.010696 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011005 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007576 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006664 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.018687 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010604 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010757 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013030 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014193 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016983 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009560 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.006503 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013149 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.014994 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.011360 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.009320 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010844 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010076 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009560 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011232 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.018687 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016983 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009560 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.006503 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006783 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011005 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007576 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014193 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.010696 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006664 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010604 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010757 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013030 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013149 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007356 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.006156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6448 %
Double Excitation Contribution : 3.3552 %
||T1||/||T2|| : 5.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678822 |
| 7 2 | 1 1 | 10 | | 0.678822 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060863 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3989 %
Double Excitation Contribution : 6.6011 %
||T1||/||T2|| : 3.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.663562 |
| 7 2 | 2 1 | 11 | | -0.663606 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.054632 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.054629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.193286
Printed all double excitations greater than 0.051385
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5157594781 14.0345293173
2 0.5479162771 14.9095603305
3 1.0220799154 27.8122092705
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.701945985667805
@@ 8 2 -108.669789186644792
@@ 8 3 -108.195625548349881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3886 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5007 %
||T1||/||T2|| : 12.7496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678455 |
| 7 2 | 1 1 | 10 | | 0.678456 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003415 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004985 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004664 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003415 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003858 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005674 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005055 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007331 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003875 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003858 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006527 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005055 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003459 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007331 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003625 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005674 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004985 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003470 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004664 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003875 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004128 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004128 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003346 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009927 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003926 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005257 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003575 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003807 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003129 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005214 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005134 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004408 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004115 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003243 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003633 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003475 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008581 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004490 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003703 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008086 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003348 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004975 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004279 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003749 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005876 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004662 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008483 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003683 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003677 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003425 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003785 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005164 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009821 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003776 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003346 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005257 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003575 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009927 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003926 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003807 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008581 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003129 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005214 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005134 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004408 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004115 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003243 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003633 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003475 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004490 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004279 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005876 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003425 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003749 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003677 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009821 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003776 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003785 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003703 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008086 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003348 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004975 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004662 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008483 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003683 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005164 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004247 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005735 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003545 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.005280 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004755 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004878 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003310 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003639 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003354 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003265 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004154 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006982 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003271 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005611 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004547 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005436 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003913 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003363 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010485 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004819 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005343 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006485 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006840 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006194 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003938 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006606 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004154 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006982 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003271 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005611 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004547 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006527 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.005280 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003459 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004755 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003625 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004878 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004247 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005735 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003545 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010485 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006194 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003354 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005436 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003913 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006840 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003470 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003363 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004819 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005343 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006485 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003938 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006606 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003310 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003639 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.003128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0123 %
Double Excitation Contribution (+/-): 0.1367 % / 0.8510 %
||T1||/||T2|| : 10.0122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.683042 |
| 7 2 | 1 1 | 10 | | -0.683042 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030967 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2056 %
Double Excitation Contribution (+/-): 0.7636 % / 91.0308 %
||T1||/||T2|| : 0.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.238715 |
| 8 1 | 1 3 | 7 | | -0.136079 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.638863 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.638863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.057291
Printed all double excitations greater than 0.191619
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.2177054637241298
Iter. 1: Coupled cluster CC3 energy : -109.2310585126303266
Iter. 2: Coupled cluster CC3 energy : -109.2307572182656941
Iter. 3: Coupled cluster CC3 energy : -109.2310829663869640
Iter. 4: Coupled cluster CC3 energy : -109.2310909357996422
Iter. 5: Coupled cluster CC3 energy : -109.2310914577312815
Iter. 6: Coupled cluster CC3 energy : -109.2310921136199937
Iter. 7: Coupled cluster CC3 energy : -109.2310923961090907
Iter. 8: Coupled cluster CC3 energy : -109.2310924124674330
Iter. 9: Coupled cluster CC3 energy : -109.2310924160974537
CC3 energy converged to within 0.10D-07 is -109.231092416097
Final 2-norm of the CC vector function: 1.86683267D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.2177054637
Total CC3 energy: -109.2310924161
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.826233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7068683842 19.2348671887
2 0.7746612424 21.0796047006
3 0.8227355040 22.3877719019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.524224031885979
@@ 1 2 -108.456431173658089
@@ 1 3 -108.408356912120922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9011 %
Double Excitation Contribution : 7.0989 %
||T1||/||T2|| : 3.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.947568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063792 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097909 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.054074 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097909 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.054074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.192770
Printed all double excitations greater than 0.053288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1505 %
Double Excitation Contribution : 5.8495 %
||T1||/||T2|| : 4.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.578811 |
| 2 2 | 1 1 | 40 | | -0.277859 |
| 3 3 | 1 1 | 47 | | -0.277859 |
| 5 5 | 1 2 | 68 | | 0.659614 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053423 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067855 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051241 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194062
Printed all double excitations greater than 0.048372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1873 %
Double Excitation Contribution : 9.8127 %
||T1||/||T2|| : 3.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.697477 |
| 5 5 | 1 2 | 68 | | -0.636795 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.105570 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.105570 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.093001 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.093001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189934
Printed all double excitations greater than 0.062650
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= 0.822736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706865 19.234773
2 0.774663 21.079640
3 0.822739 22.387867
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.408353418350785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9013 %
Double Excitation Contribution : 7.0987 %
||T1||/||T2|| : 3.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.947567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063791 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097907 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.054074 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097907 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.054074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1505 %
Double Excitation Contribution : 5.8495 %
||T1||/||T2|| : 4.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.578818 |
| 2 2 | 1 1 | 40 | | -0.277860 |
| 3 3 | 1 1 | 47 | | -0.277860 |
| 5 5 | 1 2 | 68 | | 0.659603 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053422 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067855 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051236 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194062
Printed all double excitations greater than 0.048371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1906 %
Double Excitation Contribution : 9.8094 %
||T1||/||T2|| : 3.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.697482 |
| 5 5 | 1 2 | 68 | | -0.636814 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.105545 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.105545 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.092980 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.092980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189937
Printed all double excitations greater than 0.062640
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= 0.774663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706892 19.235511
2 0.774705 21.080796
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.456387411175342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9321 %
Double Excitation Contribution : 7.0679 %
||T1||/||T2|| : 3.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.947726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063544 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097623 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.054014 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097623 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.054014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.192803
Printed all double excitations greater than 0.053171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1686 %
Double Excitation Contribution : 5.8314 %
||T1||/||T2|| : 4.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.578860 |
| 2 2 | 1 1 | 40 | | -0.277783 |
| 3 3 | 1 1 | 47 | | -0.277783 |
| 5 5 | 1 2 | 68 | | 0.659717 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053320 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067743 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051083 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048296
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706925 19.236417
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.524167083019478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9725 %
Double Excitation Contribution : 7.0275 %
||T1||/||T2|| : 3.6373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.947944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063243 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097257 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.053928 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097257 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.053928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192844
Printed all double excitations greater than 0.053019
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.818192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6466292756 17.5956776602
2 0.7281638264 19.8143456481
3 0.8142112290 22.1558145817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.584463140481816
@@ 1 2 -108.502928589691180
@@ 1 3 -108.416881187048816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.3916 % / 1.1256 %
||T1||/||T2|| : 8.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.925447 |
| 5 5 | 1 2 | 68 | | 0.269937 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040905 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4228 %
Double Excitation Contribution (+/-): 0.2696 % / 1.3075 %
||T1||/||T2|| : 7.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.268113 |
| 1 1 | 2 3 | 28 | | 0.680701 |
| 5 5 | 1 2 | 68 | | 0.662418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025188 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.026554 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.025120 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.025120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3991 %
Double Excitation Contribution (+/-): 0.4009 % / 1.2000 %
||T1||/||T2|| : 7.8399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.349280 |
| 2 2 | 1 1 | 40 | | -0.618684 |
| 3 3 | 1 1 | 47 | | -0.618684 |
| 5 5 | 1 2 | 68 | | -0.249610 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.028323 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.030746 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.030746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025306
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= 0.814211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646624 17.595531
2 0.728158 19.814189
3 0.814209 22.155742
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.416883849596829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4827 %
Double Excitation Contribution (+/-): 0.3916 % / 1.1257 %
||T1||/||T2|| : 8.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.925464 |
| 5 5 | 1 2 | 68 | | 0.269899 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040906 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4229 %
Double Excitation Contribution (+/-): 0.2696 % / 1.3075 %
||T1||/||T2|| : 7.8998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.268065 |
| 1 1 | 2 3 | 28 | | 0.680700 |
| 5 5 | 1 2 | 68 | | 0.662437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025187 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.026554 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.025120 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.025120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3991 %
Double Excitation Contribution (+/-): 0.4009 % / 1.2000 %
||T1||/||T2|| : 7.8399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.349291 |
| 2 2 | 1 1 | 40 | | -0.618685 |
| 3 3 | 1 1 | 47 | | -0.618685 |
| 5 5 | 1 2 | 68 | | -0.249601 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.028323 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.030746 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.030746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025305
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= 0.728158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646672 17.596834
2 0.728190 19.815067
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.502902082019403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4914 %
Double Excitation Contribution (+/-): 0.3891 % / 1.1195 %
||T1||/||T2|| : 8.0800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.925611 |
| 5 5 | 1 2 | 68 | | 0.269667 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040753 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4327 %
Double Excitation Contribution (+/-): 0.2678 % / 1.2995 %
||T1||/||T2|| : 7.9249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.267994 |
| 1 1 | 2 3 | 28 | | 0.680679 |
| 5 5 | 1 2 | 68 | | 0.662560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025076 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.026409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025038
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646719 17.598128
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.584373080829494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4998 %
Double Excitation Contribution (+/-): 0.3869 % / 1.1133 %
||T1||/||T2|| : 8.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.925693 |
| 5 5 | 1 2 | 68 | | 0.269551 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040599 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024497
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.796948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5678290212 15.4514136627
2 0.7455741932 20.2881058281
3 0.7907061441 21.5162086854
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.663263394850063
@@ 2 2 -108.485518222900808
@@ 2 3 -108.440386271956612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9054 %
Double Excitation Contribution : 10.0946 %
||T1||/||T2|| : 2.9843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.929220 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.191071 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070442 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119738 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.074896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2105 %
Double Excitation Contribution : 6.7895 %
||T1||/||T2|| : 3.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.959859 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087390 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.088467 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0711 %
Double Excitation Contribution : 4.9289 %
||T1||/||T2|| : 4.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970893 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081274 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058478 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054856 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044402
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= 0.790706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567838 15.451662
2 0.745578 20.288196
3 0.790721 21.516606
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.440371680499979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9095 %
Double Excitation Contribution : 10.0905 %
||T1||/||T2|| : 2.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.929243 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.191027 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070433 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119702 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.074882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189641
Printed all double excitations greater than 0.063531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2135 %
Double Excitation Contribution : 6.7865 %
||T1||/||T2|| : 3.7061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.959873 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087361 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.088444 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0728 %
Double Excitation Contribution : 4.9272 %
||T1||/||T2|| : 4.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.970901 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081255 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058463 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054841 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044395
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= 0.745578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567893 15.453161
2 0.745595 20.288674
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.485497330271770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9497 %
Double Excitation Contribution : 10.0503 %
||T1||/||T2|| : 2.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.929467 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.190524 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070350 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119346 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.074678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189684
Printed all double excitations greater than 0.063404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2386 %
Double Excitation Contribution : 6.7614 %
||T1||/||T2|| : 3.7135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.960004 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087131 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.088246 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.091988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193120
Printed all double excitations greater than 0.052005
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568109 15.459024
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568109 15.459019
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.662983911152381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0924 %
Double Excitation Contribution : 9.9076 %
||T1||/||T2|| : 3.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.930263 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.188739 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070029 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.118129 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.073916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189834
Printed all double excitations greater than 0.062953
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.782917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4751499444 12.9294876936
2 0.7255387931 19.7429148573
3 0.7777551131 21.1637932041
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.755942471726357
@@ 2 2 -108.505553623032952
@@ 2 3 -108.453337302987023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3147 %
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
||T1||/||T2|| : 7.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.960717 |
| 6 5 | 2 2 | 47 | | -0.231281 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.032224 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030788 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059796 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028976 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.028068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2325 %
Double Excitation Contribution (+/-): 0.3672 % / 1.4003 %
||T1||/||T2|| : 7.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.325624 |
| 2 1 | 1 3 | 15 | | 0.926125 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.027330 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.044158 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3474 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
||T1||/||T2|| : 7.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.931247 |
| 2 1 | 1 3 | 15 | | -0.315104 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028528 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034920 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.029494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025710
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= 0.777755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475145 12.929346
2 0.725530 19.742666
3 0.777755 21.163802
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.453336972343010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3147 %
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
||T1||/||T2|| : 7.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.960717 |
| 6 5 | 2 2 | 47 | | -0.231280 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.032224 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030788 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059796 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028976 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2324 %
Double Excitation Contribution (+/-): 0.3672 % / 1.4004 %
||T1||/||T2|| : 7.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.325544 |
| 2 1 | 1 3 | 15 | | 0.926153 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.027329 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.044158 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3475 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
||T1||/||T2|| : 7.7145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.931265 |
| 2 1 | 1 3 | 15 | | -0.315049 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028529 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034919 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.029492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025710
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= 0.725530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475190 12.930577
2 0.725555 19.743364
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.505537126009372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3210 %
Double Excitation Contribution (+/-): 0.2605 % / 1.4186 %
||T1||/||T2|| : 7.6523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.960761 |
| 6 5 | 2 2 | 47 | | -0.231231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.032138 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030686 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059621 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028935 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032191 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.027996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2395 %
Double Excitation Contribution (+/-): 0.3656 % / 1.3948 %
||T1||/||T2|| : 7.4702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.325440 |
| 2 1 | 1 3 | 15 | | 0.926237 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.027253 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.044045 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026536
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475376 12.935651
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475377 12.935655
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.755715831365080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3470 %
Double Excitation Contribution (+/-): 0.2570 % / 1.3960 %
||T1||/||T2|| : 7.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.960937 |
| 6 5 | 2 2 | 47 | | -0.231027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.031799 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030319 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.058872 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028743 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031826 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.027633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025714
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.796948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5678290212 15.4514136627
2 0.7455741932 20.2881058281
3 0.7907061441 21.5162086854
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.663263394850063
@@ 3 2 -108.485518222900836
@@ 3 3 -108.440386271956612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9054 %
Double Excitation Contribution : 10.0946 %
||T1||/||T2|| : 2.9843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.929220 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119738 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.191071 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070442 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.074896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189637
Printed all double excitations greater than 0.063544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2105 %
Double Excitation Contribution : 6.7895 %
||T1||/||T2|| : 3.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.959859 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087390 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092232 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.088467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0711 %
Double Excitation Contribution : 4.9289 %
||T1||/||T2|| : 4.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970893 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058478 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081274 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054856 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044402
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= 0.790706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567838 15.451662
2 0.745578 20.288196
3 0.790721 21.516606
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.440371680499993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9095 %
Double Excitation Contribution : 10.0905 %
||T1||/||T2|| : 2.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.929243 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119702 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.191027 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070433 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.074882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189641
Printed all double excitations greater than 0.063531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2135 %
Double Excitation Contribution : 6.7865 %
||T1||/||T2|| : 3.7061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.959873 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087361 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092209 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.088444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0728 %
Double Excitation Contribution : 4.9272 %
||T1||/||T2|| : 4.3927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.970901 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058463 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081255 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054841 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044395
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= 0.745578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567893 15.453161
2 0.745595 20.288674
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.485497330271798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9497 %
Double Excitation Contribution : 10.0503 %
||T1||/||T2|| : 2.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.929467 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119346 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.190524 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070350 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.074678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189684
Printed all double excitations greater than 0.063404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2386 %
Double Excitation Contribution : 6.7614 %
||T1||/||T2|| : 3.7135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.960004 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087131 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.091988 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.088246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193120
Printed all double excitations greater than 0.052005
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568109 15.459024
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568109 15.459019
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.662983911152395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0924 %
Double Excitation Contribution : 9.9076 %
||T1||/||T2|| : 3.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.930263 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.118129 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.188739 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070029 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.073916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189834
Printed all double excitations greater than 0.062953
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.782917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4751499444 12.9294876936
2 0.7255387931 19.7429148573
3 0.7777551131 21.1637932041
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.755942471726357
@@ 3 2 -108.505553623032966
@@ 3 3 -108.453337302987038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3147 %
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
||T1||/||T2|| : 7.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.960717 |
| 7 5 | 2 2 | 47 | | -0.231281 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059796 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028976 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.032224 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030788 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.028068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2325 %
Double Excitation Contribution (+/-): 0.3672 % / 1.4003 %
||T1||/||T2|| : 7.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.325624 |
| 3 1 | 1 3 | 15 | | 0.926125 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.027330 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042570 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.044158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3474 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
||T1||/||T2|| : 7.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.931247 |
| 3 1 | 1 3 | 15 | | -0.315104 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028528 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034920 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.029494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025710
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= 0.777755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475145 12.929346
2 0.725530 19.742666
3 0.777755 21.163802
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.453336972343010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3147 %
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
||T1||/||T2|| : 7.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.960717 |
| 7 5 | 2 2 | 47 | | -0.231280 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059796 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028976 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.032224 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030788 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2324 %
Double Excitation Contribution (+/-): 0.3672 % / 1.4004 %
||T1||/||T2|| : 7.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.325544 |
| 3 1 | 1 3 | 15 | | 0.926153 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.027329 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042572 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.044158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3475 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
||T1||/||T2|| : 7.7145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.931265 |
| 3 1 | 1 3 | 15 | | -0.315049 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028529 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034919 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.029492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025710
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= 0.725530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475190 12.930577
2 0.725555 19.743364
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.505537126009401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3210 %
Double Excitation Contribution (+/-): 0.2605 % / 1.4186 %
||T1||/||T2|| : 7.6523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.960761 |
| 7 5 | 2 2 | 47 | | -0.231231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059621 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028935 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.032138 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032191 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030686 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.027996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2395 %
Double Excitation Contribution (+/-): 0.3656 % / 1.3948 %
||T1||/||T2|| : 7.4702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.325440 |
| 3 1 | 1 3 | 15 | | 0.926237 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.027253 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042460 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.044045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026536
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475376 12.935651
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475377 12.935655
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.755715831365094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3470 %
Double Excitation Contribution (+/-): 0.2570 % / 1.3960 %
||T1||/||T2|| : 7.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.960937 |
| 7 5 | 2 2 | 47 | | -0.231027 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.058872 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028743 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.031799 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031826 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030319 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.027633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025714
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.010547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8451001783 22.9963456465
2 0.8488035401 23.0971192489
3 0.9051474940 24.6303162271
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.385992237838195
@@ 4 2 -108.382288875980350
@@ 4 3 -108.325944922053793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9139 %
Double Excitation Contribution : 5.0861 %
||T1||/||T2|| : 4.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.687877 |
| 3 2 | 1 1 | 10 | | 0.687877 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047997 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046586 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046586 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194847
Printed all double excitations greater than 0.045105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0271 %
Double Excitation Contribution : 4.9729 %
||T1||/||T2|| : 4.3714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688307 |
| 3 2 | 1 1 | 10 | | -0.688307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011935 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011935 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017760 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014502 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011934 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009094 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017760 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009094 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011934 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.024426 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.015010 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.039888 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.017814 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017760 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011934 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009094 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014502 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017760 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011934 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009094 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.017711 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017711 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017711 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017711 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.039746 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010879 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.024426 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.039888 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.015010 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.017814 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.039746 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010879 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010365 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.030477 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.028611 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010365 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.013461 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010365 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.042802 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.009952 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032447 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.014228 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012969 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.011032 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009597 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011032 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.042802 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010582 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010368 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.011032 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.011003 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009597 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011032 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.030477 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.028611 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010365 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.013461 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.042802 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.011003 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042802 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032447 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.014228 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012969 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010582 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010368 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009952 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010582 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010582 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.015086 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013383 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012839 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009337 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.040988 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019217 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.015086 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013383 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.009220 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010631 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009144 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.009220 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012839 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009337 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.040988 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019217 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010631 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009144 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.009220 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.009220 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013770 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013770 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.012663 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.012261 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008994 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.015282 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.028379 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.017254 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009825 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.012663 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.016337 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.011857 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010327 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.032455 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.017254 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.012663 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.012261 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.011857 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010327 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.012663 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.016337 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.015282 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.032455 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.017254 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008994 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.028379 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.017254 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.008920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2823 %
Double Excitation Contribution : 98.7177 %
||T1||/||T2|| : 0.1140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.104308 |
| 8 5 | 1 2 | 27 | | 0.038905 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.475084 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.807638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.022648
Printed all double excitations greater than 0.198714
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= 0.905147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845341 23.002891
2 0.849049 23.103800
3 0.908131 24.711501
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= 0.908131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845335 23.002746
2 0.849044 23.103651
3 0.908050 24.709287
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.323042789994403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9493 %
Double Excitation Contribution : 5.0507 %
||T1||/||T2|| : 4.3358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688005 |
| 3 2 | 1 1 | 10 | | 0.688005 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047814 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046410 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046410 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0651 %
Double Excitation Contribution : 4.9349 %
||T1||/||T2|| : 4.3891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688444 |
| 3 2 | 1 1 | 10 | | -0.688444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011935 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011935 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017740 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014435 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011921 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009095 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017740 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009095 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011921 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.024377 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.014991 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.039545 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.017712 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017740 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011921 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009095 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014435 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017740 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011921 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009095 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.017686 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017686 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017686 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017686 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.039467 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010835 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.024377 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.039545 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.014991 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.017712 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.039467 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010835 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010341 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.030332 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.028466 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010341 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.013454 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010341 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.042627 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.009955 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032308 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.014207 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012942 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.011021 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009589 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011021 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.042627 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010565 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010369 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.011021 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.010989 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009589 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011021 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.030332 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.028466 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010341 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.013454 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.042627 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.010989 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042627 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032308 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.014207 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012942 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010565 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010369 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009955 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010565 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010565 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.015010 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013351 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012817 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009326 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.040612 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019100 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.015010 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013351 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.009214 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010621 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009132 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.009214 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012817 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009326 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.040612 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019100 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010621 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009132 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.009214 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.009214 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013770 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013770 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.012571 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.012229 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008988 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.015174 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.028306 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.017240 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009814 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.012571 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.016274 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.011820 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010282 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.032351 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.017240 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.012571 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.012229 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.011820 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010282 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.012571 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.016274 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.015174 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.032351 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.017240 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008988 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.028306 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.017240 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.008886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3106 %
Double Excitation Contribution : 98.6894 %
||T1||/||T2|| : 0.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.105549 |
| 8 5 | 1 2 | 27 | | 0.039286 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.477375 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.805837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.022897
Printed all double excitations greater than 0.198685
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= 0.849044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845463 23.006219
2 0.849173 23.107167
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= 0.849173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845463 23.006213
2 0.849173 23.107160
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.381919873104891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9663 %
Double Excitation Contribution : 5.0337 %
||T1||/||T2|| : 4.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688066 |
| 3 2 | 1 1 | 10 | | 0.688066 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047722 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046316 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046316 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194901
Printed all double excitations greater than 0.044872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0840 %
Double Excitation Contribution : 4.9160 %
||T1||/||T2|| : 4.3979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688512 |
| 3 2 | 1 1 | 10 | | -0.688512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011939 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011939 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017728 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014401 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011913 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009096 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017728 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009096 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011913 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.024348 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.014982 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.039384 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.017667 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017728 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011913 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009096 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014401 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017728 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011913 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009096 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.017667 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017667 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017667 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017667 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.039335 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010817 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.024348 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.039384 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.014982 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.017667 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.039335 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010817 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010329 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.030259 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.028393 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010329 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.013452 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010329 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.042533 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.009957 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032240 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.014192 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012930 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.011014 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009584 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011014 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.042533 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010555 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010371 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.011014 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.010982 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009584 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011014 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.030259 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.028393 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010329 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.013452 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.042533 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.010982 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042533 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032240 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.014192 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012930 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010555 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010371 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009957 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010555 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010555 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.014973 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013334 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012803 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009319 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.040434 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019047 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.014973 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013334 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.009209 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010616 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009126 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.009209 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012803 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009319 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.040434 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019047 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010616 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009126 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.009209 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.009209 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013775 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013775 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.012520 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.012210 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008984 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.015123 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.028263 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.017234 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009808 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.012520 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.016241 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.011807 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010259 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.032293 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.017234 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.012520 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.012210 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.011807 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010259 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.012520 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.016241 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.015123 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.032293 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.017234 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008984 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.028263 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.017234 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.008869
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845469 23.006388
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.385623174660410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9663 %
Double Excitation Contribution : 5.0337 %
||T1||/||T2|| : 4.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688066 |
| 3 2 | 1 1 | 10 | | 0.688066 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047722 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046316 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046316 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194901
Printed all double excitations greater than 0.044872
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.988962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8323358696 22.6490111390
2 0.8499649136 23.1287218296
3 0.8805993407 23.9623269956
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.398756546511791
@@ 4 2 -108.381127502473618
@@ 4 3 -108.350493075370139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6346 %
Double Excitation Contribution (+/-): 0.2345 % / 1.1309 %
||T1||/||T2|| : 8.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700826 |
| 3 2 | 1 1 | 10 | | 0.700826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005706 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005706 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007212 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006626 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004697 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005157 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009029 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006035 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005512 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011463 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007314 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.018067 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008334 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005157 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009029 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006035 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006626 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004697 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007212 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004702 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009129 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009754 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009129 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004702 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013778 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020445 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005333 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004890 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005512 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011463 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018067 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007314 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008334 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013778 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020445 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004890 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005333 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008078 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016116 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012085 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014535 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005243 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005351 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006939 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019524 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005566 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011177 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016639 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005634 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007508 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006505 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005189 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004733 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005683 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005930 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018545 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004730 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005391 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007114 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005440 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005189 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004733 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005683 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005930 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008078 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016116 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012085 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014535 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005243 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005351 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006939 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018545 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005440 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019524 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011177 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016639 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005634 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007508 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006505 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004730 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005391 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005566 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007114 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008498 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006775 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006409 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019397 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009167 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008498 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006775 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005553 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006409 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019397 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009167 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005553 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006684 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006684 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008787 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008690 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006892 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008673 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010506 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005516 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005386 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007892 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005686 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017908 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008898 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008787 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006892 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007892 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005686 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008673 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008690 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017908 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008898 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010506 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005516 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.004674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4424 %
Double Excitation Contribution (+/-): 0.2531 % / 1.3045 %
||T1||/||T2|| : 7.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700588 |
| 3 2 | 1 1 | 10 | | -0.700588 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008263 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005942 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005942 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007468 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006987 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007468 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006360 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.012530 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007630 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019459 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.008944 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007468 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006987 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007468 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.005134 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.012435 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005812 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005134 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005812 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005134 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006442 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005134 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.015794 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021337 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005523 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006360 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012530 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019459 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007630 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008944 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.015794 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.021337 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005523 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005292 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007965 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016355 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011810 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014459 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005292 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005276 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006875 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005292 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.022103 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005649 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.010990 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016680 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005538 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007478 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006615 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005653 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005606 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005653 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006038 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020379 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005387 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005314 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005653 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008240 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005226 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005606 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005653 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006038 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007965 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016355 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011810 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014459 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005292 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005276 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006875 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020379 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005226 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.022103 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010990 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016680 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005538 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007478 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006615 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005387 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005314 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005649 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008240 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005387 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005387 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.009415 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.008653 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007096 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006203 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019845 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009557 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008653 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007096 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005690 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.006203 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019845 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009557 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005690 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006931 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006931 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.010961 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010235 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.011688 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.008146 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.010092 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005705 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.006295 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.006050 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005743 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020498 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.011371 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.010961 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.011688 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006050 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005743 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008146 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010235 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020498 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.011371 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010092 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005705 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.004992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2123 %
Double Excitation Contribution (+/-): 0.7810 % / 99.0066 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.032515 |
| 3 2 | 1 1 | 10 | | -0.032515 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.469714 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.806698 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.203055 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.203055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.009216
Printed all double excitations greater than 0.199788
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= 0.880599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832565 22.655252
2 0.850215 23.135520
3 0.883722 24.047303
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= 0.883722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832563 22.655196
2 0.850213 23.135468
3 0.883635 24.044938
Converged root to diff. 0.000087 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.347457181316386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6455 %
Double Excitation Contribution (+/-): 0.2327 % / 1.1218 %
||T1||/||T2|| : 8.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700863 |
| 3 2 | 1 1 | 10 | | 0.700863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005705 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005705 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007202 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006571 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004672 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005151 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009017 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006028 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005499 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011439 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007304 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017915 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008287 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005151 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009017 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006028 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006571 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004672 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007202 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004693 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009111 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009734 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009111 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004693 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013659 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020306 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005305 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004853 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005499 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011439 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017915 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007304 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008287 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013659 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020306 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004853 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005305 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008043 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016033 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012010 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014463 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005231 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005349 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006934 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019436 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005566 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011112 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016567 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005618 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007497 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006491 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005182 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004721 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005676 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005928 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018463 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005297 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004729 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005391 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007107 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005433 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005182 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004721 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005676 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005928 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008043 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016033 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012010 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014463 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005231 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005349 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006934 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018463 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005433 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019436 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011112 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016567 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005618 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007497 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006491 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005297 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004729 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005391 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005566 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007107 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008455 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006763 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006398 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019238 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009116 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008455 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006763 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004665 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005546 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006398 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019238 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009116 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005546 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004665 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006682 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006682 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008720 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008657 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006864 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008615 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010488 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005513 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005379 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007838 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005666 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017849 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008888 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008720 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006864 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007838 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005666 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008615 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008657 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017849 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008888 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010488 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005513 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.004655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4578 %
Double Excitation Contribution (+/-): 0.2510 % / 1.2911 %
||T1||/||T2|| : 7.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700642 |
| 3 2 | 1 1 | 10 | | -0.700642 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008260 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005945 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005945 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007460 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006930 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007460 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006339 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.012505 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007619 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019292 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.008896 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007460 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006930 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007460 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.005128 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.012356 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005785 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005128 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005785 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005128 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006436 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005128 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.015669 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021168 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005489 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006339 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012505 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019292 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007619 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008896 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.015669 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.021168 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005489 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005278 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007926 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016274 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011732 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014384 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005278 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005274 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006870 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005278 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.022007 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005649 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.010922 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016607 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005522 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007468 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006600 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005646 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005601 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005646 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006036 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020292 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005378 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005315 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005646 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008230 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005218 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005601 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005646 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006036 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007926 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016274 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011732 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014384 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005278 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005274 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006870 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020292 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005218 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.022007 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010922 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016607 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005522 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007468 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006600 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005378 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005315 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005649 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008230 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005378 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005378 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.008389 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.008589 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007073 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006185 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019649 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009495 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008589 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007073 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005683 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.006185 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019649 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009495 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005683 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006926 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006926 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.010880 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010200 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.011646 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.008070 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.010088 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005710 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.006286 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.006000 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005725 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020429 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.011357 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.010880 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.011646 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006000 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005725 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008070 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010200 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020429 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.011357 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010088 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005710 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.004967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1681 %
Double Excitation Contribution (+/-): 0.7806 % / 99.0513 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.028925 |
| 3 2 | 1 1 | 10 | | -0.028925 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.472168 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.805260 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.203237 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.203237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.008200
Printed all double excitations greater than 0.199832
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= 0.850213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832626 22.656912
2 0.850283 23.137365
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.380809861710176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6479 %
Double Excitation Contribution (+/-): 0.2322 % / 1.1199 %
||T1||/||T2|| : 8.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700872 |
| 3 2 | 1 1 | 10 | | 0.700872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005709 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005709 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007197 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006560 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004666 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005147 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009011 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006025 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005494 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011429 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007301 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017888 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008281 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005147 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009011 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006025 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006560 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004666 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007197 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004688 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009102 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009723 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009102 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004688 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013638 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020281 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005302 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004846 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005494 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011429 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017888 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007301 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008281 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013638 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020281 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004846 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005302 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008034 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016016 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.011994 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014446 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005229 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005348 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006934 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019413 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005566 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011098 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016552 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005611 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007491 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006488 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005181 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004712 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005673 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005925 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018440 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005294 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004727 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005391 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007100 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005431 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005181 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004712 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005673 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005925 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008034 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016016 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011994 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014446 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005229 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005348 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006934 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018440 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005431 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019413 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011098 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016552 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005611 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007491 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006488 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005294 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004727 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005391 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005566 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007100 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008447 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006759 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006393 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019210 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009110 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008447 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006759 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004663 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005545 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006393 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019210 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009110 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005545 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004663 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006687 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006687 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008707 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008648 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006858 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008605 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010481 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005514 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005378 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007831 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005662 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017834 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008887 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008707 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006858 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007831 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005662 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008605 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008648 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017834 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008887 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010481 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005514 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.004651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.2505 % / 1.2887 %
||T1||/||T2|| : 7.9980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700653 |
| 3 2 | 1 1 | 10 | | -0.700653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008255 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005950 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005950 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007455 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006919 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007455 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006334 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.012496 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007616 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019260 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.008886 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007455 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006919 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007455 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.005124 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.012335 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005777 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005124 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005777 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005124 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006430 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005124 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.015645 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021141 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005485 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006334 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012496 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019260 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007616 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008886 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.015645 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.021141 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005485 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005275 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007916 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016255 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011713 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014366 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005275 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005272 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006869 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005275 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021982 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005648 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.010907 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016591 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005515 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007462 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006597 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005642 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005601 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005642 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006033 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020265 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005376 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005314 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005642 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008222 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005215 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005601 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005642 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006033 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007916 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016255 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011713 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014366 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005275 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005272 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006869 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020265 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005215 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021982 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010907 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016591 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005515 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007462 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006597 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005376 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005314 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005648 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008222 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005376 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005376 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.008370 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.008578 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007068 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006179 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019616 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009484 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008578 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007068 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005682 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.006179 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019616 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009484 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005682 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006931 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006931 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.010869 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010191 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.011637 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.008059 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.010080 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005710 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.006284 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005992 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005721 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020412 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.011357 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.010869 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.011637 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.005992 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005721 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008059 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010191 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020412 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.011357 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010080 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005710 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.004963
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832664 22.657947
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.398428151998218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6503 %
Double Excitation Contribution (+/-): 0.2319 % / 1.1178 %
||T1||/||T2|| : 8.5492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700880 |
| 3 2 | 1 1 | 10 | | 0.700880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005706 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005706 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007197 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006550 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004661 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005147 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009011 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006024 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005493 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011427 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007300 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017856 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008270 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005147 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009011 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006024 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006550 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004661 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007197 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004688 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009100 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009723 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009100 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004688 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013609 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020245 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005292 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004837 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005493 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011427 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017856 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007300 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008270 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013609 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020245 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004837 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005292 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008027 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016000 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.011980 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014433 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005226 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005348 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006933 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019397 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005567 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011086 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016539 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005610 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007490 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006485 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005179 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004713 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005672 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005926 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018425 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005293 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004728 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005392 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007102 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005430 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005179 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004713 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005672 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005926 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008027 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016000 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011980 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014433 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005226 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005348 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006933 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018425 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005430 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019397 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011086 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016539 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005610 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007490 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006485 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005293 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004728 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005392 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005567 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007102 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008434 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006756 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006393 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019173 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009097 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008434 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006756 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004663 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005544 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006393 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019173 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009097 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005544 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004663 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006684 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006684 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008674 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008641 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006847 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008588 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010481 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005514 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005375 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007813 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005656 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017816 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008884 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008674 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006847 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007813 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005656 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008588 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008641 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017816 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008884 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010481 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005514 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.004647
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.733396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5600436752 15.2395636205
2 0.6813321784 18.5399916799
3 0.7293155312 19.8456851300
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.671048740886050
@@ 5 2 -108.549760237741538
@@ 5 3 -108.501776884889821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0195 %
Double Excitation Contribution : 3.9805 %
||T1||/||T2|| : 4.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.677103 |
| 7 3 | 1 1 | 51 | | -0.677103 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.073461 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.073461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6891 %
Double Excitation Contribution : 5.3109 %
||T1||/||T2|| : 4.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.541845 |
| 5 1 | 1 3 | 29 | | 0.374202 |
| 6 2 | 1 1 | 43 | | 0.497646 |
| 7 3 | 1 1 | 51 | | 0.497646 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.060576 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055313 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.055313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194617
Printed all double excitations greater than 0.046091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5364 %
Double Excitation Contribution : 7.4636 %
||T1||/||T2|| : 3.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.328818 |
| 1 5 | 2 2 | 73 | | 0.207161 |
| 5 1 | 1 3 | 29 | | 0.848958 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.071933 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071461 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.086849 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.056474 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.086849 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.056474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054639
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= 0.729316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560055 15.239882
2 0.681341 18.540222
3 0.729315 19.845675
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.501777267188345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0202 %
Double Excitation Contribution : 3.9798 %
||T1||/||T2|| : 4.9119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.677106 |
| 7 3 | 1 1 | 51 | | -0.677106 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.073449 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.073449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6892 %
Double Excitation Contribution : 5.3108 %
||T1||/||T2|| : 4.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.541828 |
| 5 1 | 1 3 | 29 | | 0.374247 |
| 6 2 | 1 1 | 43 | | 0.497638 |
| 7 3 | 1 1 | 51 | | 0.497638 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.060574 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055312 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.055312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194617
Printed all double excitations greater than 0.046090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5363 %
Double Excitation Contribution : 7.4637 %
||T1||/||T2|| : 3.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.328855 |
| 1 5 | 2 2 | 73 | | 0.207157 |
| 5 1 | 1 3 | 29 | | 0.848932 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.071931 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071458 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.086848 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.056477 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.086848 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.056477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054639
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= 0.681341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560188 15.243503
2 0.681461 18.543493
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= 0.681461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560188 15.243495
2 0.681461 18.543486
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.549631819387429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0307 %
Double Excitation Contribution : 3.9693 %
||T1||/||T2|| : 4.9187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.677142 |
| 7 3 | 1 1 | 51 | | -0.677142 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.073220 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.073220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7038 %
Double Excitation Contribution : 5.2962 %
||T1||/||T2|| : 4.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.542434 |
| 5 1 | 1 3 | 29 | | 0.374708 |
| 6 2 | 1 1 | 43 | | 0.497205 |
| 7 3 | 1 1 | 51 | | 0.497205 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.060483 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055063 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.055063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046027
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560509 15.252238
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560509 15.252217
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.670583728536712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0558 %
Double Excitation Contribution : 3.9442 %
||T1||/||T2|| : 4.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.677225 |
| 7 3 | 1 1 | 51 | | -0.677225 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072665 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039720
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.675409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4726979510 12.8627655608
2 0.5142979641 13.9947594993
3 0.6728187458 18.3083293956
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.758394465064967
@@ 5 2 -108.716794452006667
@@ 5 3 -108.558273670299570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.1588 % / 0.4922 %
||T1||/||T2|| : 12.3529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.670814 |
| 6 2 | 2 1 | 44 | | -0.203446 |
| 7 3 | 1 1 | 51 | | 0.670814 |
| 7 3 | 2 1 | 52 | | -0.203446 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003824 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003427 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003427 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003824 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010162 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003613 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003559 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004772 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006495 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003647 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004120 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003525 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004850 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006847 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004499 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013274 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003657 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003989 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007992 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004254 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003259 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003371 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004120 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003525 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003559 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004772 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003989 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007992 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004850 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006847 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004499 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004254 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003259 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004839 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010162 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006582 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004316 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004124 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003493 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009506 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003613 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003550 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013274 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003657 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003371 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006495 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003647 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003982 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004669 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003982 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004669 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010290 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003771 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010290 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003771 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003985 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003985 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009195 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003432 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005756 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005308 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004326 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004168 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003356 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003563 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003659 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004808 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009195 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004416 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003875 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003946 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008155 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003273 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005048 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003428 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005015 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008860 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003899 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010555 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004033 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007574 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003875 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005487 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010555 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004033 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010290 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003771 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010290 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003771 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003985 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003985 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003432 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005756 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005308 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004326 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004168 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003356 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003563 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003659 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009195 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004808 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009195 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010555 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004033 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004416 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007574 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010555 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003875 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003875 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003946 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008155 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003273 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005048 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003428 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005015 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008860 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003899 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004033 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005487 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004120 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004120 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004839 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009506 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006582 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004316 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004124 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003493 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.003228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3156 %
Double Excitation Contribution (+/-): 0.1269 % / 0.5574 %
||T1||/||T2|| : 12.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.678921 |
| 7 3 | 1 1 | 51 | | 0.678921 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003534 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003534 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005327 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012216 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004432 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005553 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005657 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009040 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005312 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004830 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005813 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004078 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003402 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003415 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004062 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003684 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005197 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008267 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004839 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013555 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003649 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004361 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007188 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003562 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003876 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003415 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003353 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004450 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003423 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003415 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004062 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003684 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005553 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005657 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004361 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007188 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003402 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005197 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008267 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004839 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003562 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003876 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003415 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007876 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005327 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009040 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003613 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005312 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004830 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004450 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003423 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003842 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012216 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003969 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004432 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013555 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003649 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003353 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005813 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004078 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004207 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004207 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003369 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010496 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003970 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005566 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003593 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003945 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003489 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.003316 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005604 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005468 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004543 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004304 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003404 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003691 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003606 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005011 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009158 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004391 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006095 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003553 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003853 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004378 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009040 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003640 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005399 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005001 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009093 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003941 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010350 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003941 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003850 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005371 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003369 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005566 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003593 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010496 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003970 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003945 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003489 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003316 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005604 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005468 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004543 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004304 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003404 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003691 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003606 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005011 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009158 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003850 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004391 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006095 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003553 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010350 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003853 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004378 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009040 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003640 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005399 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005001 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009093 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003941 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003941 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005371 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004491 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006086 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003484 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006047 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004008 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004903 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003916 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006838 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003487 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004491 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006086 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003484 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006047 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007876 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004008 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003842 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003969 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003487 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003613 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004903 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003916 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7190 %
Double Excitation Contribution (+/-): 0.2380 % / 1.0430 %
||T1||/||T2|| : 8.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.478359 |
| 1 5 | 2 2 | 73 | | 0.254349 |
| 5 1 | 1 3 | 29 | | 0.812506 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.028805 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.028805 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.023358 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.023358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022637
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= 0.672819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472700 12.862816
2 0.514301 13.994838
3 0.672817 18.308286
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.558275275709491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.1588 % / 0.4922 %
||T1||/||T2|| : 12.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.670813 |
| 6 2 | 2 1 | 44 | | -0.203446 |
| 7 3 | 1 1 | 51 | | 0.670813 |
| 7 3 | 2 1 | 52 | | -0.203446 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003824 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003427 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003427 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003824 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010162 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003613 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003559 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004772 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006495 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003647 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004120 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003525 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004850 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006847 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004499 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013274 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003657 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003989 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007992 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004254 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003259 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003371 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004120 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003525 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003559 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004772 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003989 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007992 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004850 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006847 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004499 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004254 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003259 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004839 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010162 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006582 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004316 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004124 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003493 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009506 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003613 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003550 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013274 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003657 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003371 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006495 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003647 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003983 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004669 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003983 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004669 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010290 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003771 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010290 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003771 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003985 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003985 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009195 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003432 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005756 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005308 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004326 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004168 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003356 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003563 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003659 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004808 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009195 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004416 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003875 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003946 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008155 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003273 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005048 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003428 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005015 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008860 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003899 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010555 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004033 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007574 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003875 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005487 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010555 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004033 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010290 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003771 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010290 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003771 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003985 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003985 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003432 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005756 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005308 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004326 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004168 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003356 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003563 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003659 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009195 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004808 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009195 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010555 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004033 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004416 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007574 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010555 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003875 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003875 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003946 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008155 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003273 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005048 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003428 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005015 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008860 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003899 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004033 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005487 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004120 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004120 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004839 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009506 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006582 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004316 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004124 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003493 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.003228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3156 %
Double Excitation Contribution (+/-): 0.1269 % / 0.5574 %
||T1||/||T2|| : 12.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.678921 |
| 7 3 | 1 1 | 51 | | 0.678921 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003534 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003534 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005327 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012216 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004432 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005553 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005657 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009040 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005312 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004830 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005813 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004078 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003402 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003415 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004062 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003684 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005197 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008267 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004839 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013555 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003649 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004361 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007188 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003562 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003876 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003415 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003353 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004450 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003423 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003415 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004062 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003684 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005553 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005657 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004361 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007188 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003402 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005197 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008267 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004839 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003562 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003876 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003415 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007876 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005327 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009040 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003613 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005312 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004830 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004450 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003423 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003842 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012216 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003969 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004432 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013555 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003649 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003353 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005813 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004078 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004207 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004207 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003369 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010496 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003970 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005566 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003593 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003945 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003489 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.003316 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005604 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005468 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004543 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004304 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003404 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003691 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003606 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005011 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009158 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004391 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006095 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003553 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003853 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004378 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009040 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003640 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005399 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005001 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009093 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003941 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010350 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003941 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003850 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005371 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003369 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005566 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003593 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010496 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003970 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003945 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003489 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003316 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005604 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005468 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004543 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004304 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003404 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003691 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003606 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005011 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009158 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003850 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004391 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006095 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003553 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010350 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003853 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004378 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009040 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003640 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005399 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005001 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009093 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003941 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003941 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005371 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004491 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006086 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003484 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006047 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004008 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004903 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003916 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006838 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003487 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004491 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006086 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003484 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006047 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007876 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004008 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003842 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003969 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003487 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003613 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004903 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003916 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7190 %
Double Excitation Contribution (+/-): 0.2380 % / 1.0430 %
||T1||/||T2|| : 8.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.478359 |
| 1 5 | 2 2 | 73 | | 0.254349 |
| 5 1 | 1 3 | 29 | | 0.812506 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.028805 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.028805 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.023358 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.023358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022637
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= 0.514301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472887 12.867918
2 0.514550 14.001607
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= 0.514550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472887 12.867914
2 0.514549 14.001600
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.716543052992108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.1582 % / 0.4900 %
||T1||/||T2|| : 12.3806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.670785 |
| 6 2 | 2 1 | 44 | | -0.203522 |
| 7 3 | 1 1 | 51 | | 0.670785 |
| 7 3 | 2 1 | 52 | | -0.203522 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003816 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003423 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003423 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003816 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010096 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003606 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003529 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004763 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006475 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003639 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004114 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003522 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004799 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006792 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004489 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013204 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003649 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003966 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007962 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004238 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003256 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003373 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004114 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003522 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003529 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004763 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003966 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007962 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004799 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006792 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004489 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004238 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003256 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004781 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010096 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006558 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004312 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004120 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003488 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009498 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003606 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003555 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013204 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003649 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003373 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006475 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003639 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003977 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004668 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003977 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004668 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010273 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003770 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010273 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003770 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003980 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003980 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009173 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003411 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005736 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005295 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004320 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004165 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003352 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003562 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003656 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004789 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009173 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004414 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003873 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003911 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008117 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003257 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005034 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003420 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005000 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008840 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003891 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010539 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004029 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007565 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003873 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005482 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010539 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004029 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010273 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003770 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010273 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003770 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003980 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003980 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003411 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005736 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005295 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004320 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004165 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003352 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003562 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003656 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009173 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004789 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009173 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010539 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004029 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004414 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007565 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010539 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003873 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003873 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003911 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008117 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003257 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005034 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003420 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005000 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008840 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003891 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004029 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005482 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004114 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004114 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004781 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009498 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006558 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004312 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004120 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003488 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
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 : 14.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1262 % / 0.5552 %
||T1||/||T2|| : 12.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.678923 |
| 7 3 | 1 1 | 51 | | 0.678923 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003530 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003530 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005269 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012212 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004439 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005522 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005646 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009018 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005312 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004826 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005794 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004070 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003400 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003403 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004055 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003682 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005145 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008211 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004830 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013482 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003641 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004342 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007162 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003551 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003863 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003412 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003353 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004448 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003420 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003403 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004055 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003682 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005522 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005646 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004342 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007162 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003400 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005145 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008211 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004830 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003551 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003863 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003412 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007816 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005269 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009018 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003610 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005312 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004826 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004448 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003420 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003830 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012212 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003961 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004439 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013482 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003641 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003353 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005794 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004070 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004205 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004205 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003369 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010478 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003970 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005557 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003593 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003942 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003468 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005585 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005456 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004538 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004301 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003400 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003690 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003603 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004988 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009133 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004389 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006089 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003548 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003851 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004339 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008996 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003628 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005383 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004987 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009072 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003934 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010331 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003936 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003846 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005365 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003369 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005557 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003593 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010478 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003970 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003942 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003468 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005585 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005456 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004538 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004301 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003400 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003690 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003603 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004988 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009133 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003846 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004389 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006089 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003548 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010331 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003851 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004339 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008996 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003628 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005383 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004987 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009072 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003934 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003936 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005365 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004484 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006076 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003475 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006028 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.003992 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004902 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003908 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006826 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003477 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004484 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006076 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003475 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006028 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007816 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.003992 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003830 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003961 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003477 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003610 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004902 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003908 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472937 12.869284
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.758154925715004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3524 %
Double Excitation Contribution (+/-): 0.1580 % / 0.4896 %
||T1||/||T2|| : 12.3862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.670784 |
| 6 2 | 2 1 | 44 | | -0.203517 |
| 7 3 | 1 1 | 51 | | 0.670784 |
| 7 3 | 2 1 | 52 | | -0.203517 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003815 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003421 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003421 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003815 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010088 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003603 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003523 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004763 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006472 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003637 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004111 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003518 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004793 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006784 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004486 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013194 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003647 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003964 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007956 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004235 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003255 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003371 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004111 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003518 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003523 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004763 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003964 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007956 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004793 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006784 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004486 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004235 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003255 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004774 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010088 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006551 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004312 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004118 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003487 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009494 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003603 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003556 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013194 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003647 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003371 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006472 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003637 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003975 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004667 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003975 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004667 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010268 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003770 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010268 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003770 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003981 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003981 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009170 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003408 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005732 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005293 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004319 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004159 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003351 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003561 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003654 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004786 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009170 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004413 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003874 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003908 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008112 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003254 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005031 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003417 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004997 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008838 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003890 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010536 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004029 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007560 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003874 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005481 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010536 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004029 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010268 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003770 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010268 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003770 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003981 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003981 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003408 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005732 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005293 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004319 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004159 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003351 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003561 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003654 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009170 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004786 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009170 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010536 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004029 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004413 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007560 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010536 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003874 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003874 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003908 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008112 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003254 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005031 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003417 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004997 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008838 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003890 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004029 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005481 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004111 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004111 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004774 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009494 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006551 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004312 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004118 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003487 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003219
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.854277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710081085 12.8167826068
2 0.8041358878 21.8816506001
3 0.8474633607 23.0606511117
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.760084307582957
@@ 6 2 -108.426956528291015
@@ 6 3 -108.383629055404526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3410 %
Double Excitation Contribution : 6.6590 %
||T1||/||T2|| : 3.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944129 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.142084 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091912 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.058303 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0921 %
Double Excitation Contribution : 7.9079 %
||T1||/||T2|| : 3.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.950969 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.101476 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.106209 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070871 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066265 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.066814 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.059438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191929
Printed all double excitations greater than 0.056242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1445 %
Double Excitation Contribution : 5.8555 %
||T1||/||T2|| : 4.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.962372 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057109 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065083 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057288 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.080561 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057877 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048396
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= 0.847463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471010 12.816831
2 0.804141 21.881778
3 0.847475 23.060954
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.383617914508463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3412 %
Double Excitation Contribution : 6.6588 %
||T1||/||T2|| : 3.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944130 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.142083 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091911 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.058302 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193227
Printed all double excitations greater than 0.051609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0960 %
Double Excitation Contribution : 7.9040 %
||T1||/||T2|| : 3.4135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.950993 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.101442 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.106176 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070847 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066237 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.066786 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.059428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1445 %
Double Excitation Contribution : 5.8555 %
||T1||/||T2|| : 4.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.962373 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057110 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065083 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057288 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.080561 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057878 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048396
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= 0.804141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471041 12.817687
2 0.804163 21.882398
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.426929050006976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3625 %
Double Excitation Contribution : 6.6375 %
||T1||/||T2|| : 3.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944247 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141792 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091686 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.058244 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193249
Printed all double excitations greater than 0.051527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1266 %
Double Excitation Contribution : 7.8734 %
||T1||/||T2|| : 3.4207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.951165 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.101178 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.105879 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070596 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066082 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.066593 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.059270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191965
Printed all double excitations greater than 0.056119
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471271 12.823933
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471271 12.823931
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.759821594814724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4938 %
Double Excitation Contribution : 6.5062 %
||T1||/||T2|| : 3.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944949 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.139942 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.090355 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.057824 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.053280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193384
Printed all double excitations greater than 0.051014
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.845719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169053194 11.3445708243
2 0.7912496136 21.5309972427
3 0.8396667495 22.8484945289
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.814187096735296
@@ 6 2 -108.439842802460603
@@ 6 3 -108.391425666599005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
||T1||/||T2|| : 8.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.963184 |
| 6 1 | 2 3 | 18 | | -0.230633 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027537 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050384 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025807 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9321 %
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
||T1||/||T2|| : 6.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.945811 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.050417 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.050027 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.035481 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.037448 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.031544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1018 %
Double Excitation Contribution (+/-): 0.3461 % / 1.5521 %
||T1||/||T2|| : 7.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.200076 |
| 5 2 | 1 1 | 25 | | 0.960847 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034267 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028560 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.028758 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035044 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027555
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= 0.839667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416901 11.344460
2 0.791239 21.530701
3 0.839678 22.848795
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.391414610574444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
||T1||/||T2|| : 8.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.963184 |
| 6 1 | 2 3 | 18 | | -0.230632 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027537 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050384 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025807 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9321 %
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
||T1||/||T2|| : 6.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.945814 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.050416 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.050026 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.035481 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.037448 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.031545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1026 %
Double Excitation Contribution (+/-): 0.3460 % / 1.5515 %
||T1||/||T2|| : 7.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.200018 |
| 5 2 | 1 1 | 25 | | 0.960861 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034259 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028553 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.028751 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035035 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027550
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= 0.791239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416949 11.345753
2 0.791272 21.531620
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.439819932948780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6129 %
Double Excitation Contribution (+/-): 0.2672 % / 1.1200 %
||T1||/||T2|| : 8.4315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.963213 |
| 6 1 | 2 3 | 18 | | -0.230604 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027480 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050267 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025778 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025112 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9413 %
Double Excitation Contribution (+/-): 0.2619 % / 1.7968 %
||T1||/||T2|| : 6.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.945909 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.050262 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.049867 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.035373 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.037338 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.031452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028696
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417254 11.354061
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417254 11.354064
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.813838223933715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6388 %
Double Excitation Contribution (+/-): 0.2626 % / 1.0985 %
||T1||/||T2|| : 8.5128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.963394 |
| 6 1 | 2 3 | 18 | | -0.230414 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027136 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049538 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025571 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024747 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023334
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.854277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710081085 12.8167826068
2 0.8041358878 21.8816506001
3 0.8474633607 23.0606511117
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.760084307582957
@@ 7 2 -108.426956528291029
@@ 7 3 -108.383629055404526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3410 %
Double Excitation Contribution : 6.6590 %
||T1||/||T2|| : 3.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944129 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091912 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.142084 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.058303 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0921 %
Double Excitation Contribution : 7.9079 %
||T1||/||T2|| : 3.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.950969 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.106209 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.101476 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070871 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066265 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.059438 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.066814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191929
Printed all double excitations greater than 0.056242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1445 %
Double Excitation Contribution : 5.8555 %
||T1||/||T2|| : 4.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.962372 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057109 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057877 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069661 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057288 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065083 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.080561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048396
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= 0.847463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471010 12.816831
2 0.804141 21.881778
3 0.847475 23.060954
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.383617914508463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3412 %
Double Excitation Contribution : 6.6588 %
||T1||/||T2|| : 3.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944130 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091911 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.142083 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.058302 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193227
Printed all double excitations greater than 0.051609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0960 %
Double Excitation Contribution : 7.9040 %
||T1||/||T2|| : 3.4135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.950993 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.106176 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.101442 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070847 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066237 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.059428 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.066786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1445 %
Double Excitation Contribution : 5.8555 %
||T1||/||T2|| : 4.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.962373 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057110 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057878 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069661 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057288 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065083 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.080561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048396
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= 0.804141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471041 12.817687
2 0.804163 21.882398
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.426929050007004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3625 %
Double Excitation Contribution : 6.6375 %
||T1||/||T2|| : 3.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944247 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091686 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141792 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.058244 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193249
Printed all double excitations greater than 0.051527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1266 %
Double Excitation Contribution : 7.8734 %
||T1||/||T2|| : 3.4207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.951165 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.105879 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.101178 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070596 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066082 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.059270 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.066593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191965
Printed all double excitations greater than 0.056119
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471271 12.823933
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471271 12.823931
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.759821594814738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4938 %
Double Excitation Contribution : 6.5062 %
||T1||/||T2|| : 3.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944949 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.090355 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.139942 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.057824 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.053280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193384
Printed all double excitations greater than 0.051014
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.845719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169053194 11.3445708243
2 0.7912496136 21.5309972427
3 0.8396667495 22.8484945289
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.814187096735296
@@ 7 2 -108.439842802460632
@@ 7 3 -108.391425666599019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
||T1||/||T2|| : 8.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.963184 |
| 7 1 | 2 3 | 18 | | -0.230633 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027792 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050384 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027537 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025807 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9321 %
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
||T1||/||T2|| : 6.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.945811 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.050027 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.050417 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.031544 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.035481 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.037448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1018 %
Double Excitation Contribution (+/-): 0.3461 % / 1.5521 %
||T1||/||T2|| : 7.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.200076 |
| 5 3 | 1 1 | 28 | | 0.960847 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035044 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035984 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028560 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034267 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.028758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027555
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= 0.839667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416901 11.344460
2 0.791239 21.530701
3 0.839678 22.848795
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.391414610574458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
||T1||/||T2|| : 8.4186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.963184 |
| 7 1 | 2 3 | 18 | | -0.230632 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027793 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050384 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027537 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025807 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9321 %
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
||T1||/||T2|| : 6.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.945814 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.050026 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.050416 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.031545 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.035481 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.037448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1026 %
Double Excitation Contribution (+/-): 0.3460 % / 1.5515 %
||T1||/||T2|| : 7.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.200018 |
| 5 3 | 1 1 | 28 | | 0.960861 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035035 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035974 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028553 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034259 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.028751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027550
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= 0.791239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416949 11.345753
2 0.791272 21.531620
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.439819932948808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6129 %
Double Excitation Contribution (+/-): 0.2672 % / 1.1200 %
||T1||/||T2|| : 8.4315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.963213 |
| 7 1 | 2 3 | 18 | | -0.230604 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027715 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050267 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027480 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025778 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9413 %
Double Excitation Contribution (+/-): 0.2619 % / 1.7968 %
||T1||/||T2|| : 6.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.945909 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.049867 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.050262 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.031452 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.035373 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.037338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028696
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417254 11.354061
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417254 11.354064
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.813838223933715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6388 %
Double Excitation Contribution (+/-): 0.2626 % / 1.0985 %
||T1||/||T2|| : 8.5128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.963394 |
| 7 1 | 2 3 | 18 | | -0.230414 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027283 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049538 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027136 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025571 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023334
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.081395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5488365470 14.9346021478
2 0.5589339136 15.2093654716
3 1.0723832272 29.1810320147
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.682255869135830
@@ 8 2 -108.672158502475227
@@ 8 3 -108.158709188932505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3748 %
Double Excitation Contribution : 2.6252 %
||T1||/||T2|| : 6.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.678411 |
| 7 2 | 1 1 | 10 | | 0.678411 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006958 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007305 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010415 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006958 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011868 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012214 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009762 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012179 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009590 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019653 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009590 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013654 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010991 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007951 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011868 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012214 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019653 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009590 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009762 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012179 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009590 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013654 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007305 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010415 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010991 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007951 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008139 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008139 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006704 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020684 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007875 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020684 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007875 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007215 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007215 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007322 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008216 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010949 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011204 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009194 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008574 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006963 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007492 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007006 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018581 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018581 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012034 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012034 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007813 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021402 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008049 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007813 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011551 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021402 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008049 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006704 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020684 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007875 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020684 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007875 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007215 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007215 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018581 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007322 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008216 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010949 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011204 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009194 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008574 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006963 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007492 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007006 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018581 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012034 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012034 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021402 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007813 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021402 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008049 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007813 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008049 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011551 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011868 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014417 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009843 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009590 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007901 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006903 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006619 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.018298 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012214 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010016 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011457 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011804 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007968 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006755 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.022518 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012673 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011568 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013654 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.015143 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017318 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009590 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014449 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.018298 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012214 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010016 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014417 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009843 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009590 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011868 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.022518 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017318 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009590 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006903 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011804 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007968 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.015143 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011457 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006755 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012673 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011568 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013654 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014449 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007901 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.006481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9294 %
Double Excitation Contribution : 4.0706 %
||T1||/||T2|| : 4.8545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.676805 |
| 7 2 | 1 1 | 10 | | 0.676805 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075487 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2757 %
Double Excitation Contribution : 9.7243 %
||T1||/||T2|| : 3.0469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.652948 |
| 7 2 | 2 1 | 11 | | -0.652989 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.077711 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.063428 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.077706 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.063424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190027
Printed all double excitations greater than 0.062368
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.072383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548858 14.935192
2 0.558964 15.210178
3 1.072417 29.181954
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.158675314923855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3751 %
Double Excitation Contribution : 2.6249 %
||T1||/||T2|| : 6.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.678411 |
| 7 2 | 1 1 | 10 | | 0.678411 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006958 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007306 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010416 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006958 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011868 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012214 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009766 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012179 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009590 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019653 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009590 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013654 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010992 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007951 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011868 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012214 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019653 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009590 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009766 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012179 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009590 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013654 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007306 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010416 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010992 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007951 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008138 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008138 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006704 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020683 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007875 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020683 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007875 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007216 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007216 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007319 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008212 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010948 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011203 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009194 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008574 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006963 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007492 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007006 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018581 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018581 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012034 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012034 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007813 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021402 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008049 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007813 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011552 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021402 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008049 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006704 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020683 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007875 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020683 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007875 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007216 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007216 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018581 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007319 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008212 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010948 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011203 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009194 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008574 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006963 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007492 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007006 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018581 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012034 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012034 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021402 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007813 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021402 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008049 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007813 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008049 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011552 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011868 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014411 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009843 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009590 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007898 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006903 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006619 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.018293 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012214 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010015 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011453 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011801 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007967 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006755 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.022513 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012668 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011567 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013654 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.015139 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017318 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009590 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014446 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.018293 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012214 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010015 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014411 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009843 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009590 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011868 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.022513 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017318 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009590 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006903 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011801 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007967 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.015139 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011453 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006755 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012668 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011567 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013654 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014446 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007898 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.006481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9294 %
Double Excitation Contribution : 4.0706 %
||T1||/||T2|| : 4.8545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.676805 |
| 7 2 | 1 1 | 10 | | 0.676805 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075487 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2871 %
Double Excitation Contribution : 9.7129 %
||T1||/||T2|| : 3.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.652990 |
| 7 2 | 2 1 | 11 | | -0.653032 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.077620 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.063377 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.077615 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.063373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190039
Printed all double excitations greater than 0.062331
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= 0.558964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550017 14.966717
2 0.560513 15.252329
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= 0.560513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550014 14.966644
2 0.560509 15.252230
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.670583243280319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4079 %
Double Excitation Contribution : 2.5921 %
||T1||/||T2|| : 6.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.678496 |
| 7 2 | 1 1 | 10 | | 0.678496 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006941 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007287 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010409 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006941 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011807 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012107 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009752 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012187 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009586 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019597 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009586 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013585 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010946 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007969 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011807 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012107 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019597 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009586 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009752 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012187 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009586 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013585 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007287 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010409 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010946 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007969 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008128 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008128 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006708 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020579 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007873 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020579 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007873 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007205 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007205 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007156 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008026 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010825 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011122 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009141 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008540 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006940 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007487 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006980 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018431 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018431 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011998 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011998 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007803 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021296 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008025 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007803 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011509 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021296 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008025 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006708 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020579 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007873 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020579 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007873 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007205 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007205 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018431 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007156 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008026 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010825 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011122 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009141 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008540 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006940 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007487 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006980 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018431 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011998 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011998 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021296 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007803 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021296 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008025 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007803 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008025 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011509 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011807 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.013927 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009898 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009586 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007794 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006891 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006598 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017793 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012107 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.009943 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011310 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011663 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007910 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006746 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.021974 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012348 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011477 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013585 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014970 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017308 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009586 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014247 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017793 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012107 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.009943 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.013927 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009898 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009586 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011807 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.021974 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017308 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009586 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006891 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011663 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007910 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014970 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011310 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006746 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012348 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011477 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013585 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014247 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007794 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.006440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0561 %
Double Excitation Contribution : 3.9439 %
||T1||/||T2|| : 4.9351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.677226 |
| 7 2 | 1 1 | 10 | | 0.677226 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072659 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039719
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550032 14.967140
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.681060124634016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4079 %
Double Excitation Contribution : 2.5921 %
||T1||/||T2|| : 6.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.678496 |
| 7 2 | 1 1 | 10 | | 0.678496 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006941 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007287 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010409 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006941 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011807 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012107 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009752 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012187 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009586 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019597 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009586 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013585 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010946 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007969 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011807 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012107 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019597 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009586 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009752 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012187 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009586 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013585 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007287 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010409 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010946 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007969 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008128 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008128 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006708 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020579 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007873 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020579 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007873 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007205 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007205 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007156 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008026 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010825 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011122 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009141 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008540 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006940 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007487 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006980 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018431 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018431 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011998 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011998 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007803 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021296 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008025 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007803 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011509 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021296 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008025 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006708 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020579 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007873 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020579 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007873 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007205 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007205 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018431 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007156 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008026 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010825 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011122 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009141 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008540 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006940 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007487 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006980 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018431 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011998 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011998 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021296 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007803 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021296 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008025 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007803 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008025 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011509 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011807 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.013927 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009898 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009586 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007794 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006891 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006598 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017793 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012107 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.009943 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011310 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011663 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007910 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006746 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.021974 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012348 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011477 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013585 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014970 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017308 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009586 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014247 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017793 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012107 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.009943 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.013927 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009898 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009586 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011807 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.021974 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017308 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009586 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006891 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011663 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007910 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014970 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011310 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006746 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012348 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011477 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013585 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014247 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007794 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.006440
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.022080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5136830558 13.9780269934
2 0.5424145265 14.7598500821
3 0.9220226910 25.0895136944
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.717409360302554
@@ 8 2 -108.688677889581214
@@ 8 3 -108.309069725122242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3085 %
Double Excitation Contribution (+/-): 0.1287 % / 0.5629 %
||T1||/||T2|| : 11.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678938 |
| 7 2 | 1 1 | 10 | | 0.678938 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003541 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005271 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004791 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003541 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004078 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005764 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005390 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007654 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003872 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004078 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008021 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005390 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003872 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007654 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003988 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005764 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005271 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003617 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004791 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003872 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004211 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004211 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003368 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010539 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003972 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005590 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003593 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003953 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003534 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003379 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005644 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005496 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004557 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004316 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003413 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003693 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003615 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009214 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005057 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004467 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009133 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003681 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005430 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004396 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003858 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006110 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005034 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009139 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003958 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003935 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003563 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003858 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005385 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010394 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003952 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003368 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005590 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003593 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010539 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003972 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003953 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009214 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003534 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003379 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005644 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005496 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004557 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004316 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003413 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003693 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003615 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005057 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004396 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006110 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003563 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003858 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003935 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010394 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003952 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003858 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004467 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009133 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003681 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005430 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005034 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009139 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003958 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005385 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004508 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006111 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003691 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006823 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004743 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004905 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003601 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003915 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003418 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003357 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005318 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008413 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003502 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006085 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004860 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005865 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004094 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003403 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012372 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005640 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005681 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006865 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007342 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003445 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006287 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004417 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007253 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005318 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008413 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003502 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006085 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004860 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008021 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006823 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003872 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004743 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003988 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004905 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003445 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004508 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006111 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003691 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012372 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006287 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003418 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005865 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004094 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007342 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003617 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003403 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005640 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005681 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006865 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004417 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007253 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003601 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003915 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.003326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7831 %
Double Excitation Contribution (+/-): 0.1599 % / 1.0570 %
||T1||/||T2|| : 9.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682778 |
| 7 2 | 1 1 | 10 | | -0.682778 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038811 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9401 %
Double Excitation Contribution (+/-): 0.8020 % / 95.2579 %
||T1||/||T2|| : 0.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.154578 |
| 8 1 | 1 3 | 7 | | -0.118653 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.652551 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.652551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.039699
Printed all double excitations greater than 0.196020
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= 0.922023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513872 13.983173
2 0.542748 14.768920
3 0.924528 25.157685
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= 0.924528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513869 13.983087
2 0.542745 14.768830
3 0.924470 25.156118
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.306622071634763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3105 %
Double Excitation Contribution (+/-): 0.1281 % / 0.5614 %
||T1||/||T2|| : 12.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678946 |
| 7 2 | 1 1 | 10 | | 0.678946 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003538 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005264 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004790 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003538 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004072 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005763 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005382 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007648 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003873 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004072 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007980 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005382 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003864 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007648 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003981 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005763 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005264 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003615 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004790 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003873 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004210 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004210 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003369 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010525 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003972 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005581 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003594 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003952 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003525 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003362 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005631 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005489 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004553 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004310 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003410 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003692 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003612 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009198 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005048 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004442 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009113 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003669 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005424 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004393 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003854 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006105 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005023 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009125 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003952 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003930 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003559 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003857 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005381 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010381 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003949 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003369 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005581 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003594 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010525 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003972 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003952 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009198 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003525 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003362 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005631 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005489 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004553 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004310 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003410 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003692 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003612 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005048 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004393 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006105 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003559 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003854 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003930 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010381 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003949 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003857 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004442 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009113 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003669 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005424 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005023 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009125 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003952 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005381 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004502 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006103 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003686 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006785 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004743 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004904 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003588 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003899 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003417 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003354 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005287 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008380 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003495 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006075 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004855 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005848 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004089 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003402 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012326 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005621 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005675 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006857 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007321 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003434 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006285 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004403 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007238 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005287 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008380 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003495 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006075 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004855 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007980 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006785 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003864 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004743 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003981 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004904 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003434 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004502 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006103 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003686 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012326 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006285 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003417 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005848 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004089 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007321 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003615 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003402 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005621 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005675 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006857 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004403 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007238 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003588 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003899 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7917 %
Double Excitation Contribution (+/-): 0.1592 % / 1.0491 %
||T1||/||T2|| : 9.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682801 |
| 7 2 | 1 1 | 10 | | -0.682801 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038482 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0027 %
Double Excitation Contribution (+/-): 0.7984 % / 95.1990 %
||T1||/||T2|| : 0.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.156184 |
| 8 1 | 1 3 | 7 | | -0.119134 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.652213 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.652213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.040013
Printed all double excitations greater than 0.195956
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= 0.542745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514507 14.000459
2 0.543842 14.798681
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= 0.543842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514506 14.000428
2 0.543840 14.798634
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.687252605796601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3181 %
Double Excitation Contribution (+/-): 0.1264 % / 0.5555 %
||T1||/||T2|| : 12.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678922 |
| 7 2 | 1 1 | 10 | | 0.678922 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003531 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005240 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004786 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003531 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004056 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005765 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005352 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007630 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003878 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004056 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007826 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005352 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003832 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007630 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003962 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005765 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005240 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003609 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004786 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003878 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004205 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004205 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003369 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010481 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003970 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005559 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003593 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003943 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003470 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003304 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005587 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005458 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004539 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004301 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003400 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003690 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003604 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009136 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004990 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004345 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009001 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003632 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005384 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004389 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003847 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006091 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004990 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009075 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003935 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003909 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003549 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003852 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005366 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010333 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003936 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003369 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005559 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003593 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010481 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003970 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003943 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009136 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003470 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003304 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005587 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005458 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004539 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004301 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003400 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003690 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003604 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004990 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004389 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006091 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003549 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003847 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003909 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010333 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003936 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003852 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004345 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009001 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003632 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005384 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004990 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009075 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003935 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005366 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004486 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006078 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003682 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006637 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004748 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004902 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003555 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003867 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003412 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003347 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005152 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008221 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003476 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006030 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004831 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005799 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004071 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003399 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012135 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005528 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005648 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006828 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007263 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003406 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006283 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004347 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007166 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005152 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008221 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003476 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006030 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004831 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007826 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006637 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003832 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004748 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003962 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004902 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003406 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004486 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006078 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003682 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012135 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006283 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003412 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005799 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004071 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007263 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003609 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003399 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005528 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005648 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006828 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004347 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007166 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003555 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003867 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.1570 % / 1.0235 %
||T1||/||T2|| : 9.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.682873 |
| 7 2 | 1 1 | 10 | | -0.682873 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037423 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021730
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514537 14.001260
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.716555576510402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3181 %
Double Excitation Contribution (+/-): 0.1264 % / 0.5555 %
||T1||/||T2|| : 12.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678922 |
| 7 2 | 1 1 | 10 | | 0.678922 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003531 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005240 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004786 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003531 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004056 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005765 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005352 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007630 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003878 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004056 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007826 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005352 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003832 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007630 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003962 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005765 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005240 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003609 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004786 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003878 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004205 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004205 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003369 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010481 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003970 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005559 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003593 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003943 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003470 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003304 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005587 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005458 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004539 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004301 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003400 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003690 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003604 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009136 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004990 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004345 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009001 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003632 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005384 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004389 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003847 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006091 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004990 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009075 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003935 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003909 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003549 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003852 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005366 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010333 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003936 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003369 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005559 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003593 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010481 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003970 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003943 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009136 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003470 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003304 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005587 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005458 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004539 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004301 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003400 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003690 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003604 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004990 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004389 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006091 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003549 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003847 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003909 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010333 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003936 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003852 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004345 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009001 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003632 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005384 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004990 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009075 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003935 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005366 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004486 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006078 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003682 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006637 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004748 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004902 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003555 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003867 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003412 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003347 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005152 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008221 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003476 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006030 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004831 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005799 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004071 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003399 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012135 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005528 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005648 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006828 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007263 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003406 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006283 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004347 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007166 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005152 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008221 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003476 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006030 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004831 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007826 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006637 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003832 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004748 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003962 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004902 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003406 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004486 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006078 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003682 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012135 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006283 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003412 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005799 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004071 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007263 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003609 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003399 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005528 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005648 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006828 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004347 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007166 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003555 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003867 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8404704454
Total MP2 energy: -109.2084485475
Total CC2 energy: -109.2112732149
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7089278 | 19.29091 | 155591.665 | 95.52 |
| ^1Ag | 2 | 0.7840468 | 21.33500 | 172078.372 | 96.95 |
| ^1Ag | 3 | 0.8162804 | 22.21212 | 179152.846 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6500287 | 17.68818 | 142664.813 | 98.94 |
| ^3Ag | 2 | 0.7318099 | 19.91356 | 160613.704 | 99.00 |
| ^3Ag | 3 | 0.8111877 | 22.07354 | 178035.122 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5782314 | 15.73448 | 126907.114 | 95.34 |
| ^1B3u | 2 | 0.7493038 | 20.38959 | 164453.178 | 95.91 |
| ^1B3u | 3 | 0.8038921 | 21.87502 | 176433.928 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4791082 | 13.03720 | 105152.091 | 98.97 |
| ^3B3u | 2 | 0.7289300 | 19.83520 | 159981.648 | 98.81 |
| ^3B3u | 3 | 0.7912326 | 21.53053 | 173655.479 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5782314 | 15.73448 | 126907.114 | 95.34 |
| ^1B2u | 2 | 0.7493038 | 20.38959 | 164453.178 | 95.91 |
| ^1B2u | 3 | 0.8038921 | 21.87502 | 176433.928 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4791082 | 13.03720 | 105152.091 | 98.97 |
| ^3B2u | 2 | 0.7289300 | 19.83520 | 159981.648 | 98.81 |
| ^3B2u | 3 | 0.7912326 | 21.53053 | 173655.479 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8612936 | 23.43699 | 189032.084 | 97.31 |
| ^1B1g | 2 | 0.8653145 | 23.54641 | 189914.579 | 97.45 |
| ^1B1g | 3 | 1.2184108 | 33.15464 | 267410.250 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8471295 | 23.05157 | 185923.442 | 99.26 |
| ^3B1g | 2 | 0.8664292 | 23.57674 | 190159.221 | 99.17 |
| ^3B1g | 3 | 1.2050058 | 32.78988 | 264468.196 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5733670 | 15.60211 | 125839.499 | 97.89 |
| ^1B1u | 2 | 0.6916387 | 18.82045 | 151797.138 | 96.87 |
| ^1B1u | 3 | 0.7293083 | 19.84549 | 160064.672 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4823182 | 13.12455 | 105856.619 | 99.53 |
| ^3B1u | 2 | 0.5225424 | 14.21910 | 114684.796 | 99.50 |
| ^3B1u | 3 | 0.6776667 | 18.44025 | 148730.638 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4750303 | 12.92623 | 104257.089 | 96.09 |
| ^1B2g | 2 | 0.8075230 | 21.97382 | 177230.819 | 95.65 |
| ^1B2g | 3 | 0.8605756 | 23.41745 | 188874.507 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4205053 | 11.44253 | 92290.247 | 99.05 |
| ^3B2g | 2 | 0.7959531 | 21.65898 | 174691.502 | 98.76 |
| ^3B2g | 3 | 0.8522509 | 23.19093 | 187047.458 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4750303 | 12.92623 | 104257.089 | 96.09 |
| ^1B3g | 2 | 0.8075230 | 21.97382 | 177230.819 | 95.65 |
| ^1B3g | 3 | 0.8605756 | 23.41745 | 188874.507 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4205053 | 11.44253 | 92290.247 | 99.05 |
| ^3B3g | 2 | 0.7959531 | 21.65898 | 174691.502 | 98.76 |
| ^3B3g | 3 | 0.8522509 | 23.19093 | 187047.458 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5585515 | 15.19896 | 122587.874 | 98.20 |
| ^1Au | 2 | 0.5733669 | 15.60211 | 125839.492 | 97.89 |
| ^1Au | 3 | 1.0939666 | 29.76835 | 240097.919 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5225429 | 14.21912 | 114684.920 | 99.50 |
| ^3Au | 2 | 0.5580406 | 15.18506 | 122475.763 | 99.34 |
| ^3Au | 3 | 1.0772408 | 29.31321 | 236427.032 | 98.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5023454179
2 ^1Ag -108.4272264543
3 ^1Ag -108.3949927773
1 ^3Ag -108.5612444912
2 ^3Ag -108.4794633266
3 ^3Ag -108.4000855055
1 ^1B3u -108.6330418501
2 ^1B3u -108.4619693963
3 ^1B3u -108.4073810804
1 ^3B3u -108.7321650306
2 ^3B3u -108.4823431852
3 ^3B3u -108.4200406261
1 ^1B2u -108.6330418501
2 ^1B2u -108.4619693963
3 ^1B2u -108.4073810804
1 ^3B2u -108.7321650306
2 ^3B2u -108.4823431852
3 ^3B2u -108.4200406261
1 ^1B1g -108.3499796601
2 ^1B1g -108.3459587177
3 ^1B1g -107.9928624526
1 ^3B1g -108.3641436739
2 ^3B1g -108.3448440463
3 ^3B1g -108.0062674375
1 ^1B1u -108.6379062645
2 ^1B1u -108.5196345563
3 ^1B1u -108.4819648990
1 ^3B1u -108.7289549656
2 ^3B1u -108.6887308299
3 ^3B1u -108.5336065611
1 ^1B2g -108.7362429587
2 ^1B2g -108.4037501785
3 ^1B2g -108.3506976306
1 ^3B2g -108.7907679059
2 ^3B2g -108.4153201576
3 ^3B2g -108.3590222787
1 ^1B3g -108.7362429587
2 ^1B3g -108.4037501785
3 ^1B3g -108.3506976306
1 ^3B3g -108.7907679059
2 ^3B3g -108.4153201576
3 ^3B3g -108.3590222787
1 ^1Au -108.6527217569
2 ^1Au -108.6379062981
3 ^1Au -108.1173065944
1 ^3Au -108.6887302657
2 ^3Au -108.6532325739
3 ^3Au -108.1340323830
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.2112732149
Total CCSD energy: -109.2177054637
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7100436 | 19.32127 | 155836.548 | 94.54 |
| ^1Ag | 2 | 0.7775092 | 21.15710 | 170643.536 | 95.20 |
| ^1Ag | 3 | 0.8262331 | 22.48295 | 181337.197 | 93.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6491922 | 17.66542 | 142481.225 | 98.80 |
| ^3Ag | 2 | 0.7297904 | 19.85861 | 160170.480 | 98.74 |
| ^3Ag | 3 | 0.8181917 | 22.26413 | 179572.326 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5707833 | 15.53180 | 125272.445 | 92.47 |
| ^1B3u | 2 | 0.7479975 | 20.35405 | 164166.482 | 94.73 |
| ^1B3u | 3 | 0.7969477 | 21.68605 | 174909.806 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4757028 | 12.94453 | 104404.695 | 98.67 |
| ^3B3u | 2 | 0.7272687 | 19.78999 | 159617.033 | 98.61 |
| ^3B3u | 3 | 0.7829172 | 21.30426 | 171830.453 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5707833 | 15.53180 | 125272.445 | 92.47 |
| ^1B2u | 2 | 0.7479975 | 20.35405 | 164166.482 | 94.73 |
| ^1B2u | 3 | 0.7969477 | 21.68605 | 174909.806 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4757028 | 12.94453 | 104404.695 | 98.67 |
| ^3B2u | 2 | 0.7272687 | 19.78999 | 159617.033 | 98.61 |
| ^3B2u | 3 | 0.7829172 | 21.30426 | 171830.453 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8509728 | 23.15615 | 186766.939 | 95.90 |
| ^1B1g | 2 | 0.8547434 | 23.25875 | 187594.490 | 96.06 |
| ^1B1g | 3 | 1.0105466 | 27.49837 | 221789.340 | 3.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8376364 | 22.79325 | 183839.936 | 98.93 |
| ^3B1g | 2 | 0.8557077 | 23.28499 | 187806.132 | 98.79 |
| ^3B1g | 3 | 0.9889621 | 26.91103 | 217052.085 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5644194 | 15.35863 | 123875.749 | 96.64 |
| ^1B1u | 2 | 0.6871956 | 18.69954 | 150822.001 | 95.54 |
| ^1B1u | 3 | 0.7333961 | 19.95672 | 160961.832 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4731817 | 12.87593 | 103851.385 | 99.42 |
| ^3B1u | 2 | 0.5157590 | 14.03452 | 113196.020 | 99.39 |
| ^3B1u | 3 | 0.6754095 | 18.37883 | 148235.244 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4727255 | 12.86352 | 103751.260 | 94.71 |
| ^1B2g | 2 | 0.8055022 | 21.91883 | 176787.295 | 93.99 |
| ^1B2g | 3 | 0.8542765 | 23.24605 | 187492.024 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4185065 | 11.38814 | 91851.553 | 98.87 |
| ^3B2g | 2 | 0.7922836 | 21.55913 | 173886.140 | 98.40 |
| ^3B2g | 3 | 0.8457189 | 23.01318 | 185613.832 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4727255 | 12.86352 | 103751.260 | 94.71 |
| ^1B3g | 2 | 0.8055022 | 21.91883 | 176787.295 | 93.99 |
| ^1B3g | 3 | 0.8542765 | 23.24605 | 187492.024 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4185065 | 11.38814 | 91851.553 | 98.87 |
| ^3B3g | 2 | 0.7922836 | 21.55913 | 173886.140 | 98.40 |
| ^3B3g | 3 | 0.8457189 | 23.01318 | 185613.832 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5527387 | 15.04079 | 121312.128 | 97.63 |
| ^1Au | 2 | 0.5644194 | 15.35863 | 123875.749 | 96.64 |
| ^1Au | 3 | 1.0813950 | 29.42625 | 237338.757 | 93.40 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5157595 | 14.03453 | 113196.120 | 99.39 |
| ^3Au | 2 | 0.5479163 | 14.90956 | 120253.722 | 99.01 |
| ^3Au | 3 | 1.0220799 | 27.81221 | 224320.611 | 8.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5076619008
2 ^1Ag -108.4401962962
3 ^1Ag -108.3914723925
1 ^3Ag -108.5685132276
2 ^3Ag -108.4879150507
3 ^3Ag -108.3995137371
1 ^1B3u -108.6469222013
2 ^1B3u -108.4697079291
3 ^1B3u -108.4207577435
1 ^3B3u -108.7420026679
2 ^3B3u -108.4904367424
3 ^3B3u -108.4347883047
1 ^1B2u -108.6469222013
2 ^1B2u -108.4697079291
3 ^1B2u -108.4207577435
1 ^3B2u -108.7420026679
2 ^3B2u -108.4904367424
3 ^3B2u -108.4347883047
1 ^1B1g -108.3667326694
2 ^1B1g -108.3629620685
3 ^1B1g -108.2071588664
1 ^3B1g -108.3800690765
2 ^3B1g -108.3619977536
3 ^3B1g -108.2287433858
1 ^1B1u -108.6532860182
2 ^1B1u -108.5305098554
3 ^1B1u -108.4843093891
1 ^3B1u -108.7445237334
2 ^3B1u -108.7019464423
3 ^3B1u -108.5422959911
1 ^1B2g -108.7449799373
2 ^1B2g -108.4122032721
3 ^1B2g -108.3634289389
1 ^3B2g -108.7991989894
2 ^3B2g -108.4254219064
3 ^3B2g -108.3719866101
1 ^1B3g -108.7449799373
2 ^1B3g -108.4122032721
3 ^1B3g -108.3634289389
1 ^3B3g -108.7991989894
2 ^3B3g -108.4254219064
3 ^3B3g -108.3719866101
1 ^1Au -108.6649667310
2 ^1Au -108.6532860184
3 ^1Au -108.1363105064
1 ^3Au -108.7019459857
2 ^3Au -108.6697891866
3 ^3Au -108.1956255483
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.2177054637
Total CC3 energy: -109.2310924161
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7069253 | 19.23642 | 155152.175 | 92.97 |
| ^1Ag | 2 | 0.7747050 | 21.08080 | 170028.094 | 94.17 |
| ^1Ag | 3 | 0.8227390 | 22.38787 | 180570.337 | 90.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6467193 | 17.59813 | 141938.486 | 98.50 |
| ^3Ag | 2 | 0.7281903 | 19.81507 | 159819.304 | 98.43 |
| ^3Ag | 3 | 0.8142086 | 22.15574 | 178698.123 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5681085 | 15.45902 | 124685.404 | 90.09 |
| ^1B3u | 2 | 0.7455951 | 20.28867 | 163639.205 | 93.24 |
| ^1B3u | 3 | 0.7907207 | 21.51661 | 173543.140 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4753766 | 12.93565 | 104333.100 | 98.35 |
| ^3B3u | 2 | 0.7255553 | 19.74336 | 159240.978 | 98.24 |
| ^3B3u | 3 | 0.7777554 | 21.16380 | 170697.588 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5681085 | 15.45902 | 124685.404 | 90.09 |
| ^1B2u | 2 | 0.7455951 | 20.28867 | 163639.205 | 93.24 |
| ^1B2u | 3 | 0.7907207 | 21.51661 | 173543.140 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4753766 | 12.93565 | 104333.100 | 98.35 |
| ^3B2u | 2 | 0.7255553 | 19.74336 | 159240.978 | 98.24 |
| ^3B2u | 3 | 0.7777554 | 21.16380 | 170697.588 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8454692 | 23.00639 | 185559.048 | 94.97 |
| ^1B1g | 2 | 0.8491725 | 23.10716 | 186371.829 | 95.08 |
| ^1B1g | 3 | 0.9080496 | 24.70929 | 199293.855 | 1.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8326643 | 22.65795 | 182748.681 | 98.65 |
| ^3B1g | 2 | 0.8502826 | 23.13737 | 186615.448 | 98.46 |
| ^3B1g | 3 | 0.8836352 | 24.04494 | 193935.516 | 0.17 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5605087 | 15.25222 | 123017.436 | 96.06 |
| ^1B1u | 2 | 0.6814606 | 18.54349 | 149563.312 | 94.70 |
| ^1B1u | 3 | 0.7293151 | 19.84567 | 160066.172 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4729375 | 12.86928 | 103797.780 | 99.35 |
| ^3B1u | 2 | 0.5145494 | 14.00160 | 112930.531 | 99.32 |
| ^3B1u | 3 | 0.6728171 | 18.30829 | 147666.293 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4712708 | 12.82393 | 103431.989 | 93.49 |
| ^1B2g | 2 | 0.8041634 | 21.88240 | 176493.457 | 92.13 |
| ^1B2g | 3 | 0.8474745 | 23.06095 | 185999.152 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4172542 | 11.35406 | 91576.709 | 98.64 |
| ^3B2g | 2 | 0.7912725 | 21.53162 | 173664.235 | 97.94 |
| ^3B2g | 3 | 0.8396778 | 22.84880 | 184287.975 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4712708 | 12.82393 | 103431.989 | 93.49 |
| ^1B3g | 2 | 0.8041634 | 21.88240 | 176493.457 | 92.13 |
| ^1B3g | 3 | 0.8474745 | 23.06095 | 185999.152 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4172542 | 11.35406 | 91576.709 | 98.64 |
| ^3B3g | 2 | 0.7912725 | 21.53162 | 173664.235 | 97.94 |
| ^3B3g | 3 | 0.8396778 | 22.84880 | 184287.975 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5500323 | 14.96714 | 120718.133 | 97.41 |
| ^1Au | 2 | 0.5605092 | 15.25223 | 123017.543 | 96.06 |
| ^1Au | 3 | 1.0724171 | 29.18195 | 235368.346 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5145368 | 14.00126 | 112927.782 | 99.32 |
| ^3Au | 2 | 0.5438398 | 14.79863 | 119359.041 | 98.82 |
| ^3Au | 3 | 0.9244703 | 25.15612 | 202897.786 | 4.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5241670830
2 ^1Ag -108.4563874112
3 ^1Ag -108.4083534184
1 ^3Ag -108.5843730808
2 ^3Ag -108.5029020820
3 ^3Ag -108.4168838496
1 ^1B3u -108.6629839112
2 ^1B3u -108.4854973303
3 ^1B3u -108.4403716805
1 ^3B3u -108.7557158314
2 ^3B3u -108.5055371260
3 ^3B3u -108.4533369723
1 ^1B2u -108.6629839112
2 ^1B2u -108.4854973303
3 ^1B2u -108.4403716805
1 ^3B2u -108.7557158314
2 ^3B2u -108.5055371260
3 ^3B2u -108.4533369723
1 ^1B1g -108.3856231747
2 ^1B1g -108.3819198731
3 ^1B1g -108.3230427900
1 ^3B1g -108.3984281520
2 ^3B1g -108.3808098617
3 ^3B1g -108.3474571813
1 ^1B1u -108.6705837285
2 ^1B1u -108.5496318194
3 ^1B1u -108.5017772672
1 ^3B1u -108.7581549257
2 ^3B1u -108.7165430530
3 ^3B1u -108.5582752757
1 ^1B2g -108.7598215948
2 ^1B2g -108.4269290500
3 ^1B2g -108.3836179145
1 ^3B2g -108.8138382239
2 ^3B2g -108.4398199329
3 ^3B2g -108.3914146106
1 ^1B3g -108.7598215948
2 ^1B3g -108.4269290500
3 ^1B3g -108.3836179145
1 ^3B3g -108.8138382239
2 ^3B3g -108.4398199329
3 ^3B3g -108.3914146106
1 ^1Au -108.6810601246
2 ^1Au -108.6705832433
3 ^1Au -108.1586753149
1 ^3Au -108.7165555765
2 ^3Au -108.6872526058
3 ^3Au -108.3066220716
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7727.195 2214.803
Date and time (Linux) : Wed Oct 9 09:09:42 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 8 minutes 48 seconds
Total wall time used in DALTON: 36 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 09:09:42 2019
Host name : nazare090.cluster
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