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BSE-PES/Data/diatomics/N2/TZ/n2_n2-14.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 08:32:04 2019
Host name : nazare014.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 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.70000000 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 0.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
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: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.842835 0.000000 1.000000 0.000000
IC 3.842835 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131512.03 MHz ( 4.386769 cm-1)
@ Nuclear repulsion energy : 35.000000000000 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.18 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
-15.872666 -1.439216 -0.347950
Huckel EHT eigenvalues for symmetry : 2
-0.730317
Huckel EHT eigenvalues for symmetry : 3
-0.730317
Huckel EHT eigenvalues for symmetry : 5
-15.739831 -0.777219 -0.100718
Huckel EHT eigenvalues for symmetry : 6
-0.287083
Huckel EHT eigenvalues for symmetry : 7
-0.287083
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:32:04 2019
Host name : nazare014.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 -107.292650980 4.96D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.972197
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.072933056 1.37D+00 -7.80D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933355
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.128683293 2.03D-01 -5.58D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950025
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.131902358 4.58D-02 -3.22D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950224
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.132107143 4.60D-03 -2.05D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950379
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.132109294 5.13D-04 -2.15D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950384
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.132109320 7.22D-05 -2.61D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950386
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.132109321 8.84D-06 -5.51D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950385
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.132109321 4.79D-07 -5.17D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.132109320578 4.79D-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 -15.59622354 -1.66770448 -0.65953984 0.43379378 0.50509390
1.05734383 1.50563507 1.99101873 3.51054268 3.99915451
4.27054562 4.94932411 5.98453280 8.72586475 11.65262820
12.10392724
2 B3u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047
4.45717581 5.29346106 6.29548590
3 B2u -0.83727155 0.45828786 1.57596061 2.35305624 3.83871047
4.45717581 5.29346106 6.29548590
4 B1g 1.05734383 3.99915451 4.94932411
5 B1u -15.53174865 -0.64300668 0.43222539 0.81490411 1.63368461
1.64528047 2.05979289 3.53736870 4.74530444 4.74992327
5.74156049 6.51838272 6.61583227 11.87551221 12.50838975
52.60499083
6 B2g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962
4.81861478 6.97980901 9.29059992
7 B3g 0.34667251 0.84930394 1.98172299 3.77970984 4.80248962
4.81861478 6.97980901 9.29059992
8 Au 1.64528047 4.74530444 6.51838272
E(LUMO) : 0.34667251 au (symmetry 6)
- E(HOMO) : -0.64300668 au (symmetry 5)
------------------------------------------
gap : 0.98967920 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.156 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.132109320578
@ Nuclear repulsion: 35.000000000000
@ Electronic energy: -143.132109320578
@ Final gradient norm: 0.000000478679
Date and time (Linux) : Wed Oct 9 08:32:04 2019
Host name : nazare014.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 0.7026 -0.0580 0.0193 -0.0881 0.0487 -0.0000 0.1118
2 N :s 0.0044 0.6902 0.1830 -0.0474 0.2278 -0.0000 0.8234
3 N :s 0.0034 -0.0498 0.0043 0.5308 0.3676 -0.0000 -1.2781
4 N :s -0.0043 -0.1880 0.2358 -2.0018 -0.2671 0.0000 1.1616
5 N :pz -0.0151 -0.6098 0.8213 0.2103 -0.2051 0.0000 -0.3359
6 N :pz 0.0099 0.2736 -0.2105 0.1041 -0.3512 -0.0000 0.5615
7 N :pz 0.0056 0.1937 -0.1458 0.0165 1.9837 -0.0000 -1.4980
8 N :dxx -0.0011 -0.0089 0.0089 0.0663 0.0142 -0.0012 -0.1232
9 N :dyy -0.0011 -0.0089 0.0089 0.0663 0.0142 0.0012 -0.1232
10 N :dzz 0.0016 0.0182 -0.0139 0.0629 0.0149 0.0000 -0.0363
11 N :dxx 0.0008 -0.0139 0.0005 0.3849 0.1734 -0.2761 -0.7991
12 N :dyy 0.0008 -0.0139 0.0005 0.3849 0.1734 0.2761 -0.7991
13 N :dzz -0.0003 -0.0280 0.0095 0.4914 -0.0892 0.0000 0.2637
14 N :fxxz 0.0002 -0.0084 0.0044 -0.0116 0.0258 0.0005 -0.0155
15 N :fyyz 0.0002 -0.0084 0.0044 -0.0116 0.0258 -0.0005 -0.0155
16 N :fzzz -0.0005 -0.0126 0.0083 -0.0146 0.0707 0.0000 -0.1363
Orbital 8 9 10 11 12 13
1 N :s -0.5603 0.0540 0.0000 0.3172 0.0000 1.2904
2 N :s -2.5487 0.4765 0.0000 1.1486 0.0000 3.9872
3 N :s 0.0363 1.1480 -0.0000 -1.7756 -0.0000 -1.8328
4 N :s -0.3081 -0.9062 0.0000 -0.1247 -0.0000 -0.3586
5 N :pz -1.0979 -1.9174 0.0000 0.1160 0.0000 0.6960
6 N :pz 1.4369 3.7741 -0.0000 1.3334 -0.0000 -4.8316
7 N :pz -0.4203 1.2786 -0.0000 -0.8976 -0.0000 -0.1073
8 N :dxx 0.0581 0.0810 0.2210 0.0225 0.3379 -0.2214
9 N :dyy 0.0581 0.0810 -0.2210 0.0225 -0.3379 -0.2214
10 N :dzz 0.1407 0.2200 0.0000 -0.1449 -0.0000 -0.6388
11 N :dxx 0.3663 0.5295 -0.1496 -0.3633 -0.1101 -0.7085
12 N :dyy 0.3663 0.5295 0.1496 -0.3633 0.1101 -0.7085
13 N :dzz 1.0831 -0.9122 -0.0000 0.4516 -0.0000 -0.0765
14 N :fxxz -0.1047 -0.0877 -0.2092 -0.0717 0.2423 0.6409
15 N :fyyz -0.1047 -0.0877 0.2092 -0.0717 -0.2423 0.6409
16 N :fzzz -0.2243 -0.1912 0.0000 -0.5562 0.0000 0.6081
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7395 -0.0787 -0.1839 -2.5757 -0.0000 0.5964 -0.2339
2 N :px -0.0864 -0.8740 0.9618 4.1924 0.0000 -1.2062 3.8971
3 N :px -0.1470 0.7829 -0.1842 0.2924 -0.0000 -0.0496 -0.3560
4 N :dxz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028
5 N :dxz -0.0309 0.0084 0.8883 -0.1102 0.0000 -0.6267 -0.0303
6 N :fxxx -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117
7 N :fxyy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117
8 N :fxzz 0.0064 0.0727 -0.0783 -0.4010 -0.0000 0.2393 -0.6332
Orbital 8
1 N :px -2.2165
2 N :px 2.3702
3 N :px 0.6225
4 N :dxz 0.1280
5 N :dxz -0.5527
6 N :fxxx -0.3680
7 N :fxyy -0.3680
8 N :fxzz 0.5123
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7395 -0.0787 -0.1839 -2.5757 0.0000 0.5964 -0.2339
2 N :py -0.0864 -0.8740 0.9618 4.1924 -0.0000 -1.2062 3.8971
3 N :py -0.1470 0.7829 -0.1842 0.2924 0.0000 -0.0496 -0.3560
4 N :dyz -0.0381 0.0309 -0.0162 0.0642 0.0000 0.7512 -0.0028
5 N :dyz -0.0309 0.0084 0.8883 -0.1102 -0.0000 -0.6267 -0.0303
6 N :fxxy -0.0008 0.0659 -0.0333 -0.2994 0.3737 0.0579 -0.6117
7 N :fyyy -0.0008 0.0659 -0.0333 -0.2994 -0.1246 0.0579 -0.6117
8 N :fyzz 0.0064 0.0727 -0.0783 -0.4010 0.0000 0.2393 -0.6332
Orbital 8
1 N :py -2.2165
2 N :py 2.3702
3 N :py 0.6225
4 N :dyz 0.1280
5 N :dyz -0.5527
6 N :fxxy -0.3680
7 N :fyyy -0.3680
8 N :fyzz 0.5123
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0024 -0.4420 0.6757
2 N :dxy 0.5522 0.2993 -0.2202
3 N :fxyz -0.0010 0.4184 0.4846
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7063 -0.0010 -0.0165 0.0948 0.0267 -0.0000 -0.2321
2 N :s -0.0044 0.5673 -0.3159 0.1633 -0.2709 0.0000 -1.3509
3 N :s 0.0088 -0.0080 -0.0344 -0.8792 0.0860 0.0000 1.9412
4 N :s -0.0074 -0.0039 -17.4469 38.4738 14.7061 0.0000 -25.3670
5 N :pz -0.0122 0.3963 -0.0898 -0.1749 -0.1317 0.0000 -0.5742
6 N :pz 0.0071 -0.0234 -0.0433 -1.3140 0.5421 -0.0000 0.1502
7 N :pz 0.0053 0.0146 5.8868 -9.8739 -4.3123 -0.0000 6.0165
8 N :dxx -0.0002 0.0018 -0.0139 -0.0957 0.0095 -0.0061 0.1989
9 N :dyy -0.0002 0.0018 -0.0139 -0.0957 0.0095 0.0061 0.1989
10 N :dzz 0.0017 -0.0007 0.0159 -0.0761 -0.0256 0.0000 0.2075
11 N :dxx 0.0014 0.0069 0.0795 -0.9761 -0.3709 0.6337 1.8303
12 N :dyy 0.0014 0.0069 0.0795 -0.9761 -0.3709 -0.6337 1.8303
13 N :dzz 0.0018 0.0002 -0.0982 -0.6345 0.5135 0.0000 1.4195
14 N :fxxz -0.0002 0.0017 0.0236 0.0199 -0.0791 -0.0531 0.0185
15 N :fyyz -0.0002 0.0017 0.0236 0.0199 -0.0791 0.0531 0.0185
16 N :fzzz -0.0005 0.0014 0.0278 0.0107 -0.0825 0.0000 -0.0023
Orbital 8 9 10 11 12
1 N :s 0.2265 0.0000 0.3329 -0.0247 -0.0000
2 N :s 1.3773 0.0000 0.5909 0.1696 -0.0000
3 N :s -0.9511 0.0000 -4.3655 -0.9140 -0.0000
4 N :s 13.0625 -0.0000 10.2119 -6.8841 0.0000
5 N :pz -2.0556 0.0000 -1.0076 0.2044 -0.0000
6 N :pz 3.1661 -0.0000 4.3937 1.3932 0.0000
7 N :pz -2.8526 0.0000 -1.5092 1.6948 -0.0000
8 N :dxx 0.0737 -0.2327 -0.4230 -0.0026 -0.4614
9 N :dyy 0.0737 0.2327 -0.4230 -0.0026 0.4614
10 N :dzz -0.5079 0.0000 -0.6002 -0.0001 -0.0000
11 N :dxx -0.9622 0.5059 -1.5518 0.3686 -0.2183
12 N :dyy -0.9622 -0.5059 -1.5518 0.3686 0.2183
13 N :dzz -0.3442 0.0000 -2.1499 -0.3115 -0.0000
14 N :fxxz -0.3402 -0.4181 -0.1636 -0.7002 0.6146
15 N :fyyz -0.3402 0.4181 -0.1636 -0.7002 -0.6146
16 N :fzzz -0.2260 0.0000 0.0547 0.1133 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4677 -0.5127 -0.6660 -3.1602 0.7953 -0.0000 -2.3661
2 N :px 0.0682 0.0866 -3.7554 8.5709 1.8947 0.0000 13.4492
3 N :px 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659
4 N :dxz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628
5 N :dxz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 -0.0000 -3.1488
6 N :fxxx 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743
7 N :fxyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743
8 N :fxzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001
Orbital 8
1 N :px 3.9764
2 N :px -5.4804
3 N :px -0.5135
4 N :dxz -1.7611
5 N :dxz -0.3600
6 N :fxxx 0.5599
7 N :fxyy 0.5599
8 N :fxzz 1.2663
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4677 -0.5127 -0.6660 -3.1602 0.7953 0.0000 -2.3661
2 N :py 0.0682 0.0866 -3.7554 8.5709 1.8947 -0.0000 13.4492
3 N :py 1.4934 2.2729 -1.5649 1.2999 0.7489 0.0000 0.5659
4 N :dyz 0.0093 -0.0505 0.1635 -0.3925 -0.0557 -0.0000 -0.9628
5 N :dyz -0.1953 -0.8213 3.1443 -2.7188 -1.9885 0.0000 -3.1488
6 N :fxxy 0.0107 0.0240 0.0484 -0.2735 -0.0387 0.5341 -1.0743
7 N :fyyy 0.0107 0.0240 0.0484 -0.2735 -0.0387 -0.1780 -1.0743
8 N :fyzz 0.0281 0.0945 -0.1875 0.0529 0.7584 0.0000 -0.3001
Orbital 8
1 N :py 3.9764
2 N :py -5.4804
3 N :py -0.5135
4 N :dyz -1.7611
5 N :dyz -0.3600
6 N :fxxy 0.5599
7 N :fyyy 0.5599
8 N :fyzz 1.2663
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0123 -0.4655 0.9229
2 N :dxy 1.2674 1.0118 0.4365
3 N :fxyz -0.1063 -0.8363 -1.2292
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:32:04 2019
Host name : nazare014.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 : -108.4805784574826362
Iter. 1: Coupled cluster CC2 energy : -108.4805595034762007
Iter. 2: Coupled cluster CC2 energy : -108.4819546464864146
Iter. 3: Coupled cluster CC2 energy : -108.4820504770949583
Iter. 4: Coupled cluster CC2 energy : -108.4820252084715975
Iter. 5: Coupled cluster CC2 energy : -108.4820250085352313
Iter. 6: Coupled cluster CC2 energy : -108.4820257682684144
Iter. 7: Coupled cluster CC2 energy : -108.4820257403631274
Iter. 8: Coupled cluster CC2 energy : -108.4820257148677740
Iter. 9: Coupled cluster CC2 energy : -108.4820257160228039
CC2 energy converged to within 0.10D-07 is -108.482025716023
Final 2-norm of the CC vector function: 1.30710211D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1321093206
Total MP2 energy: -108.4805784575
Total CC2 energy: -108.4820257160
+--------------------------------------------+
! 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. 68
Start vector guessed from diagonal
... selected element no. 27
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 0.7327483796 19.9390976863
2 0.7599246831 20.6786025234
3 0.8173717885 22.2418177787
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.749277336432044
@@ 1 2 -107.722101032888347
@@ 1 3 -107.664653927542190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0681 %
Double Excitation Contribution : 3.9319 %
||T1||/||T2|| : 4.9430
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 | | 0.851583 |
| 1 1 | 2 3 | 28 | | 0.238799 |
| 5 5 | 1 2 | 68 | | 0.417755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.045395 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.057524 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.047432 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.057524 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.047432 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0646 %
Double Excitation Contribution : 2.9354 %
||T1||/||T2|| : 5.7504
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 | | -0.473840 |
| 1 1 | 2 3 | 28 | | 0.224633 |
| 5 5 | 1 2 | 68 | | 0.799880 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.061716 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.040230 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.044192 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.034918 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.034918 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.046060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5960 %
Double Excitation Contribution : 4.4040 %
||T1||/||T2|| : 4.6590
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 | | 0.901031 |
| 5 5 | 1 2 | 68 | | -0.333955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.059407 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.042551 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.042551 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.061520 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.048764 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.061520 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.048764 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.045002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041971
--------------------------
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. 68
Start vector guessed from diagonal
... selected element no. 27
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 0.6543736519 17.8064128587
2 0.7182193327 19.5437422091
3 0.8070019197 21.9596392951
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.827652064124678
@@ 1 2 -107.763806383324521
@@ 1 3 -107.675023796325789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3819 %
Double Excitation Contribution (+/-): 0.2071 % / 0.4109 %
||T1||/||T2|| : 12.6806
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 | | 0.779962 |
| 1 1 | 2 3 | 28 | | -0.207473 |
| 5 5 | 1 2 | 68 | | -0.555164 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.015969 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.015969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8004 %
Double Excitation Contribution (+/-): 0.3471 % / 0.8525 %
||T1||/||T2|| : 9.0753
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 | | 0.575500 |
| 1 1 | 2 3 | 28 | | 0.468829 |
| 5 5 | 1 2 | 68 | | 0.653260 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.026269 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.023468 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.022378 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.022378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3289 %
Double Excitation Contribution (+/-): 0.5108 % / 1.1603 %
||T1||/||T2|| : 7.6709
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 | | 0.850120 |
| 5 5 | 1 2 | 68 | | -0.480659 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.030541 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.025900 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.025900 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.029999 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.029999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6271314416 17.0651146083
2 0.7343193117 19.9818449244
3 0.9073661052 24.6906877080
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.854894274393573
@@ 2 2 -107.747706404288124
@@ 2 3 -107.574659610813200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5766 %
Double Excitation Contribution : 3.4234 %
||T1||/||T2|| : 5.3114
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 | | 0.966429 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.072955 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.049494 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.056348 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047319 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.049424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3987 %
Double Excitation Contribution : 3.6013 %
||T1||/||T2|| : 5.1738
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 | | 0.976002 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.070628 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.053623 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045967 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.054327 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.046064 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.048282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9558 %
Double Excitation Contribution : 3.0442 %
||T1||/||T2|| : 5.6435
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 | | 0.977771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.039590 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.039472 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068017 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.052876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034895
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5333081791 14.5120537625
2 0.7169018586 19.5078919154
3 0.8935945238 24.3159439141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.948717536970918
@@ 2 2 -107.765123857415944
@@ 2 3 -107.588431192257204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2288 %
Double Excitation Contribution (+/-): 0.1958 % / 0.5753 %
||T1||/||T2|| : 11.3434
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 | | 0.958362 |
| 6 5 | 2 2 | 47 | | -0.255577 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020184 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.025173 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021749 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.021635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.2970 % / 0.7668 %
||T1||/||T2|| : 9.6435
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 | | 0.980623 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026903 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022389 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026873 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022705 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.023415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.3092 % / 0.7035 %
||T1||/||T2|| : 9.8870
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 | | 0.973685 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026508 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020579 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6271314416 17.0651146083
2 0.7343193117 19.9818449244
3 0.9073661052 24.6906877080
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.854894274393558
@@ 3 2 -107.747706404288138
@@ 3 3 -107.574659610813185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5766 %
Double Excitation Contribution : 3.4234 %
||T1||/||T2|| : 5.3114
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 | | 0.966429 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.056348 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047319 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.072955 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.049494 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.049424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3987 %
Double Excitation Contribution : 3.6013 %
||T1||/||T2|| : 5.1738
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 | | 0.976002 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.070628 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.054327 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.046064 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.053623 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045967 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.048282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9558 %
Double Excitation Contribution : 3.0442 %
||T1||/||T2|| : 5.6435
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 | | 0.977771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.039472 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.052876 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068017 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.039590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034895
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5333081791 14.5120537625
2 0.7169018586 19.5078919154
3 0.8935945238 24.3159439141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.948717536970904
@@ 3 2 -107.765123857415958
@@ 3 3 -107.588431192257204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2288 %
Double Excitation Contribution (+/-): 0.1958 % / 0.5753 %
||T1||/||T2|| : 11.3434
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 | | 0.958362 |
| 7 5 | 2 2 | 47 | | -0.255577 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.025173 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021749 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020184 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.021635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.2970 % / 0.7668 %
||T1||/||T2|| : 9.6435
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 | | 0.980623 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026873 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022705 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026903 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022389 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.023415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9874 %
Double Excitation Contribution (+/-): 0.3092 % / 0.7035 %
||T1||/||T2|| : 9.8870
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 | | 0.973685 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026017 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026508 |
| 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
*******************************************************************************
--------------------------
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 0.9265873893 25.2137254533
2 0.9304878928 25.3198635527
3 1.2359029973 33.6306313045
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.555438326761205
@@ 4 2 -107.551537823258755
@@ 4 3 -107.246122718771375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2506 %
Double Excitation Contribution : 2.7494 %
||T1||/||T2|| : 5.9474
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 | | 0.696113 |
| 3 2 | 1 1 | 10 | | 0.696113 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043860 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040716 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040716 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3493 %
Double Excitation Contribution : 2.6507 %
||T1||/||T2|| : 6.0602
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 | | 0.696508 |
| 3 2 | 1 1 | 10 | | -0.696508 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038206 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038206 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038206 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7272 %
Double Excitation Contribution : 3.2728 %
||T1||/||T2|| : 5.4365
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 | | 0.981169 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.042123 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.041887 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.051198 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.043956 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.044912 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.051198 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.043956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036182
*******************************************************************************
--------------------------
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 0.9125157098 24.8308155769
2 0.9318510675 25.3569574251
3 1.2180484626 33.1447847033
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.569510006225059
@@ 4 2 -107.550174648490184
@@ 4 3 -107.263977253381086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1932 %
Double Excitation Contribution (+/-): 0.2159 % / 0.5910 %
||T1||/||T2|| : 11.0878
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 | | 0.702185 |
| 3 2 | 1 1 | 10 | | 0.702185 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007091 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004799 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.003834 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.003718 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005257 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007994 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005081 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004969 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005272 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008001 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.003640 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006434 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.008986 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005540 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005257 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007994 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004969 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005081 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004799 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.003834 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007091 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.003718 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004319 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006393 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008699 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006393 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004319 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.008392 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.009737 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004332 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005272 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008001 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.008986 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.003640 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006434 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005540 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.008392 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.009737 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004332 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.009143 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.015239 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010440 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011275 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.003685 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005148 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006263 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007039 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017730 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004858 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011178 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014537 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006473 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008430 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005481 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005809 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | -0.004060 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003689 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004307 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006916 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004610 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006513 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016151 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.003676 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005276 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005580 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009310 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007090 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005809 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | -0.004060 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003689 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004307 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006916 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004610 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.009143 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.015239 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010440 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011275 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.003685 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005148 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006263 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007039 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016151 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007090 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017730 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011178 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014537 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006473 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008430 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005481 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.003676 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005276 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005580 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004858 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006513 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009310 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007890 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005188 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007890 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005188 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004099 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004099 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005349 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.004472 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.003621 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005652 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004495 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005349 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005652 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.004495 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004472 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.003621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.003593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1146 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6616 %
||T1||/||T2|| : 10.5801
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 | | 0.702813 |
| 3 2 | 1 1 | 10 | | -0.702813 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020888 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0917 %
Double Excitation Contribution (+/-): 0.2321 % / 0.6762 %
||T1||/||T2|| : 10.4447
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 | | 0.990499 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.025069 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021737 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.022187 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.025069 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019061
*******************************************************************************
--------------------------
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. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7112032159 19.3528239597
2 0.7360490963 20.0289147567
3 0.8157796457 22.1984933700
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.770822500103321
@@ 5 2 -107.745976619725454
@@ 5 3 -107.666246070315282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7153 %
Double Excitation Contribution : 3.2847 %
||T1||/||T2|| : 5.4263
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 | | 0.854089 |
| 5 1 | 1 3 | 29 | | -0.365957 |
| 6 2 | 1 1 | 43 | | -0.208575 |
| 7 3 | 1 1 | 51 | | -0.208575 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.037690 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | 0.037383 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.039869 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.039869 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | 0.037383 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.038174 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.079681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8903 %
Double Excitation Contribution : 4.1097 %
||T1||/||T2|| : 4.8304
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 | | 0.372905 |
| 1 5 | 2 2 | 73 | | 0.364707 |
| 5 1 | 1 3 | 29 | | 0.826156 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.051266 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.068703 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.047086 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | 3551 | -0.040796 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.047086 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | 4199 | -0.040796 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.046556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195847
Printed all double excitations greater than 0.040545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6956 %
Double Excitation Contribution : 4.3044 %
||T1||/||T2|| : 4.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.904508 |
| 5 1 | 1 3 | 29 | | -0.322671 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.063106 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.047774 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.063106 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.047774 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.068093 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.055403 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.045513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041494
*******************************************************************************
--------------------------
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. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6518369264 17.7373850460
2 0.6976504271 18.9840338161
3 0.7218862780 19.6435248655
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.830188789642037
@@ 5 2 -107.784375288919961
@@ 5 3 -107.760139438062296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4440 %
Double Excitation Contribution (+/-): 0.1556 % / 0.4004 %
||T1||/||T2|| : 13.3741
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 | | 0.718675 |
| 1 5 | 2 2 | 73 | | -0.221630 |
| 5 1 | 1 3 | 29 | | -0.548912 |
| 6 2 | 1 1 | 43 | | 0.202006 |
| 7 3 | 1 1 | 51 | | 0.202006 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003145 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003202 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003595 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.006636 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005388 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.006943 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.010920 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004507 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005913 |
| 5 1 1 1 | 8 4 1 3 | 8 30 | (+) 2444 | 0.003739 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004276 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006155 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004459 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.010920 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004507 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004335 |
| 1 1 5 1 | 1 1 1 2 | 59 14 | (-) 1151 | -0.002985 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | -0.003070 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003145 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.006970 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.007263 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004162 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.006872 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004395 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.004036 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003127 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004947 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004382 |
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | 0.003376 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.008364 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004287 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004994 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.010823 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012675 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003856 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.007706 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014210 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.003060 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003590 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004287 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004947 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004382 |
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | 0.003376 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004994 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.007706 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014210 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.003060 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003590 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.010823 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012675 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003127 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003856 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.008364 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.010668 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003080 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004083 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.009626 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007703 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003267 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003426 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005527 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007272 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006189 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004011 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006053 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.010668 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003080 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004083 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.003800 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.004237 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003562 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003372 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.006720 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.003718 |
| 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | 0.003049 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.010598 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.004111 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004110 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.004873 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003974 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.003413 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003450 |
| 2 1 5 2 | 5 7 1 1 | 46 28 | (+) 8335 | 0.003534 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.006968 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.003587 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.004248 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007026 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004380 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004291 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.004985 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003371 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003508 |
| 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | 0.003126 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.004985 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003562 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003372 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.006720 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.003718 |
| 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | 0.003049 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.010598 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.004111 |
| 5 1 3 3 | 13 7 1 1 | 40 31 | (+) 11409 | 0.003534 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004110 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.004873 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003974 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003413 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003450 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.006968 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.003587 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.004248 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.004985 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007026 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004380 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004291 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.004985 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003371 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003508 |
| 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | 0.003126 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004291 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.002983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4315 %
Double Excitation Contribution (+/-): 0.1762 % / 0.3923 %
||T1||/||T2|| : 13.2252
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 | | 0.253532 |
| 6 2 | 1 1 | 43 | | -0.630080 |
| 6 2 | 2 1 | 44 | | 0.207774 |
| 7 3 | 1 1 | 51 | | -0.630080 |
| 7 3 | 2 1 | 52 | | 0.207774 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010381 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005299 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.010358 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004707 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003355 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003321 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.003489 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004416 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003979 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004807 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003330 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.011100 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.007181 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008288 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003715 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005393 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004544 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003877 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012712 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005648 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006659 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003548 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.003489 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004416 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003979 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004807 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003330 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.010358 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004707 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006659 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.011100 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.007181 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.008288 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003715 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005393 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004544 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003877 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009519 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010381 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.003873 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003765 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003355 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007013 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005299 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012712 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005648 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003548 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003321 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003089 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.007666 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004000 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.007666 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004000 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.005645 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.003202 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004501 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004414 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003948 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003349 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005645 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.003335 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003202 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005467 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005890 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.005558 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.004451 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004244 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004883 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.004834 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003041 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.006511 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003757 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006368 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.006511 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003757 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.003239 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.007666 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004000 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.007666 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004000 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004501 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004414 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003948 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.005645 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003349 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005645 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.003202 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.003335 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003202 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.006511 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003757 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005467 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006368 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006511 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005890 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.005558 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.004451 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004244 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004883 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004834 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003041 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003757 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.003239 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.003979 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.003979 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009519 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007013 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.003873 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.003016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7771 %
Double Excitation Contribution (+/-): 0.3404 % / 0.8825 %
||T1||/||T2|| : 8.9874
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 | | 0.616485 |
| 1 5 | 2 2 | 73 | | 0.435984 |
| 5 1 | 1 3 | 29 | | 0.640825 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.023770 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.023138 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.023138 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022117
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5879874436 15.9999522389
2 0.7322877846 19.9265642588
3 0.9572385666 26.0477864159
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.894038272405567
@@ 6 2 -107.749737931431369
@@ 6 3 -107.524787149439092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5347 %
Double Excitation Contribution : 3.4653 %
||T1||/||T2|| : 5.2780
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 | | 0.956263 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.069914 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.052774 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048017 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.045179 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.048663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6805 %
Double Excitation Contribution : 3.3195 %
||T1||/||T2|| : 5.3967
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 | | 0.976077 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.045472 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.045957 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.054407 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.054659 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.062512 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.052352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4763 %
Double Excitation Contribution : 3.5237 %
||T1||/||T2|| : 5.2325
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 | | 0.974580 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063009 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055520 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.069220 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.041561 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.056935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037543
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5342427364 14.5374843611
2 0.7250233038 19.7288876820
3 0.9472667825 25.7764403683
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.947782979639328
@@ 6 2 -107.757002412181521
@@ 6 3 -107.534758933511000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.2282 % / 0.6120 %
||T1||/||T2|| : 10.8632
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 | | 0.957289 |
| 6 1 | 2 3 | 18 | | -0.257734 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.025283 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.020076 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021762 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.021672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0439 %
Double Excitation Contribution (+/-): 0.2444 % / 0.7117 %
||T1||/||T2|| : 10.1780
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 | | 0.986342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022657 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022847 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.019581 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026967 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.027022 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.026418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8454 %
Double Excitation Contribution (+/-): 0.3425 % / 0.8121 %
||T1||/||T2|| : 9.2526
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 | | 0.971766 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.032098 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027403 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.026135 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028134 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021490
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5879874436 15.9999522389
2 0.7322877846 19.9265642588
3 0.9572385666 26.0477864159
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.894038272405552
@@ 7 2 -107.749737931431397
@@ 7 3 -107.524787149439078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5347 %
Double Excitation Contribution : 3.4653 %
||T1||/||T2|| : 5.2780
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 | | 0.956263 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.052774 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.069914 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.045179 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048017 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.048663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6805 %
Double Excitation Contribution : 3.3195 %
||T1||/||T2|| : 5.3967
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 | | 0.976077 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.045957 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.045472 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.054659 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.054407 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.062512 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.052352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4763 %
Double Excitation Contribution : 3.5237 %
||T1||/||T2|| : 5.2325
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 | | 0.974580 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.041561 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.056935 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055520 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063009 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.069220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037543
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5342427364 14.5374843611
2 0.7250233038 19.7288876820
3 0.9472667825 25.7764403683
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.947782979639314
@@ 7 2 -107.757002412181535
@@ 7 3 -107.534758933511014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.2282 % / 0.6120 %
||T1||/||T2|| : 10.8632
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 | | 0.957289 |
| 7 1 | 2 3 | 18 | | -0.257734 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.025283 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021762 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.020076 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.021672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0439 %
Double Excitation Contribution (+/-): 0.2444 % / 0.7117 %
||T1||/||T2|| : 10.1780
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 | | 0.986342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022847 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022657 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.027022 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.019581 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026967 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.026418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8454 %
Double Excitation Contribution (+/-): 0.3425 % / 0.8121 %
||T1||/||T2|| : 9.2526
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 | | 0.971766 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028134 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025766 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027403 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.032098 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.026135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021490
*******************************************************************************
--------------------------
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 0.7584193354 20.6376399277
2 0.7665184049 20.8580268194
3 1.2357692302 33.6269913171
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.723606380626322
@@ 8 2 -107.715507311133763
@@ 8 3 -107.246256485848235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9590 %
Double Excitation Contribution : 2.0410 %
||T1||/||T2|| : 6.9278
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 | | -0.674960 |
| 7 2 | 1 1 | 10 | | 0.674970 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030098 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.030097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6632 %
Double Excitation Contribution : 2.3368 %
||T1||/||T2|| : 6.4648
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 | | 0.678532 |
| 7 2 | 1 1 | 10 | | 0.678532 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.032163 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.032163 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030920 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.030920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8572 %
Double Excitation Contribution : 3.1428 %
||T1||/||T2|| : 5.5514
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 | | 0.830453 |
| 6 3 | 2 1 | 19 | | 0.359145 |
| 7 2 | 2 1 | 11 | | 0.359121 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.043922 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.036736 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.043923 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.036736 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.041109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035456
*******************************************************************************
--------------------------
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 0.7268022666 19.7772957205
2 0.7585146645 20.6402339641
3 1.2082920623 32.8792995458
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.755223449445865
@@ 8 2 -107.723511051540584
@@ 8 3 -107.273733653696581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4198 %
Double Excitation Contribution (+/-): 0.1574 % / 0.4227 %
||T1||/||T2|| : 13.0907
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 | | 0.670358 |
| 6 3 | 2 1 | 19 | | -0.209745 |
| 7 2 | 1 1 | 10 | | 0.670359 |
| 7 2 | 2 1 | 11 | | -0.209746 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004655 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004291 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004038 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005107 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003881 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004291 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009912 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005107 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005912 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004038 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004112 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004655 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003881 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003486 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003486 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008049 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004288 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005710 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004024 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003498 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004827 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005329 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004238 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003163 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005716 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007623 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.003721 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003094 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003225 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004136 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003142 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005476 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.005258 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003086 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003693 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006629 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003131 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | 0.003101 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005710 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004024 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008049 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004288 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005716 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003498 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004828 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005329 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004238 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003163 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003094 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004136 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003085 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003225 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006629 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003131 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007623 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.003721 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003142 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005476 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005257 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003693 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | 0.003101 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004037 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004194 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005116 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.003654 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.011607 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003859 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005038 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003351 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.006460 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.006926 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007039 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009385 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003776 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004193 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005702 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004422 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004915 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004771 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003293 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014135 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008809 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004053 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005374 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004034 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004457 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004411 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.003174 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004937 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004555 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.003412 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004081 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005678 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.006460 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.006926 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007039 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009385 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003776 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004193 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005702 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004422 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004915 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009912 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.011607 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003859 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005912 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005038 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003351 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004410 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | -0.003174 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004037 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004194 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005116 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003654 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014135 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004937 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004555 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004771 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003293 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004457 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004112 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008809 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004053 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005373 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004034 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.003412 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004081 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.003047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2520 %
Double Excitation Contribution (+/-): 0.1924 % / 0.5557 %
||T1||/||T2|| : 11.5188
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 | | 0.679287 |
| 7 2 | 1 1 | 10 | | -0.679280 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004895 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004245 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004276 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.003879 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.005513 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005500 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004131 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.004258 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004245 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004276 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.003879 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.010216 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.005500 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.006513 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005514 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004131 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.003912 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004814 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004895 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004258 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003522 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003522 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.005983 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004153 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005983 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004153 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.015906 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006700 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006567 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010112 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010303 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004622 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006760 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.004622 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004382 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004366 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.007959 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.003700 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.005876 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.005528 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005381 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004354 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005876 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003907 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005983 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.004153 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.005983 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.004153 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.015905 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.006700 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006568 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010303 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.006760 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004382 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004366 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | 0.004354 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.005876 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005876 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007959 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.003699 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005528 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005381 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003907 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004245 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004276 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005360 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.003834 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.012592 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005097 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.005393 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.006901 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.007550 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007376 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.009953 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003879 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.004301 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.005902 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.004649 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.005219 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005139 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.014898 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.009446 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004413 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005549 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004131 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.005549 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004653 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.005110 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.004784 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.003673 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004402 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005983 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.006902 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.007550 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007376 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009953 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003879 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004301 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005902 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004649 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005219 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010216 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012592 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005097 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006513 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005393 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004653 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004245 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004276 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005360 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003834 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014898 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005110 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004784 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005139 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.003912 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005549 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004814 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009447 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004413 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005549 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004131 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.003673 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004402 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.003460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0388 %
Double Excitation Contribution (+/-): 0.2465 % / 0.7147 %
||T1||/||T2|| : 10.1507
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 | | -0.713647 |
| 6 3 | 2 1 | 19 | | 0.455722 |
| 7 2 | 2 1 | 11 | | 0.455754 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.007556 |
| 5 3 1 2 | 6 2 3 1 | 34 11 | (+) 874 | -0.004295 |
| 5 3 1 2 | 9 2 3 1 | 37 11 | (-) 877 | -0.006383 |
| 5 3 1 2 | 11 3 1 1 | 11 12 | (-) 935 | 0.005199 |
| 5 3 1 2 | 9 3 3 1 | 37 12 | (+) 961 | 0.004793 |
| 5 3 1 2 | 12 3 3 1 | 40 12 | (-) 964 | 0.004855 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005504 |
| 5 3 1 2 | 14 7 1 1 | 14 16 | (+) 1274 | -0.004691 |
| 5 3 1 2 | 14 7 1 1 | 14 16 | (-) 1274 | -0.005641 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.005483 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (+) 1225 | -0.013907 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.018357 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.004691 |
| 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.006755 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.006214 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | 0.004669 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | 0.006484 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | 0.010507 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | 0.015141 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.004773 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | -0.005483 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (+) 1457 | -0.013907 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | -0.018357 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005512 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.006216 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.004689 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004669 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.006485 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | 0.010507 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | 0.015142 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.010843 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005504 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.004075 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.004773 |
| 1 2 5 3 | 7 2 2 1 | 78 18 | (+) 1506 | -0.004691 |
| 1 2 5 3 | 7 2 2 1 | 78 18 | (-) 1506 | -0.005642 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | -0.014417 |
| 7 8 3 5 | 3 3 1 1 | 53 26 | (-) 2153 | -0.005642 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004168 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.004276 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.005617 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004313 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.009606 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.003985 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.003985 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.007283 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007017 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.004382 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005085 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.007249 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005271 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004390 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.004168 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.004277 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007017 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.005611 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004314 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.009606 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.007284 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.004383 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.004256 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005091 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.007248 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005269 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004391 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012608 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004101 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.005193 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.006177 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007667 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.012403 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006470 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009424 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004184 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004921 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.009572 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.006905 |
| 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004201 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012006 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011922 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.006963 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007545 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004505 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.006065 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005080 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007671 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.012407 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006470 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009424 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004184 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004921 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005508 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012601 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004100 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.011999 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.006903 |
| 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004200 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.010844 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007547 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.004074 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.009574 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011929 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.006960 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004505 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.006064 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005079 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.005193 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.006177 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (+) 10561 | 0.004505 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | 0.012576 |
| 8 5 1 5 | 1 8 2 2 | 4 75 | (-) 10564 | 0.006243 |
| 7 5 2 5 | 5 8 1 2 | 14 75 | (-) 10574 | -0.004344 |
| 7 5 2 5 | 6 8 1 2 | 15 75 | (-) 10575 | 0.005270 |
| 7 5 2 5 | 7 8 1 2 | 16 75 | (-) 10576 | -0.004338 |
| 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005626 |
| 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.006828 |
| 7 5 2 5 | 4 9 1 2 | 13 76 | (-) 10604 | 0.004493 |
| 7 5 2 5 | 6 9 1 2 | 15 76 | (-) 10606 | -0.004403 |
| 6 5 3 5 | 4 8 1 2 | 21 75 | (-) 10581 | -0.004344 |
| 6 5 3 5 | 5 8 1 2 | 22 75 | (-) 10582 | 0.005270 |
| 6 5 3 5 | 6 8 1 2 | 23 75 | (-) 10583 | -0.004338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.003922
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 : -108.4820257160228039
Iter. 1: Coupled cluster CCSD energy : -108.4886172122198076
Iter. 2: Coupled cluster CCSD energy : -108.4930270837864299
Iter. 3: Coupled cluster CCSD energy : -108.4929425742751050
Iter. 4: Coupled cluster CCSD energy : -108.4929707178661005
Iter. 5: Coupled cluster CCSD energy : -108.4929765021289114
Iter. 6: Coupled cluster CCSD energy : -108.4929770188936970
Iter. 7: Coupled cluster CCSD energy : -108.4929771969925127
Iter. 8: Coupled cluster CCSD energy : -108.4929771804066405
Iter. 9: Coupled cluster CCSD energy : -108.4929771739142694
CCSD energy converged to within 0.10D-07 is -108.492977173914
Final 2-norm of the CC vector function: 2.95227661D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4820257160
Total CCSD energy: -108.4929771739
+--------------------------------------------+
! 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 0.7330698474 19.9478452705
2 0.7556997796 20.5636370506
3 0.8203157005 22.3219257007
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.759907326509648
@@ 1 2 -107.737277394296783
@@ 1 3 -107.672661473379037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2548 %
Double Excitation Contribution : 4.7452 %
||T1||/||T2|| : 4.4804
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 | | 0.855568 |
| 1 1 | 2 3 | 28 | | 0.262653 |
| 5 5 | 1 2 | 68 | | 0.384830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.049622 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.060327 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.051497 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.060327 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.051497 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.045345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195197
Printed all double excitations greater than 0.043567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8956 %
Double Excitation Contribution : 4.1044 %
||T1||/||T2|| : 4.8336
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 | | -0.455906 |
| 1 1 | 2 3 | 28 | | 0.259423 |
| 5 5 | 1 2 | 68 | | 0.787432 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.075408 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.047969 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.050249 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.051944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8770 %
Double Excitation Contribution : 5.1230 %
||T1||/||T2|| : 4.3035
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 | | 0.877761 |
| 5 5 | 1 2 | 68 | | -0.379005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.066975 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063517 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.051853 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063517 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.051853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
--------------------------
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 0.6522918211 17.7497633607
2 0.7177862319 19.5319569366
3 0.8117803902 22.0896680922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.840685352823982
@@ 1 2 -107.775190942021879
@@ 1 3 -107.681196783702063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.2248 % / 0.5635 %
||T1||/||T2|| : 11.2185
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 | | 0.776420 |
| 1 1 | 2 3 | 28 | | -0.209128 |
| 5 5 | 1 2 | 68 | | -0.557957 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.018137 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.018137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6420 %
Double Excitation Contribution (+/-): 0.2880 % / 1.0700 %
||T1||/||T2|| : 8.5227
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 | | 0.575385 |
| 1 1 | 2 3 | 28 | | 0.497599 |
| 5 5 | 1 2 | 68 | | 0.630113 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.030522 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.024361 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.024361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2678 %
Double Excitation Contribution (+/-): 0.3867 % / 1.3454 %
||T1||/||T2|| : 7.5320
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 | | 0.830554 |
| 5 5 | 1 2 | 68 | | -0.506385 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.037572 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.030696 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.030696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026322
*******************************************************************************
--------------------------
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 0.6231908560 16.9578858186
2 0.7314905568 19.9048705875
3 0.9028270199 24.5671729134
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.869786317920187
@@ 2 2 -107.761486617097646
@@ 2 3 -107.590150154021657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1037 %
Double Excitation Contribution : 4.8963 %
||T1||/||T2|| : 4.4072
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 | | 0.958387 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044483 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.095750 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.059518 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.063283 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051728 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.052733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3941 %
Double Excitation Contribution : 4.6059 %
||T1||/||T2|| : 4.5510
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 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.044712 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.082708 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058117 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050762 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.059606 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0275 %
Double Excitation Contribution : 3.9725 %
||T1||/||T2|| : 4.9166
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 | | 0.973521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.044807 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.045750 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.067042 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049232 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045625 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.042668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
*******************************************************************************
--------------------------
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 0.5312625248 14.4563886798
2 0.7138310599 19.4243312324
3 0.8885809907 24.1795187398
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.961714649072661
@@ 2 2 -107.779146113998223
@@ 2 3 -107.604396183208493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0214 %
Double Excitation Contribution (+/-): 0.1715 % / 0.8072 %
||T1||/||T2|| : 10.0590
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 | | 0.956227 |
| 6 5 | 2 2 | 47 | | -0.258033 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022122 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.030699 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025448 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.026188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7107 %
Double Excitation Contribution (+/-): 0.2678 % / 1.0215 %
||T1||/||T2|| : 8.7500
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 | | 0.979370 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024555 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030214 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025025 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.029785 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025260 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.025442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7649 %
Double Excitation Contribution (+/-): 0.2907 % / 0.9444 %
||T1||/||T2|| : 8.9423
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 | | 0.974362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | 0.022858 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025464 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024999 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022227
*******************************************************************************
--------------------------
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 0.6231908560 16.9578858186
2 0.7314905568 19.9048705875
3 0.9028270199 24.5671729134
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.869786317920173
@@ 3 2 -107.761486617097688
@@ 3 3 -107.590150154021686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1037 %
Double Excitation Contribution : 4.8963 %
||T1||/||T2|| : 4.4072
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 | | 0.958387 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044483 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.063283 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051728 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.095750 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.059518 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.052733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195042
Printed all double excitations greater than 0.044255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3941 %
Double Excitation Contribution : 4.6059 %
||T1||/||T2|| : 4.5510
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 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.044712 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.082708 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.059606 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050906 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058117 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0275 %
Double Excitation Contribution : 3.9725 %
||T1||/||T2|| : 4.9166
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 | | 0.973521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.045750 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049232 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.067042 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.044807 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045625 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.042668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
*******************************************************************************
--------------------------
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 0.5312625248 14.4563886798
2 0.7138310599 19.4243312324
3 0.8885809907 24.1795187398
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.961714649072661
@@ 3 2 -107.779146113998252
@@ 3 3 -107.604396183208507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0214 %
Double Excitation Contribution (+/-): 0.1715 % / 0.8072 %
||T1||/||T2|| : 10.0590
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 | | 0.956227 |
| 7 5 | 2 2 | 47 | | -0.258033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.030699 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025448 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022122 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.026188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7107 %
Double Excitation Contribution (+/-): 0.2678 % / 1.0215 %
||T1||/||T2|| : 8.7500
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 | | 0.979370 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024555 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.029785 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025260 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030214 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025025 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.025442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7649 %
Double Excitation Contribution (+/-): 0.2907 % / 0.9444 %
||T1||/||T2|| : 8.9423
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 | | 0.974362 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024999 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025464 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | 0.022858 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022227
*******************************************************************************
--------------------------
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 0.9198721774 25.0309952437
2 0.9229172773 25.1138566279
3 1.1736827032 31.9375309763
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.573104996498614
@@ 4 2 -107.570059896567997
@@ 4 3 -107.319294470753803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2643 %
Double Excitation Contribution : 3.7357 %
||T1||/||T2|| : 5.0763
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 | | 0.692531 |
| 3 2 | 1 1 | 10 | | 0.692531 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044529 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041591 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041591 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2390 %
Double Excitation Contribution : 3.7610 %
||T1||/||T2|| : 5.0585
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 | | 0.692464 |
| 3 2 | 1 1 | 10 | | -0.692464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.010760 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.010760 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016966 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015438 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.012526 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.011365 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.016966 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.011365 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.012526 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.020042 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.017550 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.031836 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.020874 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.016966 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.012526 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.011365 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015438 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016966 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.012526 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.011365 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.013526 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.013526 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.013526 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.013526 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.026926 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011185 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.020042 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.031836 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.017550 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.020874 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.026926 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011185 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010817 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.035081 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.023998 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010817 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | 3568 | 0.009493 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.015578 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010817 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038197 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.010578 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.034484 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.018237 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.013794 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010470 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.008854 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010470 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | 3555 | -0.007994 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | 0.011051 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038197 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009796 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.011799 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010470 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.013553 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.008854 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010470 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | 4122 | 0.007994 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.035081 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.023998 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010817 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | 4135 | -0.009493 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.015578 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038197 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.013553 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038197 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.034484 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.018237 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.013794 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.009796 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.011799 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.010578 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | -0.011051 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.009796 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.009796 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.008088 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.009486 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.009068 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009257 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.030226 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.021398 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.008088 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.009486 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.008057 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010598 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008057 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.009068 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009257 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.030226 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.021398 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010598 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008057 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.008057 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013960 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013960 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.008281 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.011084 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.011882 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.008073 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.013200 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.011882 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.008073 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.008281 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.013200 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.011882 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.011084 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.011882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.007757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4365 %
Double Excitation Contribution : 78.5635 %
||T1||/||T2|| : 0.5224
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 | | -0.459033 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.553383 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.577706 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.187721 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.187721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.092599
Printed all double excitations greater than 0.177272
*******************************************************************************
--------------------------
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 0.9057945587 24.6479237510
2 0.9244274667 25.1549509715
3 1.2109465382 32.9515315082
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.587182615254704
@@ 4 2 -107.568549707180580
@@ 4 3 -107.282030635730479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9336 %
Double Excitation Contribution (+/-): 0.2171 % / 0.8493 %
||T1||/||T2|| : 9.6320
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 | | 0.701267 |
| 3 2 | 1 1 | 10 | | 0.701267 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005104 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005104 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006970 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.005268 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004563 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004454 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004876 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008637 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005698 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006295 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005184 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009410 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004219 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008528 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014418 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009780 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004876 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008637 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006295 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005698 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005268 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004563 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006970 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004454 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006854 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.007992 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006854 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.009879 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.013604 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005232 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005275 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005184 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009410 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014418 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004219 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008528 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009780 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009879 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.013604 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005275 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005232 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010054 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.018410 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010540 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012160 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005495 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.004758 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006316 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008003 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017583 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005796 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012253 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017694 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006495 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009530 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006903 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004795 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004466 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005392 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006186 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005954 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016022 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.004914 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005106 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006109 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007743 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006679 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004795 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004466 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005392 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006186 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.010054 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.018410 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010540 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012160 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005495 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004758 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006316 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008003 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016022 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006679 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017583 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012253 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017694 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006495 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009530 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006903 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.004914 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005106 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006109 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005796 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005954 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007743 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.004537 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004843 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004509 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004501 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014716 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010369 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.004537 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.004843 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004228 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004509 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004501 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.014716 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010369 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004228 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006736 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006736 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005395 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004621 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.004811 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004484 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004286 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007079 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006069 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004484 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004286 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004621 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005395 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007079 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006069 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.004131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8341 %
Double Excitation Contribution (+/-): 0.2247 % / 0.9413 %
||T1||/||T2|| : 9.2069
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 | | 0.701761 |
| 3 2 | 1 1 | 10 | | -0.701761 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008096 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.004751 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005432 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005432 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007217 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005506 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004793 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.004595 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007217 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.004595 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.005898 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010322 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.004330 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008899 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015622 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.010430 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007217 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004595 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005506 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004793 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007217 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004595 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.006138 |
| 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | 0.004441 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005103 |
| 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | -0.004441 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.010816 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.014366 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005605 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005333 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005898 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010322 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015622 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004330 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008899 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010430 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010816 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.014366 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005333 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005605 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005536 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.009730 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.018523 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010249 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012034 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005536 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.004824 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006227 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007923 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005536 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020657 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005891 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.011987 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.017683 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006360 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009499 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006993 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005339 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005174 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004559 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005339 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006291 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006089 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017560 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.004990 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005036 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006036 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005339 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008838 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006488 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005174 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004559 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005339 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006291 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.009730 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.018523 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010249 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012034 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005536 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004824 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006227 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007923 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017560 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006488 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020657 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011987 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017683 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006360 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009499 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006993 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.004990 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005036 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006036 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005891 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006089 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008838 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.004990 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.004990 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.004560 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004980 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004338 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014669 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010603 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.004560 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.004980 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004322 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004338 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.014669 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.010603 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004322 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006957 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006957 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006275 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004493 |
| 7 5 2 1 | 6 4 1 3 | 15 32 | (-) 9159 | 0.004347 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.004497 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.007734 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.007858 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004497 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006275 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007734 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007858 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004493 |
| 4 7 5 3 | 3 3 1 1 | 28 53 | (-) 9823 | -0.004347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.004319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7032 %
Double Excitation Contribution (+/-): 0.2212 % / 1.0757 %
||T1||/||T2|| : 8.7242
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 | | 0.988475 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030983 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.025395 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.025586 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030983 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.025395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022776
*******************************************************************************
--------------------------
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 0.7074522750 19.2507556660
2 0.7358588024 20.0237365973
3 0.8188707219 22.2826058321
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.785524898887985
@@ 5 2 -107.757118371481113
@@ 5 3 -107.674106452006214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4376 %
Double Excitation Contribution : 4.5624 %
||T1||/||T2|| : 4.5737
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 | | 0.832534 |
| 5 1 | 1 3 | 29 | | -0.391795 |
| 6 2 | 1 1 | 43 | | -0.210305 |
| 7 3 | 1 1 | 51 | | -0.210305 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.047320 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.049911 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.089235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9152 %
Double Excitation Contribution : 5.0848 %
||T1||/||T2|| : 4.3204
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 | | 0.392186 |
| 1 5 | 2 2 | 73 | | 0.409246 |
| 5 1 | 1 3 | 29 | | 0.789575 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.058605 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.073605 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.045961 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.045961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7793 %
Double Excitation Contribution : 5.2207 %
||T1||/||T2|| : 4.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.877347 |
| 5 1 | 1 3 | 29 | | -0.367560 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.063908 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.050370 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.063908 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.050370 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.080962 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053853 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.050761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194709
Printed all double excitations greater than 0.045698
*******************************************************************************
--------------------------
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 0.6491749035 17.6649477191
2 0.6926875956 18.8489883020
3 0.7211730026 19.6241156565
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.843802270394789
@@ 5 2 -107.800289578290290
@@ 5 3 -107.771804171281772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2928 %
Double Excitation Contribution (+/-): 0.1434 % / 0.5638 %
||T1||/||T2|| : 11.8494
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 | | 0.713674 |
| 1 5 | 2 2 | 73 | | -0.218591 |
| 5 1 | 1 3 | 29 | | -0.543709 |
| 6 2 | 1 1 | 43 | | 0.214128 |
| 7 3 | 1 1 | 51 | | 0.214128 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003366 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.009129 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005140 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.007930 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.011572 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004490 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005138 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004763 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006116 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004350 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.011572 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004490 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004600 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009039 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.008370 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.003967 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007961 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004081 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005592 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003505 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.009536 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004963 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005980 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009882 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.014554 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003876 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006504 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016257 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003836 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004963 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005592 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003505 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005980 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006504 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016257 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003836 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009882 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.014554 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003876 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.009536 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012680 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004632 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004429 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.003398 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.010306 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008340 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004276 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003688 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005970 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007613 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.003911 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005718 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004598 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.006264 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003395 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006685 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012680 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004632 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004429 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.003997 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006072 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003831 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003831 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004771 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004249 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003559 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.011510 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007394 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.010616 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003746 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003561 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007907 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003561 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005997 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003448 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.009743 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005298 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003614 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005808 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007708 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005076 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004466 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005575 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004653 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003379 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005575 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004771 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004249 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003559 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.011510 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007394 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.010616 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003746 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003561 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.007907 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003561 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005997 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003448 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.009743 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005298 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003614 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005808 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005575 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007708 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005076 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004466 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005575 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004653 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003379 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004466 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2885 %
Double Excitation Contribution (+/-): 0.1703 % / 0.5412 %
||T1||/||T2|| : 11.8129
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 | | 0.264092 |
| 5 1 | 1 3 | 29 | | -0.217145 |
| 6 2 | 1 1 | 43 | | -0.622371 |
| 6 2 | 2 1 | 44 | | 0.208326 |
| 7 3 | 1 1 | 51 | | -0.622371 |
| 7 3 | 2 1 | 52 | | 0.208326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.003894 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004265 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003382 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009456 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004509 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.011775 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005646 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003793 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003467 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004259 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003590 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003846 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004173 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.011856 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.007164 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008874 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003948 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005594 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004057 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004127 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012603 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005043 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006706 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003424 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004259 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003590 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003846 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004173 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.011775 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005646 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006706 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003467 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.011856 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.007164 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.008874 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003948 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005594 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004057 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004127 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003424 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008877 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.009456 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004215 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007306 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004509 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012603 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005043 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003793 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003754 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008627 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004575 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.008627 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004575 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003965 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003965 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.007809 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003544 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004906 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004976 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005619 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003815 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007375 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004342 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.007809 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.006699 |
| 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003640 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004906 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005902 |
| 8 1 3 2 | 3 9 1 1 | 41 30 | (-) 8440 | 0.003397 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005218 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010119 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.004792 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.008324 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004989 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006431 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004166 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008190 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005047 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006159 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | 0.003397 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004164 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008190 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005047 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.003397 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.003601 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.008627 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004575 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008627 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004575 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003965 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003965 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.003544 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004976 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005619 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003815 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.007809 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007375 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004342 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007809 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004906 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.006699 |
| 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003640 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004906 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008190 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005047 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005902 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006159 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008190 |
| 5 1 3 3 | 8 9 1 1 | 35 33 | (-) 11514 | -0.003397 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | 0.003397 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005218 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.010119 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.004792 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.008324 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004989 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006431 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004166 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005047 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004164 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.003397 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.003601 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.003846 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.003846 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007306 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6118 %
Double Excitation Contribution (+/-): 0.2564 % / 1.1318 %
||T1||/||T2|| : 8.4284
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 | | 0.616226 |
| 1 5 | 2 2 | 73 | | 0.466523 |
| 5 1 | 1 3 | 29 | | 0.617791 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.024784 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.025078 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.025078 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023564
*******************************************************************************
--------------------------
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 0.5852547085 15.9255907347
2 0.7296818308 19.8556526479
3 0.9537021911 25.9515567435
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.907722465375230
@@ 6 2 -107.763295343150858
@@ 6 3 -107.539274982827621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3727 %
Double Excitation Contribution : 4.6273 %
||T1||/||T2|| : 4.5399
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 | | 0.949027 |
| 6 1 | 2 3 | 18 | | -0.195521 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.089355 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.057978 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.056961 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.048374 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.055626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5290 %
Double Excitation Contribution : 4.4710 %
||T1||/||T2|| : 4.6224
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 | | 0.969226 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.049983 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.050380 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.058242 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.059319 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.043851 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.061826 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061076 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.044234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4606 %
Double Excitation Contribution : 4.5394 %
||T1||/||T2|| : 4.5858
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 | | 0.967765 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048589 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056996 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048055 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.076792 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045873 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.043297 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.057985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195408
Printed all double excitations greater than 0.042612
*******************************************************************************
--------------------------
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 0.5325033318 14.4901527537
2 0.7216466518 19.6370043047
3 0.9441280307 25.6910305874
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.960473842151259
@@ 6 2 -107.771330522161691
@@ 6 3 -107.548849143192385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9871 %
Double Excitation Contribution (+/-): 0.2014 % / 0.8115 %
||T1||/||T2|| : 9.8857
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 | | 0.955152 |
| 6 1 | 2 3 | 18 | | -0.261443 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030915 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021664 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025478 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.024343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7755 %
Double Excitation Contribution (+/-): 0.1873 % / 1.0371 %
||T1||/||T2|| : 8.9815
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 | | 0.984301 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025281 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025412 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030312 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029898 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.036388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.2897 % / 1.0636 %
||T1||/||T2|| : 8.5379
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 | | 0.971483 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029251 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024262 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.028443 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028016 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.030132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
*******************************************************************************
--------------------------
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 0.5852547085 15.9255907347
2 0.7296818308 19.8556526479
3 0.9537021911 25.9515567435
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.907722465375215
@@ 7 2 -107.763295343150887
@@ 7 3 -107.539274982827621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3727 %
Double Excitation Contribution : 4.6273 %
||T1||/||T2|| : 4.5399
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 | | 0.949027 |
| 7 1 | 2 3 | 18 | | -0.195521 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.057978 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.089355 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.048374 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.056961 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.055626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5290 %
Double Excitation Contribution : 4.4710 %
||T1||/||T2|| : 4.6224
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 | | 0.969226 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.050380 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.049983 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.059319 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.058242 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.043851 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.061826 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061076 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.044234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4606 %
Double Excitation Contribution : 4.5394 %
||T1||/||T2|| : 4.5858
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 | | 0.967765 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048589 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045873 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.043297 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.057985 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048055 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056996 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.076792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195408
Printed all double excitations greater than 0.042612
*******************************************************************************
--------------------------
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 0.5325033318 14.4901527537
2 0.7216466518 19.6370043047
3 0.9441280307 25.6910305874
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.960473842151259
@@ 7 2 -107.771330522161719
@@ 7 3 -107.548849143192399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9871 %
Double Excitation Contribution (+/-): 0.2014 % / 0.8115 %
||T1||/||T2|| : 9.8857
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 | | 0.955152 |
| 7 1 | 2 3 | 18 | | -0.261443 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030915 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025478 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021664 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.024343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7755 %
Double Excitation Contribution (+/-): 0.1873 % / 1.0371 %
||T1||/||T2|| : 8.9815
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 | | 0.984301 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025412 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025281 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029898 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030312 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.036388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.2897 % / 1.0636 %
||T1||/||T2|| : 8.5379
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 | | 0.971483 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028016 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.030132 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024262 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029251 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.028443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
*******************************************************************************
--------------------------
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 0.7545338256 20.5319098282
2 0.7598249979 20.6758899494
3 1.2271808619 33.3932899269
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.738443348299313
@@ 8 2 -107.733152176043561
@@ 8 3 -107.265796312063344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4265 %
Double Excitation Contribution : 2.5735 %
||T1||/||T2|| : 6.1529
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 | | -0.672248 |
| 7 2 | 1 1 | 10 | | 0.672248 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010707 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010608 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006835 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012089 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.007992 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008904 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014013 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008904 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.011888 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008091 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010608 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006835 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012089 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014013 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008904 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.007992 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008904 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.011888 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010707 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008091 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.006776 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.006776 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006754 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018468 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010103 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018468 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010103 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007591 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007591 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.011266 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.011269 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010322 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014069 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007728 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008189 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007127 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.016849 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007429 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.016849 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007565 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007565 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009236 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009236 |
| 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006838 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.006827 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.017840 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009199 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006838 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011362 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.017840 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009199 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006754 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018468 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010103 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018468 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010103 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007591 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007591 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.016849 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.011266 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007565 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.011269 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010322 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014069 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007728 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008189 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007127 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007429 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.016849 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007565 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009236 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009236 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.017840 |
| 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006838 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.017840 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009199 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006838 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.006827 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009199 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011362 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010608 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.006451 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006835 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021388 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009171 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009009 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008904 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.014770 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.021255 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012089 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012969 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.010608 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009803 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007420 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.029286 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.020415 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008177 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013380 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.011888 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009110 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015191 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008210 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008904 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006968 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.006975 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012831 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006835 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.014770 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.021255 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012089 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012969 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.010608 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021388 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009171 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009009 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008904 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010608 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.006451 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.029286 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015191 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008210 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008904 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006968 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009803 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007420 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009110 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.020415 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008177 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013380 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.011888 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.006975 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.006417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4760 %
Double Excitation Contribution : 3.5240 %
||T1||/||T2|| : 5.2323
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 | | 0.673341 |
| 7 2 | 1 1 | 10 | | 0.673341 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.057522 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.057522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5625 %
Double Excitation Contribution : 5.4375 %
||T1||/||T2|| : 4.1702
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 | | 0.833662 |
| 6 3 | 2 1 | 19 | | 0.337727 |
| 7 2 | 2 1 | 11 | | 0.337727 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.051474 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.051474 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.048657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046637
*******************************************************************************
--------------------------
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 0.7227724794 19.6676396329
2 0.7508617750 20.4319882488
3 1.1660840126 31.7307600881
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.770204694532183
@@ 8 2 -107.742115398888856
@@ 8 3 -107.326893161307538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3154 %
Double Excitation Contribution (+/-): 0.1398 % / 0.5448 %
||T1||/||T2|| : 12.0448
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 | | 0.669007 |
| 6 3 | 2 1 | 19 | | -0.212978 |
| 7 2 | 1 1 | 10 | | 0.669007 |
| 7 2 | 2 1 | 11 | | -0.212978 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004942 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004062 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003872 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005150 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004063 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004062 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008043 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005150 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004997 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003872 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003838 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004942 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004063 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003524 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003524 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003383 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009310 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005069 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005798 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004670 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004164 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005556 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004512 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005360 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006942 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003908 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004102 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003515 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008223 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003809 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006989 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006051 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005081 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003321 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004732 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003500 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005548 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006547 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003663 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003361 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005207 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008535 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004429 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003383 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005798 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004670 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009310 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005069 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004164 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008223 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005556 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003809 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004512 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005360 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006942 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003908 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004102 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003515 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004732 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003321 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008535 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004429 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003361 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006989 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006051 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005081 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003500 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005548 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006547 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003663 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005207 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.003963 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005450 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004553 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003380 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010421 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004500 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004426 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004530 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.005930 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.006865 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006485 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010201 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006026 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004012 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006329 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004146 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005087 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004749 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003801 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014305 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009675 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003874 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006576 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.005983 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004317 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003665 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005975 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.003990 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.003313 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004169 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006407 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003380 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.005930 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.006865 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006485 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.010201 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006026 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004012 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006329 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004146 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005087 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008043 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010421 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004500 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004997 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004426 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004530 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003665 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.003963 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005450 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004553 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014305 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005975 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.003990 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004749 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003801 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004317 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003838 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009675 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003874 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006576 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.005983 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.003313 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004169 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9342 %
Double Excitation Contribution (+/-): 0.1711 % / 0.8947 %
||T1||/||T2|| : 9.6346
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 | | 0.676775 |
| 7 2 | 1 1 | 10 | | -0.676775 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029663 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5936 %
Double Excitation Contribution (+/-): 0.5636 % / 39.8428 %
||T1||/||T2|| : 1.2144
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 | | -0.748502 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.402128 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.129748 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.402128 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.129748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.154394
Printed all double excitations greater than 0.127132
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 : -108.4929771739142694
Iter. 1: Coupled cluster CC3 energy : -108.5026690116013270
Iter. 2: Coupled cluster CC3 energy : -108.5027705861190555
Iter. 3: Coupled cluster CC3 energy : -108.5029436339412570
Iter. 4: Coupled cluster CC3 energy : -108.5029461086426465
Iter. 5: Coupled cluster CC3 energy : -108.5029447332054957
Iter. 6: Coupled cluster CC3 energy : -108.5029451145616122
Iter. 7: Coupled cluster CC3 energy : -108.5029451260157174
Iter. 8: Coupled cluster CC3 energy : -108.5029451250149890
CC3 energy converged to within 0.10D-07 is -108.502945125015
Final 2-norm of the CC vector function: 4.41501182D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4929771739
Total CC3 energy: -108.5029451250
+--------------------------------------------+
! 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= 0.820316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7310697334 19.8934194007
2 0.7541865539 20.5224600840
3 0.8181540902 22.2631052927
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.771875391583151
@@ 1 2 -107.748758571120362
@@ 1 3 -107.684791034767159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9730 %
Double Excitation Contribution : 6.0270 %
||T1||/||T2|| : 3.9487
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 | | 0.857503 |
| 1 1 | 2 3 | 28 | | 0.252693 |
| 5 5 | 1 2 | 68 | | 0.370286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.060189 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071349 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057018 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071349 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057018 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.052046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193879
Printed all double excitations greater than 0.049100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
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 | | -0.426448 |
| 1 1 | 2 3 | 28 | | 0.269865 |
| 5 5 | 1 2 | 68 | | 0.795477 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.084171 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.053557 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.056504 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.055957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4348 %
Double Excitation Contribution : 6.5652 %
||T1||/||T2|| : 3.7725
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 | | 0.872085 |
| 5 5 | 1 2 | 68 | | -0.375430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.078611 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.052301 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.052301 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.074240 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.057066 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.074240 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.057066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193323
Printed all double excitations greater than 0.051245
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= 0.818154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731067 19.893349
2 0.754185 20.522429
3 0.818155 22.263133
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.684790002329521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9731 %
Double Excitation Contribution : 6.0269 %
||T1||/||T2|| : 3.9487
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 | | 0.857510 |
| 1 1 | 2 3 | 28 | | 0.252690 |
| 5 5 | 1 2 | 68 | | 0.370272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.060190 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071349 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057018 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071349 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057018 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.052046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193879
Printed all double excitations greater than 0.049100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1197 %
Double Excitation Contribution : 4.8803 %
||T1||/||T2|| : 4.4148
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 | | -0.426446 |
| 1 1 | 2 3 | 28 | | 0.269869 |
| 5 5 | 1 2 | 68 | | 0.795476 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.084170 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.053558 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.056503 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.055955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4358 %
Double Excitation Contribution : 6.5642 %
||T1||/||T2|| : 3.7728
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 | | 0.872091 |
| 5 5 | 1 2 | 68 | | -0.375434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.078603 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.052296 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.052296 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.074234 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.057062 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.074234 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.057062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193324
Printed all double excitations greater than 0.051241
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= 0.754185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731083 19.893779
2 0.754186 20.522458
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.748758636404048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0001 %
Double Excitation Contribution : 5.9999 %
||T1||/||T2|| : 3.9581
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 | | 0.857666 |
| 1 1 | 2 3 | 28 | | 0.252669 |
| 5 5 | 1 2 | 68 | | 0.370288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.059931 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071131 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056941 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071131 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056941 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1365 %
Double Excitation Contribution : 4.8635 %
||T1||/||T2|| : 4.4228
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 | | -0.426869 |
| 1 1 | 2 3 | 28 | | 0.269760 |
| 5 5 | 1 2 | 68 | | 0.795420 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.083953 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.053436 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.056358 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.055858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044107
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731088 19.893923
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.771856867777558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0101 %
Double Excitation Contribution : 5.9899 %
||T1||/||T2|| : 3.9617
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 | | 0.857718 |
| 1 1 | 2 3 | 28 | | 0.252695 |
| 5 5 | 1 2 | 68 | | 0.370287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.059840 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.071048 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056911 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.071048 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056911 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193918
Printed all double excitations greater than 0.048949
--------------------------
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= 0.811780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6514606576 17.7271462513
2 0.7170243228 19.5112243350
3 0.8098046150 22.0359045148
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.851484467427369
@@ 1 2 -107.785920802236703
@@ 1 3 -107.693140509978662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0412 %
Double Excitation Contribution (+/-): 0.2829 % / 0.6759 %
||T1||/||T2|| : 10.1633
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 | | 0.779571 |
| 1 1 | 2 3 | 28 | | -0.207569 |
| 5 5 | 1 2 | 68 | | -0.552792 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020874 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.3669 % / 1.3454 %
||T1||/||T2|| : 7.5763
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 | | 0.562265 |
| 1 1 | 2 3 | 28 | | 0.497211 |
| 5 5 | 1 2 | 68 | | 0.639678 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.036126 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028462 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7343 %
Double Excitation Contribution (+/-): 0.5053 % / 1.7605 %
||T1||/||T2|| : 6.5678
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 | | 0.830389 |
| 5 5 | 1 2 | 68 | | -0.503352 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.043508 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.031881 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.031881 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.036112 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.036112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030105
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= 0.809805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651459 17.727097
2 0.717019 19.511091
3 0.809806 22.035945
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.693139028964652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.2829 % / 0.6759 %
||T1||/||T2|| : 10.1632
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 | | 0.779583 |
| 1 1 | 2 3 | 28 | | -0.207568 |
| 5 5 | 1 2 | 68 | | -0.552775 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020875 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.3669 % / 1.3454 %
||T1||/||T2|| : 7.5762
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 | | 0.562263 |
| 1 1 | 2 3 | 28 | | 0.497188 |
| 5 5 | 1 2 | 68 | | 0.639699 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.036127 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028462 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7347 %
Double Excitation Contribution (+/-): 0.5052 % / 1.7601 %
||T1||/||T2|| : 6.5684
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 | | 0.830389 |
| 5 5 | 1 2 | 68 | | -0.503356 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.043506 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.031880 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.031880 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.036109 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.036109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030102
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= 0.717019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651459 17.727114
2 0.717010 19.510831
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.785935243304110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0456 %
Double Excitation Contribution (+/-): 0.2812 % / 0.6732 %
||T1||/||T2|| : 10.1874
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 | | 0.779569 |
| 1 1 | 2 3 | 28 | | -0.207602 |
| 5 5 | 1 2 | 68 | | -0.552832 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020807 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2983 %
Double Excitation Contribution (+/-): 0.3645 % / 1.3372 %
||T1||/||T2|| : 7.6003
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 | | 0.562540 |
| 1 1 | 2 3 | 28 | | 0.497112 |
| 5 5 | 1 2 | 68 | | 0.639598 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.035932 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028347 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026090
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651458 17.727083
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.851486777059108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.2802 % / 0.6717 %
||T1||/||T2|| : 10.2007
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 | | 0.779615 |
| 1 1 | 2 3 | 28 | | -0.207581 |
| 5 5 | 1 2 | 68 | | -0.552807 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.020773 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.020773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
*******************************************************************************
--------------------------
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= 0.902827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6223681856 16.9354998173
2 0.7301857706 19.8693655488
3 0.8988788149 24.4597367899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.880576939456745
@@ 2 2 -107.772759354402993
@@ 2 3 -107.604066310136446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9781 %
Double Excitation Contribution : 6.0219 %
||T1||/||T2|| : 3.9504
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 | | 0.952484 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052119 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.111393 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065586 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074577 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057286 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2393 %
Double Excitation Contribution : 5.7607 %
||T1||/||T2|| : 4.0446
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 | | 0.965367 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.051090 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067170 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055554 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.069517 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.056045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0195 %
Double Excitation Contribution : 4.9805 %
||T1||/||T2|| : 4.3679
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 | | 0.968841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.052419 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.052565 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.076385 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057530 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053888 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044634
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= 0.898879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622368 16.935497
2 0.730184 19.869306
3 0.898883 24.459838
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.604062603386552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9781 %
Double Excitation Contribution : 6.0219 %
||T1||/||T2|| : 3.9504
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 | | 0.952484 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052118 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.111393 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065586 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074576 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057286 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2393 %
Double Excitation Contribution : 5.7607 %
||T1||/||T2|| : 4.0446
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 | | 0.965366 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.051090 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067170 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055554 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.069517 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.056045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0206 %
Double Excitation Contribution : 4.9794 %
||T1||/||T2|| : 4.3684
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 | | 0.968847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.052407 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.052556 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.076375 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057522 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053887 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194957
Printed all double excitations greater than 0.044629
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= 0.730184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622422 16.936953
2 0.730195 19.869610
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.772750383209058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0345 %
Double Excitation Contribution : 5.9655 %
||T1||/||T2|| : 3.9703
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 | | 0.952803 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051641 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.110630 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065381 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.073996 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057083 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193943
Printed all double excitations greater than 0.048849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3039 %
Double Excitation Contribution : 5.6961 %
||T1||/||T2|| : 4.0689
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 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | -0.050689 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.095932 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.066709 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055372 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.069002 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194220
Printed all double excitations greater than 0.047733
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622456 16.937890
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.880489115630567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0669 %
Double Excitation Contribution : 5.9331 %
||T1||/||T2|| : 3.9818
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 | | 0.952985 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051377 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.110187 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.065256 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.073671 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056964 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193976
Printed all double excitations greater than 0.048716
*******************************************************************************
--------------------------
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= 0.888581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5314552118 14.4616319596
2 0.7131847912 19.4067453668
3 0.8853464016 24.0915010919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.971489913180008
@@ 2 2 -107.789760333787569
@@ 2 3 -107.617598723448026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8268 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9700 %
||T1||/||T2|| : 9.1779
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 | | 0.955007 |
| 6 5 | 2 2 | 47 | | -0.259221 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023939 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035816 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028107 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.030063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.3390 % / 1.2704 %
||T1||/||T2|| : 7.8188
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 | | 0.977741 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | 0.025876 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034802 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027295 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034528 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027686 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4275 %
Double Excitation Contribution (+/-): 0.3759 % / 1.1966 %
||T1||/||T2|| : 7.9116
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 | | 0.973535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | 0.026461 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029294 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029246 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025080
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= 0.885346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531452 14.461554
2 0.713179 19.406575
3 0.885343 24.091396
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.617602596768663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8268 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9700 %
||T1||/||T2|| : 9.1779
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 | | 0.955007 |
| 6 5 | 2 2 | 47 | | -0.259221 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023939 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035816 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028107 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.030063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.3390 % / 1.2704 %
||T1||/||T2|| : 7.8188
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 | | 0.977742 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | 0.025876 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034802 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027295 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034528 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027686 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4275 %
Double Excitation Contribution (+/-): 0.3759 % / 1.1966 %
||T1||/||T2|| : 7.9116
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 | | 0.973535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | 0.026461 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029294 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029246 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025080
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= 0.713179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531489 14.462561
2 0.713171 19.406363
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.789774383387680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8360 %
Double Excitation Contribution (+/-): 0.2018 % / 0.9622 %
||T1||/||T2|| : 9.2146
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 | | 0.955091 |
| 6 5 | 2 2 | 47 | | -0.259056 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023870 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035583 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028020 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.029847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4078 %
Double Excitation Contribution (+/-): 0.3351 % / 1.2570 %
||T1||/||T2|| : 7.8618
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 | | 0.977828 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | 0.025678 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028406 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034571 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027213 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034286 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027597 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025236
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531535 14.463813
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.971409743196119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8449 %
Double Excitation Contribution (+/-): 0.2005 % / 0.9545 %
||T1||/||T2|| : 9.2507
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 | | 0.955172 |
| 6 5 | 2 2 | 47 | | -0.258906 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023808 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035341 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.027925 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.029637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021495
*******************************************************************************
--------------------------
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= 0.902827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6223681856 16.9354998173
2 0.7301857706 19.8693655488
3 0.8988788149 24.4597367899
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.880576939456759
@@ 3 2 -107.772759354403007
@@ 3 3 -107.604066310136446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9781 %
Double Excitation Contribution : 6.0219 %
||T1||/||T2|| : 3.9504
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 | | 0.952484 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052119 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074577 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057286 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.111393 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065586 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2393 %
Double Excitation Contribution : 5.7607 %
||T1||/||T2|| : 4.0446
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 | | 0.965367 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.051090 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.069517 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.056045 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067170 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0195 %
Double Excitation Contribution : 4.9805 %
||T1||/||T2|| : 4.3679
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 | | 0.968841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.052565 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057530 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.076385 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.052419 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053888 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044634
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= 0.898879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622368 16.935497
2 0.730184 19.869306
3 0.898883 24.459838
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.604062603386552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9781 %
Double Excitation Contribution : 6.0219 %
||T1||/||T2|| : 3.9504
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 | | 0.952484 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052118 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074576 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057286 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.111393 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065586 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2393 %
Double Excitation Contribution : 5.7607 %
||T1||/||T2|| : 4.0446
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 | | 0.965366 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.051090 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.096797 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.069517 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.056045 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067170 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0206 %
Double Excitation Contribution : 4.9794 %
||T1||/||T2|| : 4.3684
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 | | 0.968847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.052556 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057522 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.076375 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.052407 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053887 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194957
Printed all double excitations greater than 0.044629
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= 0.730184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622422 16.936953
2 0.730195 19.869610
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.772750383209058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0345 %
Double Excitation Contribution : 5.9655 %
||T1||/||T2|| : 3.9703
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 | | 0.952803 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051641 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.073996 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057083 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.110630 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065381 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193943
Printed all double excitations greater than 0.048849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3039 %
Double Excitation Contribution : 5.6961 %
||T1||/||T2|| : 4.0689
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 | | 0.965702 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | -0.050689 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.095932 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.069002 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055846 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.066709 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194220
Printed all double excitations greater than 0.047733
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622456 16.937890
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.880489115630567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0669 %
Double Excitation Contribution : 5.9331 %
||T1||/||T2|| : 3.9818
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 | | 0.952985 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.051377 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.073671 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056964 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.110187 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.065256 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193976
Printed all double excitations greater than 0.048716
*******************************************************************************
--------------------------
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= 0.888581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5314552118 14.4616319596
2 0.7131847912 19.4067453668
3 0.8853464016 24.0915010919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.971489913180008
@@ 3 2 -107.789760333787584
@@ 3 3 -107.617598723448026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8268 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9700 %
||T1||/||T2|| : 9.1779
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 | | 0.955007 |
| 7 5 | 2 2 | 47 | | -0.259221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035816 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028107 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023939 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.030063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.3390 % / 1.2704 %
||T1||/||T2|| : 7.8188
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 | | 0.977741 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | 0.025876 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034528 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027686 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034802 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027295 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4275 %
Double Excitation Contribution (+/-): 0.3759 % / 1.1966 %
||T1||/||T2|| : 7.9116
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 | | 0.973535 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029246 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029294 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | 0.026461 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025080
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= 0.885346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531452 14.461554
2 0.713179 19.406575
3 0.885343 24.091396
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.617602596768677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8268 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9700 %
||T1||/||T2|| : 9.1779
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 | | 0.955007 |
| 7 5 | 2 2 | 47 | | -0.259221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035816 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028107 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023939 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.030063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution (+/-): 0.3390 % / 1.2704 %
||T1||/||T2|| : 7.8188
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 | | 0.977742 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | 0.025876 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028669 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034528 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027686 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034802 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027295 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4275 %
Double Excitation Contribution (+/-): 0.3759 % / 1.1966 %
||T1||/||T2|| : 7.9116
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 | | 0.973535 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029246 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029294 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | 0.026461 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025080
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= 0.713179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531489 14.462561
2 0.713171 19.406363
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.789774383387694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8360 %
Double Excitation Contribution (+/-): 0.2018 % / 0.9622 %
||T1||/||T2|| : 9.2146
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 | | 0.955091 |
| 7 5 | 2 2 | 47 | | -0.259056 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035583 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028020 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023870 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.029847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4078 %
Double Excitation Contribution (+/-): 0.3351 % / 1.2570 %
||T1||/||T2|| : 7.8618
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 | | 0.977828 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | 0.025678 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028406 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034286 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027597 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034571 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027213 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025236
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531535 14.463813
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.971409743196119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8449 %
Double Excitation Contribution (+/-): 0.2005 % / 0.9545 %
||T1||/||T2|| : 9.2507
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 | | 0.955172 |
| 7 5 | 2 2 | 47 | | -0.258906 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035341 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.027925 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023808 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.029637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021495
*******************************************************************************
--------------------------
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= 1.173683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9162344667 24.9320080987
2 0.9193407492 25.0165343474
3 1.0828827731 29.4667391926
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.586710658353027
@@ 4 2 -107.583604375776275
@@ 4 3 -107.420062351935385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3337 %
Double Excitation Contribution : 4.6663 %
||T1||/||T2|| : 4.5200
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 | | 0.689195 |
| 3 2 | 1 1 | 10 | | 0.689195 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.050004 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047647 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047647 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.050004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2442 %
Double Excitation Contribution : 4.7558 %
||T1||/||T2|| : 4.4751
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 | | 0.688884 |
| 3 2 | 1 1 | 10 | | -0.688884 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.044055 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.044055 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.044055 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7596 %
Double Excitation Contribution : 96.2404 %
||T1||/||T2|| : 0.1976
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 | | -0.184438 |
| 8 5 | 1 2 | 27 | | 0.057465 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.609917 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.655928 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.202241 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.202241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.038779
Printed all double excitations greater than 0.196204
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= 1.082883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916317 24.934257
2 0.919422 25.018753
3 1.085131 29.527921
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= 1.085131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916316 24.934235
2 0.919422 25.018732
3 1.085077 29.526450
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.417868013919872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3641 %
Double Excitation Contribution : 4.6359 %
||T1||/||T2|| : 4.5355
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 | | 0.689304 |
| 3 2 | 1 1 | 10 | | 0.689304 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049823 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047467 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047467 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2769 %
Double Excitation Contribution : 4.7231 %
||T1||/||T2|| : 4.4914
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 | | 0.689002 |
| 3 2 | 1 1 | 10 | | -0.689002 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043879 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043879 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043879 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.043465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8739 %
Double Excitation Contribution : 96.1261 %
||T1||/||T2|| : 0.2007
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 | | -0.187435 |
| 8 5 | 1 2 | 27 | | 0.057681 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.610003 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.654448 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.202535 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.202535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.039364
Printed all double excitations greater than 0.196088
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= 0.919422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916463 24.938214
2 0.919565 25.022637
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= 0.919565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916462 24.938213
2 0.919565 25.022636
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 -107.583380160763724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4137 %
Double Excitation Contribution : 4.5863 %
||T1||/||T2|| : 4.5612
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 | | 0.689483 |
| 3 2 | 1 1 | 10 | | 0.689483 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049529 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047174 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047174 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3305 %
Double Excitation Contribution : 4.6695 %
||T1||/||T2|| : 4.5183
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 | | 0.689196 |
| 3 2 | 1 1 | 10 | | -0.689196 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043595 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043595 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043595 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043218
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916464 24.938244
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.586481490644047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4137 %
Double Excitation Contribution : 4.5863 %
||T1||/||T2|| : 4.5612
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 | | 0.689483 |
| 3 2 | 1 1 | 10 | | 0.689483 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049529 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047174 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047174 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042831
*******************************************************************************
--------------------------
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= 1.210947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9027004513 24.5637288061
2 0.9208891308 25.0586679531
3 1.0630007600 28.9257220958
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.600244673740221
@@ 4 2 -107.582055994211814
@@ 4 3 -107.439944365016345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6346 %
Double Excitation Contribution (+/-): 0.2806 % / 1.0848 %
||T1||/||T2|| : 8.4994
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 | | 0.700255 |
| 3 2 | 1 1 | 10 | | 0.700255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005244 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005244 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007514 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006583 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005446 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005258 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009291 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005772 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006682 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005818 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010164 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009007 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017515 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011255 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005258 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009291 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006682 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005772 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006583 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005446 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007514 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007622 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008947 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007622 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012388 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016599 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006192 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006486 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005818 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010164 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017515 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009007 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011255 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012388 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016599 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006486 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006192 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011813 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021515 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012893 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014459 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005953 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005179 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006606 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008368 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020563 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005996 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014674 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020508 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007373 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010450 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007340 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004941 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005178 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005777 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006515 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006268 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018643 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005221 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005361 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006329 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008215 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007045 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004941 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005178 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005777 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006515 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011813 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021515 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012893 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014459 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005953 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005179 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006606 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008368 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018643 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007045 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020563 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014674 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020508 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007373 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010450 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007340 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005221 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005361 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006329 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005996 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006268 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008215 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005302 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005285 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004682 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004716 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018217 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012128 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005302 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005285 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004682 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004716 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018217 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012128 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006913 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006913 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006103 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005601 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005232 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005524 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004935 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007959 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006528 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005524 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004935 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005601 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006103 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007959 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006528 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
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 : 25.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4989 %
Double Excitation Contribution (+/-): 0.2928 % / 1.2083 %
||T1||/||T2|| : 8.1005
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 | | 0.700577 |
| 3 2 | 1 1 | 10 | | -0.700577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008562 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005520 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005597 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005597 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007735 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006920 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005698 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007735 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006565 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011113 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009407 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019157 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012061 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007735 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006920 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005698 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007735 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007271 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005532 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013526 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.017677 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006635 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006623 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006565 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011113 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019157 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009407 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012061 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013526 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017677 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006623 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006635 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006045 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011602 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.021704 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012697 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014444 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006045 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005272 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006535 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008297 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006045 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023565 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006107 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014518 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.020590 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007272 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010425 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007446 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005763 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005277 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005282 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005763 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006620 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006430 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020394 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005309 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005298 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006254 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005763 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009403 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006857 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005277 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005282 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005763 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006620 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011602 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021704 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012697 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014444 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006045 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005272 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006535 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008297 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020394 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006857 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023565 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014518 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020590 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007272 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010425 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007446 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005309 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005298 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006254 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006107 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006430 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009403 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005309 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005309 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005434 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005550 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018614 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012605 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005434 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005550 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018614 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.012605 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007188 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007188 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007094 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.005299 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004931 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005206 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.008691 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.008443 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005206 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005299 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007094 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.008691 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008443 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.004901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0082 %
Double Excitation Contribution (+/-): 0.9874 % / 99.0045 %
||T1||/||T2|| : 0.0090
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 | | 0.006197 |
| 3 2 | 1 1 | 10 | | -0.006197 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.618603 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.662156 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.207682 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.207682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.001806
Printed all double excitations greater than 0.199992
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= 1.063001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902807 24.566640
2 0.921024 25.062338
3 1.066856 29.030625
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= 1.066856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902811 24.566736
2 0.921028 25.062435
3 1.066760 29.028020
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.436184993847448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6507 %
Double Excitation Contribution (+/-): 0.2770 % / 1.0723 %
||T1||/||T2|| : 8.5507
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 | | 0.700310 |
| 3 2 | 1 1 | 10 | | 0.700310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005239 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005239 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007496 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006509 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005402 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005246 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009270 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005771 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006667 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005791 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010138 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008992 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017317 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011180 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005246 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009270 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006667 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005771 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006509 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005402 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007496 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007595 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008911 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007595 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012240 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016455 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006161 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006419 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005791 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010138 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017317 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008992 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011180 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012240 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016455 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006419 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006161 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011701 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021335 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012762 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014335 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005934 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005165 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006602 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008360 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020417 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005990 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014525 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020347 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007330 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010410 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007325 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004935 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005149 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005765 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006508 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006263 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018512 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005207 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005358 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006328 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008207 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007040 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004935 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005149 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005765 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006508 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011701 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021335 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012762 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014335 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005934 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005165 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006602 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008360 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018512 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007040 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020417 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014525 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020347 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007330 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010410 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007325 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005207 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005358 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006328 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005990 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006263 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008207 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005275 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005273 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004681 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004710 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018017 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012048 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005275 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005273 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004681 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004710 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018017 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012048 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006906 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006906 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006077 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005561 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005216 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005488 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004908 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007929 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006516 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005488 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004908 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005561 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006077 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007929 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006516 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.004646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.2890 % / 1.1936 %
||T1||/||T2|| : 8.1515
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 | -0.008549 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005485 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005591 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005591 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007718 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006841 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005651 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007718 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006538 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011085 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009392 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018941 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011982 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007718 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006841 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005651 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007718 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007217 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005518 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013377 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.017508 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006599 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006553 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006538 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011085 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018941 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009392 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011982 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013377 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017508 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006553 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006599 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006023 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011481 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.021518 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012559 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014313 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006023 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005258 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006530 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008289 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006023 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023409 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006100 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014360 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.020422 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007228 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010386 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007430 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005751 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005274 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005254 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005751 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006612 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006424 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020255 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005296 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005295 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006253 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005751 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009392 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006851 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005274 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005254 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005751 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006612 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011481 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021518 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012559 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014313 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006023 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005258 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006530 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008289 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020255 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006851 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023409 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014360 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020422 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007228 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010386 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007430 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005296 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005295 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006253 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006100 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006424 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009392 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005296 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005296 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005400 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005530 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018377 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012504 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005400 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005530 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018377 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.012504 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007178 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007178 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007065 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.005256 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004917 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005174 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.008657 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.008427 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005174 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005256 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007065 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.008657 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008427 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.004871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0075 %
Double Excitation Contribution (+/-): 0.9956 % / 98.9969 %
||T1||/||T2|| : 0.0087
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 | | 0.005918 |
| 3 2 | 1 1 | 10 | | -0.005918 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.619464 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.660175 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.208261 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.208261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.001733
Printed all double excitations greater than 0.199992
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= 0.921028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902909 24.569398
2 0.921150 25.065756
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= 0.921150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902909 24.569400
2 0.921150 25.065759
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.581795408621474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6646 %
Double Excitation Contribution (+/-): 0.2739 % / 1.0615 %
||T1||/||T2|| : 8.5955
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 | | 0.700358 |
| 3 2 | 1 1 | 10 | | 0.700358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005233 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005233 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007480 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006448 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005363 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005235 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009251 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005770 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006653 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005768 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010114 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008980 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017148 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011116 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005235 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009251 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006653 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005770 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006448 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005363 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007480 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007571 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008881 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007571 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012117 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016327 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006130 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006362 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005768 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010114 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017148 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008980 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011116 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012117 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016327 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006362 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006130 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011605 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021184 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012651 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014230 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005917 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005153 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006597 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008353 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020291 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005984 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014400 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020212 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007293 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010375 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007311 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004931 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005122 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005755 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006500 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006258 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018398 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005196 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005355 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006327 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008199 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007034 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004931 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005122 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005755 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006500 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011605 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021184 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012651 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014230 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005917 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005153 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006597 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008353 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018398 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007034 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020291 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014400 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020212 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007293 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010375 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007311 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005196 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005355 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006327 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005984 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006258 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008199 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005248 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005260 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004679 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004705 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017839 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011974 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005248 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005260 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004679 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004705 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017839 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011974 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006900 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006900 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006054 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005521 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005203 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005445 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004884 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007901 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006506 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005445 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004884 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005521 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006054 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007901 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006506 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.004622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5332 %
Double Excitation Contribution (+/-): 0.2858 % / 1.1811 %
||T1||/||T2|| : 8.1960
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 | | 0.700698 |
| 3 2 | 1 1 | 10 | | -0.700698 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008538 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005454 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005584 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005584 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007703 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006775 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005612 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007703 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006513 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011061 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009379 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018750 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011908 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007703 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006775 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005612 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007703 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007169 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005506 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.013247 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.017358 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006564 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006492 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006513 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011061 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018750 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009379 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011908 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013247 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017358 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006492 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006564 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006003 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011379 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.021362 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012442 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014202 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006003 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005245 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006526 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008283 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006003 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023275 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006094 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014228 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.020282 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007189 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010351 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007415 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005739 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005272 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005227 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005739 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006605 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006419 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020134 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005284 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005291 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006252 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005739 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009381 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006846 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005272 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005227 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005739 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006605 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011379 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021362 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012442 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014202 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006003 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005245 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006526 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008283 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020134 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006846 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023275 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014228 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020282 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007189 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010351 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007415 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005284 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005291 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006252 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006094 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006419 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009381 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005284 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005284 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005367 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005511 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018174 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012414 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005367 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005511 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018174 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.012414 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007170 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007170 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007039 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.005218 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.004904 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005147 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.008625 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.008412 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005147 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005218 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007039 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.008625 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008412 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.004904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.004844
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.902920 24.569695
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.600025416302813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6660 %
Double Excitation Contribution (+/-): 0.2736 % / 1.0604 %
||T1||/||T2|| : 8.6000
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 | | 0.700363 |
| 3 2 | 1 1 | 10 | | 0.700363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005234 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005234 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007477 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006443 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005359 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005232 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009248 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005769 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006651 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005764 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010111 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008979 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017135 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011111 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005232 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009248 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006651 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005769 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006443 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005359 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007477 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.007566 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008875 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.007566 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012107 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016315 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006128 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006357 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005764 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010111 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017135 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008979 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011111 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012107 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.016315 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006357 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006128 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011596 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021170 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012641 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014221 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005915 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005150 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006596 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008353 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020277 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005983 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.014389 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.020200 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007288 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010370 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.007309 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004931 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005116 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005754 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006498 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006258 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018384 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005195 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005354 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006326 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008195 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007033 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004931 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005116 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005754 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006498 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011596 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021170 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012641 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014221 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005915 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005150 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006596 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008353 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018384 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007033 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020277 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014389 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.020200 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007288 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010370 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007309 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005195 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005354 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006326 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005983 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006258 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008195 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005245 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005258 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004678 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004705 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017823 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011967 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005245 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005258 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004678 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004705 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017823 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011967 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006902 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006902 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006050 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005517 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005200 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005442 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004881 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007897 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006505 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005442 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004881 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005517 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006050 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007897 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006505 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.004620
*******************************************************************************
--------------------------
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= 0.818871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7060752821 19.2132857836
2 0.7339193440 19.9709612479
3 0.8175034217 22.2453997010
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.796869842868574
@@ 5 2 -107.769025781046096
@@ 5 3 -107.685441703309849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5235 %
Double Excitation Contribution : 5.4765 %
||T1||/||T2|| : 4.1545
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 | | 0.823715 |
| 5 1 | 1 3 | 29 | | -0.397582 |
| 6 2 | 1 1 | 43 | | -0.210726 |
| 7 3 | 1 1 | 51 | | -0.210726 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051190 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053474 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6135 %
Double Excitation Contribution : 6.3865 %
||T1||/||T2|| : 3.8286
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 | | 0.398838 |
| 1 5 | 2 2 | 73 | | 0.395175 |
| 5 1 | 1 3 | 29 | | 0.784915 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.051109 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064437 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.082249 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054668 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054668 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.056106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193508
Printed all double excitations greater than 0.050543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3656 %
Double Excitation Contribution : 6.6344 %
||T1||/||T2|| : 3.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.876409 |
| 5 1 | 1 3 | 29 | | -0.350106 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.075531 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.055583 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.075531 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.055583 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.092091 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.061557 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193252
Printed all double excitations greater than 0.051515
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= 0.817503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706075 19.213288
2 0.733919 19.970943
3 0.817503 22.245378
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.685442506731562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5235 %
Double Excitation Contribution : 5.4765 %
||T1||/||T2|| : 4.1545
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 | | 0.823715 |
| 5 1 | 1 3 | 29 | | -0.397581 |
| 6 2 | 1 1 | 43 | | -0.210726 |
| 7 3 | 1 1 | 51 | | -0.210726 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051189 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053474 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6135 %
Double Excitation Contribution : 6.3865 %
||T1||/||T2|| : 3.8286
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 | | 0.398835 |
| 1 5 | 2 2 | 73 | | 0.395172 |
| 5 1 | 1 3 | 29 | | 0.784917 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.051109 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064437 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.082249 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054668 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054668 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.056106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193508
Printed all double excitations greater than 0.050543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3656 %
Double Excitation Contribution : 6.6344 %
||T1||/||T2|| : 3.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.876410 |
| 5 1 | 1 3 | 29 | | -0.350103 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.075531 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.055583 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.075531 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.055583 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | -0.092091 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.061557 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.059729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193252
Printed all double excitations greater than 0.051515
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= 0.733919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706110 19.214238
2 0.733941 19.971539
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.769004533450087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5486 %
Double Excitation Contribution : 5.4514 %
||T1||/||T2|| : 4.1646
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 | | 0.823853 |
| 5 1 | 1 3 | 29 | | -0.397700 |
| 6 2 | 1 1 | 43 | | -0.210657 |
| 7 3 | 1 1 | 51 | | -0.210657 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051095 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053378 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6498 %
Double Excitation Contribution : 6.3502 %
||T1||/||T2|| : 3.8403
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 | | 0.399005 |
| 1 5 | 2 2 | 73 | | 0.395218 |
| 5 1 | 1 3 | 29 | | 0.785043 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.050862 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064266 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.081969 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054447 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054447 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.055764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193546
Printed all double excitations greater than 0.050399
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706122 19.214555
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.796823186450140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5571 %
Double Excitation Contribution : 5.4429 %
||T1||/||T2|| : 4.1680
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 | | 0.823920 |
| 5 1 | 1 3 | 29 | | -0.397717 |
| 6 2 | 1 1 | 43 | | -0.210613 |
| 7 3 | 1 1 | 51 | | -0.210613 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.051057 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.053349 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046660
*******************************************************************************
--------------------------
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= 0.721173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6489682570 17.6593245822
2 0.6917613494 18.8237838605
3 0.7204936938 19.6056307228
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.853976867981629
@@ 5 2 -107.811183775601464
@@ 5 3 -107.782451431218306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1608 %
Double Excitation Contribution (+/-): 0.1710 % / 0.6682 %
||T1||/||T2|| : 10.8701
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 | | 0.712214 |
| 1 5 | 2 2 | 73 | | -0.217170 |
| 5 1 | 1 3 | 29 | | -0.545290 |
| 6 2 | 1 1 | 43 | | 0.214052 |
| 7 3 | 1 1 | 51 | | 0.214052 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011093 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006162 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008195 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013192 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004697 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005525 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005266 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006215 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004459 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013192 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004697 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004676 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010571 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009114 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004267 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008214 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004357 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003730 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006155 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004036 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010239 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005192 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006177 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011225 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016489 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004262 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006930 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017566 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005192 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006155 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004036 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006177 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006930 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017566 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011225 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016489 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003730 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004262 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010239 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013925 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004528 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004161 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011177 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008564 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004873 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003902 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005990 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007986 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004123 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005745 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004794 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007467 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006842 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013925 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004528 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004699 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006801 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004087 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004087 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005227 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004725 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003784 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013221 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008242 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012281 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003938 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004034 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008971 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003804 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006596 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003761 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011054 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005853 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003780 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006489 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008589 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005520 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004825 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005994 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004893 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005994 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005227 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004725 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003784 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013221 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008242 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012281 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003938 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004034 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008971 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003804 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006596 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003761 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011054 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005853 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003780 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006489 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005994 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008589 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005520 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004825 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005994 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004893 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004825 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.003664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1711 %
Double Excitation Contribution (+/-): 0.2008 % / 0.6281 %
||T1||/||T2|| : 10.9382
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 | | 0.241768 |
| 5 1 | 1 3 | 29 | | -0.215488 |
| 6 2 | 1 1 | 43 | | -0.626269 |
| 6 2 | 2 1 | 44 | | 0.209504 |
| 7 3 | 1 1 | 51 | | -0.626269 |
| 7 3 | 2 1 | 52 | | 0.209504 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.004934 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004889 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003666 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011029 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004801 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.013605 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005966 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003979 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004231 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004139 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004146 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004454 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012680 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.008628 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010601 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004293 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006091 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004290 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004336 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014396 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005331 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006966 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004231 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004139 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004146 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004454 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.013605 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005966 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006966 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012680 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.008628 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.010601 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004293 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006091 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004290 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004336 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010610 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011029 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004377 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007698 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004801 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014396 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005331 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003979 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003651 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009260 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004670 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009260 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004670 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004163 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004163 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008473 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004116 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.005216 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005546 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006082 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004070 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007997 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004965 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008473 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007100 |
| 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003968 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.005216 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006756 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006176 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011406 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.005260 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.009038 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005350 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006904 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004388 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008728 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005253 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006504 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004439 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008728 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005253 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004007 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009260 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004670 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009260 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004670 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004163 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004163 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004116 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005546 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.006082 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004070 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008473 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007997 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004965 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008473 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.005216 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007100 |
| 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003968 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.005216 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008728 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005253 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006756 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006504 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008728 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006176 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011406 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.005260 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.009038 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005350 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006904 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004388 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005253 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004439 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004007 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004146 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004146 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010610 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007698 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.003642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2541 %
Double Excitation Contribution (+/-): 0.3274 % / 1.4186 %
||T1||/||T2|| : 7.5017
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 | | 0.617341 |
| 1 5 | 2 2 | 73 | | 0.457858 |
| 5 1 | 1 3 | 29 | | 0.619900 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.028722 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.029879 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.029879 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.031686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026427
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= 0.720494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648968 17.659311
2 0.691761 18.823778
3 0.720492 19.605592
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.782452865387555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1608 %
Double Excitation Contribution (+/-): 0.1710 % / 0.6682 %
||T1||/||T2|| : 10.8701
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 | | 0.712215 |
| 1 5 | 2 2 | 73 | | -0.217170 |
| 5 1 | 1 3 | 29 | | -0.545291 |
| 6 2 | 1 1 | 43 | | 0.214049 |
| 7 3 | 1 1 | 51 | | 0.214049 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011093 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006162 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008195 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013192 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004697 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005525 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005266 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006215 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004459 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013192 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004697 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004676 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010571 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009114 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004267 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008214 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004357 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003730 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006155 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004036 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010239 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005192 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006177 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011225 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016489 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004261 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006930 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017566 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005192 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006155 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004036 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006177 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006930 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017566 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011225 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016489 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003730 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004261 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010239 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013925 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004528 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004161 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011177 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008564 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004873 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003902 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005990 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007986 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004123 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005745 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004794 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007467 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006842 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013925 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004528 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004699 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006801 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004087 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004087 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005227 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004725 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003784 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013221 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008242 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012281 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003938 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004034 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008972 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003804 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006596 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003761 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011054 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005853 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003780 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006490 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008589 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005520 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004825 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005994 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004893 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005994 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005227 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004725 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003784 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013221 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008242 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012281 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003938 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004034 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008972 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003804 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006596 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003761 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011054 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005853 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003780 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006490 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005994 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008589 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005520 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004825 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005994 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004893 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004825 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.003664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1711 %
Double Excitation Contribution (+/-): 0.2008 % / 0.6281 %
||T1||/||T2|| : 10.9382
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 | | 0.241769 |
| 5 1 | 1 3 | 29 | | -0.215489 |
| 6 2 | 1 1 | 43 | | -0.626269 |
| 6 2 | 2 1 | 44 | | 0.209503 |
| 7 3 | 1 1 | 51 | | -0.626269 |
| 7 3 | 2 1 | 52 | | 0.209503 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.004934 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004889 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003666 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011029 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004801 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.013605 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005966 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003979 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004231 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004139 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004146 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004454 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012680 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.008628 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010601 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004293 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006091 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004290 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004336 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014396 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005331 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006966 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004231 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004139 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004146 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004454 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.013605 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005966 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006966 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012680 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.008628 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.010601 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004293 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006091 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004290 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004336 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010610 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011029 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004377 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007698 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004801 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014396 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005331 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003979 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003651 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009260 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004670 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009260 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004670 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004163 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004163 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008473 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004116 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.005216 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005546 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006082 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004070 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007997 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004965 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008473 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007100 |
| 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003968 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.005216 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006756 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006176 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011406 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.005260 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.009038 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005350 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006904 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004388 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008728 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005253 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006504 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004439 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008728 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005253 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004007 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009260 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004670 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009260 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004670 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004163 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004163 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004116 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005546 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.006082 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004070 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008473 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007997 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004965 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008473 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.005216 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007100 |
| 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003968 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.005216 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008728 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005253 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006756 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006504 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008728 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006176 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011406 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.005260 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.009038 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005350 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006904 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004388 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005253 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004439 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004007 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004146 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004146 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010610 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007698 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.003642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2541 %
Double Excitation Contribution (+/-): 0.3274 % / 1.4186 %
||T1||/||T2|| : 7.5017
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 | | 0.617341 |
| 1 5 | 2 2 | 73 | | 0.457858 |
| 5 1 | 1 3 | 29 | | 0.619900 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.028722 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.029879 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.029879 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.031686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026427
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= 0.691761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648967 17.659303
2 0.691773 18.824104
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.811172024597724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1617 %
Double Excitation Contribution (+/-): 0.1707 % / 0.6676 %
||T1||/||T2|| : 10.8759
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 | | 0.712258 |
| 1 5 | 2 2 | 73 | | -0.217173 |
| 5 1 | 1 3 | 29 | | -0.545331 |
| 6 2 | 1 1 | 43 | | 0.213959 |
| 7 3 | 1 1 | 51 | | 0.213959 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011080 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006154 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008194 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013179 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004696 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005520 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005263 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006213 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004458 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013179 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004696 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004675 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010560 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009109 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004265 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008213 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004354 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003725 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006155 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004030 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010236 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005191 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006176 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011215 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016479 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004256 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006929 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017559 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005191 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006155 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004030 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006176 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006929 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017559 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011215 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016479 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003725 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004256 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010236 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013915 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004527 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004155 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011170 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008563 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004869 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003901 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005990 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007983 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004121 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005744 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004793 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007460 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006841 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013915 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004527 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004694 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006796 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004086 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004086 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005224 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004721 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003782 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013213 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008240 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012268 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003937 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004031 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008968 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003805 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006595 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003760 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011046 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005851 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003778 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006486 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008581 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005517 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004822 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005992 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004893 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005992 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005224 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004721 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003782 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013213 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008240 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012268 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003937 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004031 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008968 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003805 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006595 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003760 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011046 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005851 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003778 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006486 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005992 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008581 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005517 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004822 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005992 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004893 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004822 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.003662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1719 %
Double Excitation Contribution (+/-): 0.2005 % / 0.6276 %
||T1||/||T2|| : 10.9437
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 | | 0.241844 |
| 5 1 | 1 3 | 29 | | -0.215556 |
| 6 2 | 1 1 | 43 | | -0.626254 |
| 6 2 | 2 1 | 44 | | 0.209477 |
| 7 3 | 1 1 | 51 | | -0.626254 |
| 7 3 | 2 1 | 52 | | 0.209477 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.004929 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.004886 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.003665 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011017 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004800 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.013594 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005964 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003977 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004231 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004133 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004144 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004451 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012670 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.008616 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010589 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004291 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006088 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004289 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004335 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014382 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005329 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006963 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004231 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.004133 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004144 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004451 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.013594 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005964 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006963 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012670 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.008616 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.010589 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004291 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006088 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004289 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.004335 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010595 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011017 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004376 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007695 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004800 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014382 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.005329 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003977 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.003650 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009256 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004670 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009256 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004670 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004162 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004162 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008469 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004115 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.005215 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005542 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006080 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004068 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007994 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004962 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008469 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.007098 |
| 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | 0.003967 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.005215 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.006749 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006167 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011400 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.005257 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.009036 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005348 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006902 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.004387 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008725 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.005252 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006501 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004439 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008725 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005252 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.004004 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009256 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004670 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009256 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004670 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004162 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004162 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004115 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005542 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.006080 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004068 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008469 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007994 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004962 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008469 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.005215 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.007098 |
| 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | 0.003967 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.005215 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008725 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005252 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.006749 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.006501 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008725 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006167 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011400 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.005257 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.009036 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005348 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006902 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.004387 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.005252 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004439 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.004004 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004144 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004144 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010595 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007695 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.003640
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648970 17.659363
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.853975452473961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1632 %
Double Excitation Contribution (+/-): 0.1704 % / 0.6664 %
||T1||/||T2|| : 10.8860
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 | | 0.712270 |
| 1 5 | 2 2 | 73 | | -0.217168 |
| 5 1 | 1 3 | 29 | | -0.545347 |
| 6 2 | 1 1 | 43 | | 0.213948 |
| 7 3 | 1 1 | 51 | | 0.213948 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011054 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.006139 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | -0.008193 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.013157 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | -0.004695 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.005513 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005257 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006212 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.004457 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.013157 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | -0.004695 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004675 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010539 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009100 |
| 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | 0.004263 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008212 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004350 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.003719 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.006152 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004022 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.010231 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005189 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006174 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.011197 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.016457 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004251 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006926 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017547 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.003947 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005189 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006152 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004022 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006174 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006926 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017547 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.003947 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.011197 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.016457 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003719 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004251 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.010231 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013898 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004716 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004527 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.004144 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.011157 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008560 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004862 |
| 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003899 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | 0.005989 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.007979 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004119 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005743 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | 0.004790 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007445 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006840 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013898 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004716 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004527 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | 0.004684 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006787 |
| 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.004082 |
| 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.004082 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005219 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004716 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003781 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.013197 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.008234 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.012244 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | -0.003937 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004026 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008959 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003804 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.006592 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003758 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011032 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005847 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003776 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006477 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008568 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | -0.005511 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004818 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005987 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.004891 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005987 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005219 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004716 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003781 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.013197 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.008234 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.012244 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | -0.003937 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004026 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008959 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003804 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.006592 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003758 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011032 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005847 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003776 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006477 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005987 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008568 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | -0.005511 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004818 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005987 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.004891 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004818 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.003659
*******************************************************************************
--------------------------
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= 0.953702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5843223043 15.9002187241
2 0.7294468792 19.8492592904
3 0.9491683129 25.8281836420
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.918622820738122
@@ 6 2 -107.773498245825621
@@ 6 3 -107.553776812125562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3213 %
Double Excitation Contribution : 5.6787 %
||T1||/||T2|| : 4.0755
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 | | 0.943954 |
| 6 1 | 2 3 | 18 | | -0.194408 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102985 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.067680 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062539 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.053341 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194238
Printed all double excitations greater than 0.047660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4659 %
Double Excitation Contribution : 5.5341 %
||T1||/||T2|| : 4.1316
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 | | 0.963610 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.054717 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.055491 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.067577 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.069458 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.071293 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.049028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2155 %
Double Excitation Contribution : 5.7845 %
||T1||/||T2|| : 4.0358
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 | | 0.961295 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058537 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065815 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057024 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.088439 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056671 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.050655 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048102
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= 0.949168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584321 15.900175
2 0.729446 19.849222
3 0.949173 25.828317
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.553771916419748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3213 %
Double Excitation Contribution : 5.6787 %
||T1||/||T2|| : 4.0755
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 | | 0.943954 |
| 6 1 | 2 3 | 18 | | -0.194408 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102985 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.067680 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062539 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.053341 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194238
Printed all double excitations greater than 0.047660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4659 %
Double Excitation Contribution : 5.5341 %
||T1||/||T2|| : 4.1316
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 | | 0.963610 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.054717 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.055491 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.067577 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.069458 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.071293 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.049028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2171 %
Double Excitation Contribution : 5.7829 %
||T1||/||T2|| : 4.0364
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 | | 0.961303 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058531 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065804 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057014 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.088418 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056660 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.050643 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048095
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= 0.729446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584348 15.900931
2 0.729471 19.849913
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.773474216804956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3896 %
Double Excitation Contribution : 5.6104 %
||T1||/||T2|| : 4.1017
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 | | 0.944311 |
| 6 1 | 2 3 | 18 | | -0.194341 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102140 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.067052 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062293 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.053113 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194309
Printed all double excitations greater than 0.047373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5417 %
Double Excitation Contribution : 5.4583 %
||T1||/||T2|| : 4.1618
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 | | 0.964011 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.054482 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.055231 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.066949 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.068762 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.051920 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.070280 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070471 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | -0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046726
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584373 15.901585
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.918572602732326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4292 %
Double Excitation Contribution : 5.5708 %
||T1||/||T2|| : 4.1171
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 | | 0.944514 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.101644 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.066696 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062141 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052975 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.061880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047205
*******************************************************************************
--------------------------
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= 0.944128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5317231224 14.4689221763
2 0.7218280874 19.6419414211
3 0.9402800218 25.5863209394
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.971222002639507
@@ 6 2 -107.781117037565949
@@ 6 3 -107.562665103169223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7736 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9836 %
||T1||/||T2|| : 8.9742
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 | | 0.953965 |
| 6 1 | 2 3 | 18 | | -0.262104 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035959 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023448 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.028114 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.2291 % / 1.2789 %
||T1||/||T2|| : 8.0817
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 | | 0.982875 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027641 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027934 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.035103 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034892 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.041858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2567 %
Double Excitation Contribution (+/-): 0.3766 % / 1.3667 %
||T1||/||T2|| : 7.5076
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 | | 0.969866 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034032 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028766 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.033328 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035046 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.026483 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026406
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= 0.940280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531719 14.468803
2 0.721822 19.641772
3 0.940274 25.586168
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.562670720952383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7736 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9836 %
||T1||/||T2|| : 8.9742
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 | | 0.953965 |
| 6 1 | 2 3 | 18 | | -0.262104 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035959 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023448 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.028114 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.2291 % / 1.2789 %
||T1||/||T2|| : 8.0817
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 | | 0.982875 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027641 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027934 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.035103 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034892 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.041858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2568 %
Double Excitation Contribution (+/-): 0.3766 % / 1.3667 %
||T1||/||T2|| : 7.5076
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 | | 0.969866 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034032 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028766 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.033328 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035046 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.026483 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026406
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= 0.721822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531764 14.470024
2 0.721822 19.641779
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.781123002956676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7868 %
Double Excitation Contribution (+/-): 0.2403 % / 0.9728 %
||T1||/||T2|| : 9.0238
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 | | 0.954074 |
| 6 1 | 2 3 | 18 | | -0.261930 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035658 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023367 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.028002 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027272 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5115 %
Double Excitation Contribution (+/-): 0.2262 % / 1.2623 %
||T1||/||T2|| : 8.1352
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 | | 0.982969 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027529 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027812 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034791 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034561 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.041435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024401
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531803 14.471083
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.971142605013270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2384 % / 0.9650 %
||T1||/||T2|| : 9.0608
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 | | 0.954159 |
| 6 1 | 2 3 | 18 | | -0.261803 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035444 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023304 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027917 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027105 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.022393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
*******************************************************************************
--------------------------
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= 0.953702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5843223043 15.9002187241
2 0.7294468792 19.8492592904
3 0.9491683129 25.8281836420
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.918622820738122
@@ 7 2 -107.773498245825635
@@ 7 3 -107.553776812125548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3213 %
Double Excitation Contribution : 5.6787 %
||T1||/||T2|| : 4.0755
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 | | 0.943954 |
| 7 1 | 2 3 | 18 | | -0.194408 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.067680 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102985 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.053341 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062539 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194238
Printed all double excitations greater than 0.047660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4659 %
Double Excitation Contribution : 5.5341 %
||T1||/||T2|| : 4.1316
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 | | 0.963610 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.055491 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.054717 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.069458 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.067577 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.071293 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.049028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2155 %
Double Excitation Contribution : 5.7845 %
||T1||/||T2|| : 4.0358
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 | | 0.961295 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058537 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056671 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.050655 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067971 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057024 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065815 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.088439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048102
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= 0.949168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584321 15.900175
2 0.729446 19.849222
3 0.949173 25.828317
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.553771916419748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3213 %
Double Excitation Contribution : 5.6787 %
||T1||/||T2|| : 4.0755
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 | | 0.943954 |
| 7 1 | 2 3 | 18 | | -0.194408 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.067680 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102985 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.053341 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062539 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194238
Printed all double excitations greater than 0.047660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4659 %
Double Excitation Contribution : 5.5341 %
||T1||/||T2|| : 4.1316
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 | | 0.963610 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.055491 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.054717 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.069458 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.067577 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052506 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.071001 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.071293 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.049028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2171 %
Double Excitation Contribution : 5.7829 %
||T1||/||T2|| : 4.0364
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 | | 0.961303 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058531 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056660 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.050643 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067955 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057014 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065804 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.088418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048095
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= 0.729446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584348 15.900931
2 0.729471 19.849913
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.773474216804971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3896 %
Double Excitation Contribution : 5.6104 %
||T1||/||T2|| : 4.1017
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 | | 0.944311 |
| 7 1 | 2 3 | 18 | | -0.194341 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.067052 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102140 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.053113 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062293 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.062189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194309
Printed all double excitations greater than 0.047373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5417 %
Double Excitation Contribution : 5.4583 %
||T1||/||T2|| : 4.1618
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 | | 0.964011 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.055231 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.054482 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.068762 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.066949 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.051920 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.070280 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070471 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | -0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046726
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584373 15.901585
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.918572602732326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4292 %
Double Excitation Contribution : 5.5708 %
||T1||/||T2|| : 4.1171
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 | | 0.944514 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.066696 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.101644 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052975 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062141 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.061880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047205
*******************************************************************************
--------------------------
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= 0.944128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5317231224 14.4689221763
2 0.7218280874 19.6419414211
3 0.9402800218 25.5863209394
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.971222002639507
@@ 7 2 -107.781117037565949
@@ 7 3 -107.562665103169238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7736 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9836 %
||T1||/||T2|| : 8.9742
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 | | 0.953965 |
| 7 1 | 2 3 | 18 | | -0.262104 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035959 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.028114 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023448 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.2291 % / 1.2789 %
||T1||/||T2|| : 8.0817
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 | | 0.982875 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027934 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027641 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034892 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.035103 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.041858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2567 %
Double Excitation Contribution (+/-): 0.3766 % / 1.3667 %
||T1||/||T2|| : 7.5076
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 | | 0.969866 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035046 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.026483 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035356 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028766 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034032 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.033328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026406
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= 0.940280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531719 14.468803
2 0.721822 19.641772
3 0.940274 25.586168
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.562670720952354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7736 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9836 %
||T1||/||T2|| : 8.9742
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 | | 0.953965 |
| 7 1 | 2 3 | 18 | | -0.262104 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035959 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.028114 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023448 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027514 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.2291 % / 1.2789 %
||T1||/||T2|| : 8.0817
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 | | 0.982875 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027934 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027641 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034892 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.035103 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.041858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2568 %
Double Excitation Contribution (+/-): 0.3766 % / 1.3667 %
||T1||/||T2|| : 7.5076
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 | | 0.969866 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035046 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.026483 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035356 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028766 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034032 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.033328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026406
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= 0.721822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531764 14.470024
2 0.721822 19.641779
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.781123002956690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7868 %
Double Excitation Contribution (+/-): 0.2403 % / 0.9728 %
||T1||/||T2|| : 9.0238
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 | | 0.954074 |
| 7 1 | 2 3 | 18 | | -0.261930 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035658 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.028002 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023367 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027272 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5115 %
Double Excitation Contribution (+/-): 0.2262 % / 1.2623 %
||T1||/||T2|| : 8.1352
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 | | 0.982969 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027812 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027529 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034561 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034791 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.041435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024401
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531803 14.471083
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.971142605013270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7966 %
Double Excitation Contribution (+/-): 0.2384 % / 0.9650 %
||T1||/||T2|| : 9.0608
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 | | 0.954159 |
| 7 1 | 2 3 | 18 | | -0.261803 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035444 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027917 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023304 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.027105 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.022393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021940
*******************************************************************************
--------------------------
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= 1.227181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7522247341 20.4690762517
2 0.7563113437 20.5802785566
3 1.2228973437 33.2767294682
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.750720390921060
@@ 8 2 -107.746633781284103
@@ 8 3 -107.280047781335611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9935 %
Double Excitation Contribution : 3.0065 %
||T1||/||T2|| : 5.6799
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 | | -0.671006 |
| 7 2 | 1 1 | 10 | | 0.671006 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011169 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011332 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006959 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.013072 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008498 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008952 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014955 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008952 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012500 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008334 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011332 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006959 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.013072 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014955 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008952 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008498 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008952 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012500 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011169 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008334 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007121 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007121 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019709 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010203 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019709 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010203 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007835 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007835 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012587 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012960 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011521 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014987 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008209 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008739 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007274 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.007088 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018166 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008515 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018166 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.008003 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.008003 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009620 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009620 |
| 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006970 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007697 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018932 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009589 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006970 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011825 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018932 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009589 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019709 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010203 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019709 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010203 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007835 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007835 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018166 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012587 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.008003 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012960 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011521 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014987 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008209 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008739 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007274 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.007088 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008515 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018166 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.008003 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009620 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009620 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018932 |
| 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006970 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018932 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009589 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006970 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007697 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009589 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011825 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011332 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006959 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.026047 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009479 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009695 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008952 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017658 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.026047 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.013072 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014138 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011160 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010678 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007937 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.034357 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.024512 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009243 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014230 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012500 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009892 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015936 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008791 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008952 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007355 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.014178 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006959 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017658 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.026047 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.013072 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014138 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011160 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.026047 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009479 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009695 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008952 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011332 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.034357 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015936 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008791 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008952 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010678 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007937 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009892 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.024512 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009243 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014230 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012500 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007355 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.014178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.006936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6020 %
Double Excitation Contribution : 4.3980 %
||T1||/||T2|| : 4.6624
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 | | 0.670433 |
| 7 2 | 1 1 | 10 | | 0.670433 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071217 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8244 %
Double Excitation Contribution : 9.1756 %
||T1||/||T2|| : 3.1462
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 | | 0.760953 |
| 6 3 | 2 1 | 19 | | 0.386289 |
| 7 2 | 2 1 | 11 | | 0.386289 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.081768 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.065765 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.081768 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.065764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060582
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= 1.222897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752226 20.469110
2 0.756316 20.580396
3 1.222905 33.276931
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.280040391482274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9935 %
Double Excitation Contribution : 3.0065 %
||T1||/||T2|| : 5.6799
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 | | -0.671006 |
| 7 2 | 1 1 | 10 | | 0.671006 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011169 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011332 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006959 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.013072 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008498 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008952 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014955 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008952 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012500 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008334 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011332 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006959 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.013072 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014955 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008952 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008498 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008952 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012500 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011169 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008334 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007121 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007121 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019709 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010203 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019709 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010203 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007835 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007835 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012587 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012960 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011521 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014987 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008209 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008739 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007274 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.007088 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018166 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008515 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018166 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.008003 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.008003 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009620 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009620 |
| 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006970 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007697 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018932 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009589 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006970 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011825 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018932 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009589 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019709 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010203 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019709 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010203 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007835 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007835 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018166 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012587 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.008003 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012960 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011521 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014987 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008209 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008739 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007274 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.007088 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008515 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018166 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.008003 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009620 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009620 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018932 |
| 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006970 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018932 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009589 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006970 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007697 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009589 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011825 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011332 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006959 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.026047 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009479 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009695 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008952 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017658 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.026047 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.013072 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014138 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011160 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010678 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007937 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.034357 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.024512 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009243 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014230 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012500 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009892 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015936 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008791 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008952 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007355 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.014178 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006959 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017658 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.026047 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.013072 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014138 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011160 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.026047 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009479 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009695 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008952 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011332 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.034357 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015936 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008791 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008952 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010678 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007937 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009892 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.024512 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009243 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014230 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012500 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007355 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.014178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.006936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6020 %
Double Excitation Contribution : 4.3980 %
||T1||/||T2|| : 4.6624
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 | | 0.670434 |
| 7 2 | 1 1 | 10 | | 0.670434 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071216 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8244 %
Double Excitation Contribution : 9.1756 %
||T1||/||T2|| : 3.1462
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 | | 0.760953 |
| 6 3 | 2 1 | 19 | | 0.386292 |
| 7 2 | 2 1 | 11 | | 0.386292 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.081769 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.065765 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.081770 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.065764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060583
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= 0.756316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752559 20.478172
2 0.756914 20.596667
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= 0.756914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752559 20.478166
2 0.756913 20.596653
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.746032027545738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0513 %
Double Excitation Contribution : 2.9487 %
||T1||/||T2|| : 5.7370
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 | | -0.671236 |
| 7 2 | 1 1 | 10 | | 0.671236 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011139 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011269 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006953 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012959 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008458 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008949 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014873 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008949 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012438 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008320 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011269 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006953 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012959 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014873 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008949 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008458 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008949 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012438 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011139 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008320 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007083 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007083 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019598 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010201 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019598 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010201 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007822 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007822 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012381 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012713 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011375 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014903 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008156 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008692 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007267 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.006961 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018022 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008376 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018022 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007970 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007970 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009587 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009587 |
| 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006959 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007586 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018826 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009561 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006959 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011775 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018826 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009561 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019598 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010201 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019598 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010201 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007822 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007822 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018022 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012381 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007970 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012713 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011375 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014903 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008156 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008692 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007267 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.006961 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008376 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018022 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007970 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009587 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009587 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018826 |
| 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006959 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018826 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009561 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006959 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007586 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009561 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011775 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011269 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006953 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.025394 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009456 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009666 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008949 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017141 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.025326 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012959 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014028 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011138 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010545 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007868 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033637 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.023838 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009106 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014153 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012438 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009760 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015872 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008768 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008949 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007345 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013994 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006953 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017141 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.025326 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012959 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014028 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011138 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.025394 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009456 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009666 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008949 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011269 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033637 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015872 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008768 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008949 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010545 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007868 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009760 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.023838 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009106 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014153 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012438 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007345 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.006869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7359 %
Double Excitation Contribution : 4.2641 %
||T1||/||T2|| : 4.7383
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 | | 0.670939 |
| 7 2 | 1 1 | 10 | | 0.670939 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068948 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041300
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.752559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752560 20.478210
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.750384725767020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0513 %
Double Excitation Contribution : 2.9487 %
||T1||/||T2|| : 5.7370
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 | | -0.671236 |
| 7 2 | 1 1 | 10 | | 0.671236 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011139 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011269 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006953 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012959 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008458 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008949 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014873 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008949 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012438 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008320 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011269 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006953 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012959 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014873 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008949 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008458 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008949 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012438 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011139 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008320 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007083 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007083 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019598 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010201 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019598 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010201 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007822 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007822 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.012381 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.012713 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011375 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.014903 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008156 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008692 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007267 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.006961 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018022 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.008376 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018022 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007970 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007970 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009587 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009587 |
| 8 1 3 3 | 3 6 1 1 | 41 30 | 4072 | -0.006959 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.007586 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018826 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009561 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006959 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011775 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018826 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009561 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019598 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010201 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019598 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010201 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007822 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007822 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018022 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.012381 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007970 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.012713 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011375 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.014903 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008156 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008692 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007267 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.006961 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.008376 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018022 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007970 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009587 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009587 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018826 |
| 5 1 3 2 | 8 12 1 1 | 35 33 | 7146 | -0.006959 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018826 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009561 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006959 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.007586 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009561 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011775 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011269 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006953 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.025394 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009456 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.009666 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008949 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.017141 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.025326 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012959 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014028 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.011138 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010545 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007868 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033637 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.023838 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009106 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.014153 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012438 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.009760 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015872 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.008768 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008949 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.007345 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013994 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006953 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.017141 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.025326 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012959 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014028 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.011138 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.025394 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009456 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.009666 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008949 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011269 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033637 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015872 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.008768 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008949 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010545 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007868 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.009760 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.023838 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009106 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.014153 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012438 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.007345 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.006869
*******************************************************************************
--------------------------
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= 1.166084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7216688080 19.6376072068
2 0.7471763454 20.3317026075
3 1.0781058833 29.3367534088
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.781276317014786
@@ 8 2 -107.755768779607408
@@ 8 3 -107.424839241741722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1902 %
Double Excitation Contribution (+/-): 0.1712 % / 0.6386 %
||T1||/||T2|| : 11.0676
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 | | 0.669018 |
| 6 3 | 2 1 | 19 | | -0.211888 |
| 7 2 | 1 1 | 10 | | 0.669018 |
| 7 2 | 2 1 | 11 | | -0.211888 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005148 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004377 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004068 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005484 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004150 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004377 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009743 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005484 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005308 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004068 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004041 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005148 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004150 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003691 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003691 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009978 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005136 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006262 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004720 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004340 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006194 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005174 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005907 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007387 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004092 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004376 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008875 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004037 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008474 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006948 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005549 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004953 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003801 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005902 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007025 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003880 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005446 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009100 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004643 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006262 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004720 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009978 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005136 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004340 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008875 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006194 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004037 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005174 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005907 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007387 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004092 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004376 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004953 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009100 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004643 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008474 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006948 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005549 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003801 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005902 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007025 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003880 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005446 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004244 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005844 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004824 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012543 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004699 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004737 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004568 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007247 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.008069 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008156 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012366 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006545 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004405 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006872 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004378 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005340 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005199 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004039 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016656 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011466 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004417 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006957 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006344 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004698 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004235 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006257 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004256 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004708 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007086 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007247 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.008069 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.008156 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012366 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006545 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004405 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006872 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004378 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005340 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009743 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012543 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004699 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005308 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004737 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004568 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004235 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004244 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005844 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004824 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016656 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006257 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004256 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005199 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004039 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004698 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004041 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011466 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004417 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006957 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006344 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004708 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.003599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6558 %
Double Excitation Contribution (+/-): 0.2111 % / 1.1331 %
||T1||/||T2|| : 8.5672
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 | | 0.675966 |
| 7 2 | 1 1 | 10 | | -0.675966 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037052 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1562 %
Double Excitation Contribution (+/-): 0.9745 % / 85.8693 %
||T1||/||T2|| : 0.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | -0.343960 |
| 8 1 | 1 3 | 7 | | 0.103735 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.599315 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.599315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.072543
Printed all double excitations greater than 0.186380
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= 1.078106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721705 19.638583
2 0.747304 20.335165
3 1.080209 29.393985
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= 1.080209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721706 19.638608
2 0.747304 20.335169
3 1.080167 29.392828
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.422778556520626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1937 %
Double Excitation Contribution (+/-): 0.1702 % / 0.6361 %
||T1||/||T2|| : 11.0917
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 | | 0.669039 |
| 6 3 | 2 1 | 19 | | -0.211854 |
| 7 2 | 1 1 | 10 | | 0.669039 |
| 7 2 | 2 1 | 11 | | -0.211854 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005145 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004371 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004064 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005478 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004149 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004371 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009689 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005478 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005306 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004064 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004039 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005145 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004149 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003687 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003687 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009966 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005135 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006253 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004719 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004337 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006175 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005155 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005894 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007379 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004087 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004373 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003592 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008859 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004033 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008421 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006925 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005539 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004949 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003794 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005895 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007016 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003876 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005442 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009088 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004639 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006253 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004719 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009966 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005135 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004337 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008859 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006175 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004033 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005155 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005894 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007379 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004087 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004373 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003592 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004949 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009088 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004639 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008421 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006925 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005539 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003794 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005895 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007016 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003876 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005442 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004239 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005838 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004821 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012481 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004696 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004735 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004568 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007195 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.008026 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008103 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012302 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006533 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004398 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006862 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004377 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005339 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005183 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004033 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016587 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011410 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004404 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006951 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006337 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004685 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004219 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006252 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004254 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004692 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007066 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007195 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.008026 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.008103 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012302 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006533 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004398 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006862 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004377 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005339 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009689 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012481 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004696 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005306 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004735 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004568 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004219 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004239 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005838 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004821 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016587 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006252 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004254 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005183 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004033 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004685 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004039 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011410 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004404 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006951 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006337 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004692 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.003592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6648 %
Double Excitation Contribution (+/-): 0.2098 % / 1.1254 %
||T1||/||T2|| : 8.5963
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 | | 0.676004 |
| 7 2 | 1 1 | 10 | | -0.676004 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036794 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5346 %
Double Excitation Contribution (+/-): 0.9692 % / 85.4962 %
||T1||/||T2|| : 0.3956
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 | | -0.349362 |
| 8 1 | 1 3 | 7 | | 0.103540 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.597681 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.597681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.073579
Printed all double excitations greater than 0.185974
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= 0.747304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721854 19.642655
2 0.747742 20.347085
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= 0.747742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721854 19.642658
2 0.747742 20.347085
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.755203501249113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2054 %
Double Excitation Contribution (+/-): 0.1671 % / 0.6276 %
||T1||/||T2|| : 11.1733
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 | | 0.669090 |
| 6 3 | 2 1 | 19 | | -0.211802 |
| 7 2 | 1 1 | 10 | | 0.669090 |
| 7 2 | 2 1 | 11 | | -0.211802 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005135 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004350 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004054 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005458 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004146 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004350 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009520 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005458 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005296 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004054 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004029 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005135 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004146 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003675 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003675 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009924 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005133 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006224 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004718 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004329 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006110 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005085 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005847 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007349 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004072 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004357 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003590 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008807 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004018 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008243 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006843 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005507 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004936 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003770 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005873 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006985 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003865 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005425 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009049 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004626 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006224 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004718 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009924 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005133 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004329 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008807 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006110 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004018 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005085 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005847 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007349 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004072 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004357 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003590 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004936 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009049 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004626 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008243 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006843 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005507 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003770 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005873 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006985 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003865 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005425 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004221 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005815 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004807 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012280 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004684 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004726 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004566 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007029 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.007879 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007924 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012082 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006492 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004372 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006828 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004371 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005332 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005141 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004013 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016362 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011210 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004355 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006928 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006312 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004649 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004173 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006235 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004246 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004642 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007007 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007029 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.007879 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007924 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012082 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006492 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004372 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006828 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004371 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005332 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009520 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012280 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004684 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005296 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004726 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004566 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004173 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004221 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005815 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004807 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016362 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006235 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004246 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005141 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004013 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004649 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004029 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011210 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004355 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006928 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006312 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004642 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6936 %
Double Excitation Contribution (+/-): 0.2059 % / 1.1005 %
||T1||/||T2|| : 8.6918
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 | | 0.676127 |
| 7 2 | 1 1 | 10 | | -0.676127 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035968 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022859
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721867 19.642992
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.781078419252140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2061 %
Double Excitation Contribution (+/-): 0.1669 % / 0.6271 %
||T1||/||T2|| : 11.1783
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 | | 0.669094 |
| 6 3 | 2 1 | 19 | | -0.211797 |
| 7 2 | 1 1 | 10 | | 0.669094 |
| 7 2 | 2 1 | 11 | | -0.211797 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005135 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004348 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004052 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005455 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004146 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004348 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009510 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005455 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005294 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004052 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004028 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005135 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004146 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003674 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | -0.003674 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009920 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005133 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006221 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004717 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004329 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006107 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005082 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005844 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007348 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004072 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004355 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003589 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008805 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004018 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.008236 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006841 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005507 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004935 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003768 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005871 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006983 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003864 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005425 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009047 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004626 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006221 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004717 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009920 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005133 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004329 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008805 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006107 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004018 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005082 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005844 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007348 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004072 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004355 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003589 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004935 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009047 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004626 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.008236 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006841 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005507 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003768 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005871 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006983 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003864 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005425 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004219 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005813 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004804 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012268 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004682 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004725 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004566 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007022 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.007871 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007916 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.012071 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006491 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004370 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006825 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004370 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005331 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005136 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004011 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016349 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011201 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004352 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006926 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006311 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.004641 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004168 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006233 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004245 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004637 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.007002 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007022 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.007871 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007916 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.012071 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006491 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004370 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006825 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004370 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005331 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009510 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012268 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004682 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005294 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004725 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004566 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004168 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004219 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005813 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004804 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016349 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006233 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004245 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005136 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004011 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004641 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004028 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.011201 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004352 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006926 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006311 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004637 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.007002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003564
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.1321093206
Total MP2 energy: -108.4805784575
Total CC2 energy: -108.4820257160
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7327484 | 19.93910 | 160819.679 | 96.07 |
| ^1Ag | 2 | 0.7599247 | 20.67860 | 166784.188 | 97.06 |
| ^1Ag | 3 | 0.8173718 | 22.24182 | 179392.370 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6543737 | 17.80641 | 143618.415 | 99.38 |
| ^3Ag | 2 | 0.7182193 | 19.54374 | 157630.922 | 98.80 |
| ^3Ag | 3 | 0.8070019 | 21.95964 | 177116.447 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6271314 | 17.06511 | 137639.441 | 96.58 |
| ^1B3u | 2 | 0.7343193 | 19.98184 | 161164.459 | 96.40 |
| ^1B3u | 3 | 0.9073661 | 24.69069 | 199143.840 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5333082 | 14.51205 | 117047.615 | 99.23 |
| ^3B3u | 2 | 0.7169019 | 19.50789 | 157341.770 | 98.94 |
| ^3B3u | 3 | 0.8935945 | 24.31594 | 196121.327 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6271314 | 17.06511 | 137639.441 | 96.58 |
| ^1B2u | 2 | 0.7343193 | 19.98184 | 161164.459 | 96.40 |
| ^1B2u | 3 | 0.9073661 | 24.69069 | 199143.840 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5333082 | 14.51205 | 117047.615 | 99.23 |
| ^3B2u | 2 | 0.7169019 | 19.50789 | 157341.770 | 98.94 |
| ^3B2u | 3 | 0.8935945 | 24.31594 | 196121.327 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9265874 | 25.21373 | 203362.424 | 97.25 |
| ^1B1g | 2 | 0.9304879 | 25.31986 | 204218.485 | 97.35 |
| ^1B1g | 3 | 1.2359030 | 33.63063 | 271249.352 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9125157 | 24.83082 | 200274.047 | 99.19 |
| ^3B1g | 2 | 0.9318511 | 25.35696 | 204517.668 | 99.11 |
| ^3B1g | 3 | 1.2180485 | 33.14478 | 267330.735 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7112032 | 19.35282 | 156091.062 | 96.72 |
| ^1B1u | 2 | 0.7360491 | 20.02891 | 161544.103 | 95.89 |
| ^1B1u | 3 | 0.8157796 | 22.19849 | 179042.935 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6518369 | 17.73739 | 143061.668 | 99.44 |
| ^3B1u | 2 | 0.6976504 | 18.98403 | 153116.569 | 99.43 |
| ^3B1u | 3 | 0.7218863 | 19.64352 | 158435.723 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5879874 | 15.99995 | 129048.326 | 96.53 |
| ^1B2g | 2 | 0.7322878 | 19.92656 | 160718.590 | 96.68 |
| ^1B2g | 3 | 0.9572386 | 26.04779 | 210089.580 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5342427 | 14.53748 | 117252.727 | 99.16 |
| ^3B2g | 2 | 0.7250233 | 19.72889 | 159124.221 | 99.04 |
| ^3B2g | 3 | 0.9472668 | 25.77644 | 207901.026 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5879874 | 15.99995 | 129048.326 | 96.53 |
| ^1B3g | 2 | 0.7322878 | 19.92656 | 160718.590 | 96.68 |
| ^1B3g | 3 | 0.9572386 | 26.04779 | 210089.580 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5342427 | 14.53748 | 117252.727 | 99.16 |
| ^3B3g | 2 | 0.7250233 | 19.72889 | 159124.221 | 99.04 |
| ^3B3g | 3 | 0.9472668 | 25.77644 | 207901.026 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7584193 | 20.63764 | 166453.803 | 97.96 |
| ^1Au | 2 | 0.7665184 | 20.85803 | 168231.343 | 97.66 |
| ^1Au | 3 | 1.2357692 | 33.62699 | 271219.994 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7268023 | 19.77730 | 159514.658 | 99.42 |
| ^3Au | 2 | 0.7585147 | 20.64023 | 166474.725 | 99.25 |
| ^3Au | 3 | 1.2082921 | 32.87930 | 265189.453 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7492773364
2 ^1Ag -107.7221010329
3 ^1Ag -107.6646539275
1 ^3Ag -107.8276520641
2 ^3Ag -107.7638063833
3 ^3Ag -107.6750237963
1 ^1B3u -107.8548942744
2 ^1B3u -107.7477064043
3 ^1B3u -107.5746596108
1 ^3B3u -107.9487175370
2 ^3B3u -107.7651238574
3 ^3B3u -107.5884311923
1 ^1B2u -107.8548942744
2 ^1B2u -107.7477064043
3 ^1B2u -107.5746596108
1 ^3B2u -107.9487175370
2 ^3B2u -107.7651238574
3 ^3B2u -107.5884311923
1 ^1B1g -107.5554383268
2 ^1B1g -107.5515378233
3 ^1B1g -107.2461227188
1 ^3B1g -107.5695100062
2 ^3B1g -107.5501746485
3 ^3B1g -107.2639772534
1 ^1B1u -107.7708225001
2 ^1B1u -107.7459766197
3 ^1B1u -107.6662460703
1 ^3B1u -107.8301887896
2 ^3B1u -107.7843752889
3 ^3B1u -107.7601394381
1 ^1B2g -107.8940382724
2 ^1B2g -107.7497379314
3 ^1B2g -107.5247871494
1 ^3B2g -107.9477829796
2 ^3B2g -107.7570024122
3 ^3B2g -107.5347589335
1 ^1B3g -107.8940382724
2 ^1B3g -107.7497379314
3 ^1B3g -107.5247871494
1 ^3B3g -107.9477829796
2 ^3B3g -107.7570024122
3 ^3B3g -107.5347589335
1 ^1Au -107.7236063806
2 ^1Au -107.7155073111
3 ^1Au -107.2462564858
1 ^3Au -107.7552234494
2 ^3Au -107.7235110515
3 ^3Au -107.2737336537
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4820257160
Total CCSD energy: -108.4929771739
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7330698 | 19.94785 | 160890.233 | 95.25 |
| ^1Ag | 2 | 0.7556998 | 20.56364 | 165856.929 | 95.90 |
| ^1Ag | 3 | 0.8203157 | 22.32193 | 180038.484 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6522918 | 17.74976 | 143161.506 | 99.21 |
| ^3Ag | 2 | 0.7177862 | 19.53196 | 157535.867 | 98.64 |
| ^3Ag | 3 | 0.8117804 | 22.08967 | 178165.200 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6231909 | 16.95789 | 136774.582 | 95.10 |
| ^1B3u | 2 | 0.7314906 | 19.90487 | 160543.619 | 95.39 |
| ^1B3u | 3 | 0.9028270 | 24.56717 | 198147.626 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5312625 | 14.45639 | 116598.646 | 99.02 |
| ^3B3u | 2 | 0.7138311 | 19.42433 | 156667.807 | 98.71 |
| ^3B3u | 3 | 0.8885810 | 24.17952 | 195020.984 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6231909 | 16.95789 | 136774.582 | 95.10 |
| ^1B2u | 2 | 0.7314906 | 19.90487 | 160543.619 | 95.39 |
| ^1B2u | 3 | 0.9028270 | 24.56717 | 198147.626 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5312625 | 14.45639 | 116598.646 | 99.02 |
| ^3B2u | 2 | 0.7138311 | 19.42433 | 156667.807 | 98.71 |
| ^3B2u | 3 | 0.8885810 | 24.17952 | 195020.984 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9198722 | 25.03100 | 201888.605 | 96.26 |
| ^1B1g | 2 | 0.9229173 | 25.11386 | 202556.927 | 96.24 |
| ^1B1g | 3 | 1.1736827 | 31.93753 | 257593.576 | 21.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9057946 | 24.64792 | 198798.925 | 98.93 |
| ^3B1g | 2 | 0.9244275 | 25.15495 | 202888.376 | 98.83 |
| ^3B1g | 3 | 1.2109465 | 32.95153 | 265772.043 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7074523 | 19.25076 | 155267.826 | 95.44 |
| ^1B1u | 2 | 0.7358588 | 20.02374 | 161502.338 | 94.92 |
| ^1B1u | 3 | 0.8188707 | 22.28261 | 179721.348 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6491749 | 17.66495 | 142477.421 | 99.29 |
| ^3B1u | 2 | 0.6926876 | 18.84899 | 152027.353 | 99.29 |
| ^3B1u | 3 | 0.7211730 | 19.62412 | 158279.177 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5852547 | 15.92559 | 128448.560 | 95.37 |
| ^1B2g | 2 | 0.7296818 | 19.85565 | 160146.649 | 95.53 |
| ^1B2g | 3 | 0.9537022 | 25.95156 | 209313.435 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5325033 | 14.49015 | 116870.971 | 98.99 |
| ^3B2g | 2 | 0.7216467 | 19.63700 | 158383.131 | 98.78 |
| ^3B2g | 3 | 0.9441280 | 25.69103 | 207212.150 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5852547 | 15.92559 | 128448.560 | 95.37 |
| ^1B3g | 2 | 0.7296818 | 19.85565 | 160146.649 | 95.53 |
| ^1B3g | 3 | 0.9537022 | 25.95156 | 209313.435 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5325033 | 14.49015 | 116870.971 | 98.99 |
| ^3B3g | 2 | 0.7216467 | 19.63700 | 158383.131 | 98.78 |
| ^3B3g | 3 | 0.9441280 | 25.69103 | 207212.150 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7545338 | 20.53191 | 165601.032 | 97.43 |
| ^1Au | 2 | 0.7598250 | 20.67589 | 166762.310 | 96.48 |
| ^1Au | 3 | 1.2271809 | 33.39329 | 269335.065 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7227725 | 19.66764 | 158630.222 | 99.32 |
| ^3Au | 2 | 0.7508618 | 20.43199 | 164795.110 | 98.93 |
| ^3Au | 3 | 1.1660840 | 31.73076 | 255925.856 | 59.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7599073265
2 ^1Ag -107.7372773943
3 ^1Ag -107.6726614734
1 ^3Ag -107.8406853528
2 ^3Ag -107.7751909420
3 ^3Ag -107.6811967837
1 ^1B3u -107.8697863179
2 ^1B3u -107.7614866171
3 ^1B3u -107.5901501540
1 ^3B3u -107.9617146491
2 ^3B3u -107.7791461140
3 ^3B3u -107.6043961832
1 ^1B2u -107.8697863179
2 ^1B2u -107.7614866171
3 ^1B2u -107.5901501540
1 ^3B2u -107.9617146491
2 ^3B2u -107.7791461140
3 ^3B2u -107.6043961832
1 ^1B1g -107.5731049965
2 ^1B1g -107.5700598966
3 ^1B1g -107.3192944708
1 ^3B1g -107.5871826153
2 ^3B1g -107.5685497072
3 ^3B1g -107.2820306357
1 ^1B1u -107.7855248989
2 ^1B1u -107.7571183715
3 ^1B1u -107.6741064520
1 ^3B1u -107.8438022704
2 ^3B1u -107.8002895783
3 ^3B1u -107.7718041713
1 ^1B2g -107.9077224654
2 ^1B2g -107.7632953432
3 ^1B2g -107.5392749828
1 ^3B2g -107.9604738422
2 ^3B2g -107.7713305222
3 ^3B2g -107.5488491432
1 ^1B3g -107.9077224654
2 ^1B3g -107.7632953432
3 ^1B3g -107.5392749828
1 ^3B3g -107.9604738422
2 ^3B3g -107.7713305222
3 ^3B3g -107.5488491432
1 ^1Au -107.7384433483
2 ^1Au -107.7331521760
3 ^1Au -107.2657963121
1 ^3Au -107.7702046945
2 ^3Au -107.7421153989
3 ^3Au -107.3268931613
Total SCF energy: -108.1321093206
Total RSTAR energy: -108.4929771739
Total CC3 energy: -108.5029451250
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7310883 | 19.89392 | 160455.324 | 94.01 |
| ^1Ag | 2 | 0.7541865 | 20.52246 | 165524.800 | 95.14 |
| ^1Ag | 3 | 0.8181551 | 22.26313 | 179564.292 | 93.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6514583 | 17.72708 | 142978.579 | 99.05 |
| ^3Ag | 2 | 0.7170099 | 19.51083 | 157365.478 | 98.30 |
| ^3Ag | 3 | 0.8098061 | 22.03594 | 177731.893 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6224560 | 16.93789 | 136613.302 | 94.07 |
| ^1B3u | 2 | 0.7301947 | 19.86961 | 160259.220 | 94.30 |
| ^1B3u | 3 | 0.8988825 | 24.45984 | 197281.908 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5315354 | 14.46381 | 116658.531 | 98.84 |
| ^3B3u | 2 | 0.7131707 | 19.40636 | 156522.884 | 98.41 |
| ^3B3u | 3 | 0.8853425 | 24.09140 | 194310.223 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6224560 | 16.93789 | 136613.302 | 94.07 |
| ^1B2u | 2 | 0.7301947 | 19.86961 | 160259.220 | 94.30 |
| ^1B2u | 3 | 0.8988825 | 24.45984 | 197281.908 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5315354 | 14.46381 | 116658.531 | 98.84 |
| ^3B2u | 2 | 0.7131707 | 19.40636 | 156522.884 | 98.41 |
| ^3B2u | 3 | 0.8853425 | 24.09140 | 194310.223 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9164636 | 24.93824 | 201140.516 | 95.41 |
| ^1B1g | 2 | 0.9195650 | 25.02264 | 201821.180 | 95.33 |
| ^1B1g | 3 | 1.0850771 | 29.52645 | 238146.897 | 3.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9029197 | 24.56970 | 198167.968 | 98.67 |
| ^3B1g | 2 | 0.9211497 | 25.06576 | 202168.993 | 98.53 |
| ^3B1g | 3 | 1.0667601 | 29.02802 | 234126.784 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7061219 | 19.21456 | 154975.851 | 94.56 |
| ^1B1u | 2 | 0.7339406 | 19.97154 | 161081.339 | 93.65 |
| ^1B1u | 3 | 0.8175026 | 22.24538 | 179421.084 | 93.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6489697 | 17.65936 | 142432.378 | 99.16 |
| ^3B1u | 2 | 0.6917731 | 18.82410 | 151826.645 | 99.17 |
| ^3B1u | 3 | 0.7204923 | 19.60559 | 158129.772 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5843725 | 15.90159 | 128254.943 | 94.43 |
| ^1B2g | 2 | 0.7294709 | 19.84991 | 160100.357 | 94.54 |
| ^1B2g | 3 | 0.9491732 | 25.82832 | 208319.438 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5318025 | 14.47108 | 116717.161 | 98.80 |
| ^3B2g | 2 | 0.7218221 | 19.64178 | 158421.643 | 98.51 |
| ^3B2g | 3 | 0.9402744 | 25.58617 | 206366.376 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5843725 | 15.90159 | 128254.943 | 94.43 |
| ^1B3g | 2 | 0.7294709 | 19.84991 | 160100.357 | 94.54 |
| ^1B3g | 3 | 0.9491732 | 25.82832 | 208319.438 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5318025 | 14.47108 | 116717.161 | 98.80 |
| ^3B3g | 2 | 0.7218221 | 19.64178 | 158421.643 | 98.51 |
| ^3B3g | 3 | 0.9402744 | 25.58617 | 206366.376 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7525604 | 20.47821 | 165167.915 | 97.05 |
| ^1Au | 2 | 0.7569131 | 20.59665 | 166123.222 | 95.74 |
| ^1Au | 3 | 1.2229047 | 33.27693 | 268396.563 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7218667 | 19.64299 | 158431.428 | 99.21 |
| ^3Au | 2 | 0.7477416 | 20.34708 | 164110.316 | 98.69 |
| ^3Au | 3 | 1.0801666 | 29.39283 | 237069.157 | 13.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7718568678
2 ^1Ag -107.7487586364
3 ^1Ag -107.6847900023
1 ^3Ag -107.8514867771
2 ^3Ag -107.7859352433
3 ^3Ag -107.6931390290
1 ^1B3u -107.8804891156
2 ^1B3u -107.7727503832
3 ^1B3u -107.6040626034
1 ^3B3u -107.9714097432
2 ^3B3u -107.7897743834
3 ^3B3u -107.6176025968
1 ^1B2u -107.8804891156
2 ^1B2u -107.7727503832
3 ^1B2u -107.6040626034
1 ^3B2u -107.9714097432
2 ^3B2u -107.7897743834
3 ^3B2u -107.6176025968
1 ^1B1g -107.5864814906
2 ^1B1g -107.5833801608
3 ^1B1g -107.4178680139
1 ^3B1g -107.6000254163
2 ^3B1g -107.5817954086
3 ^3B1g -107.4361849938
1 ^1B1u -107.7968231865
2 ^1B1u -107.7690045335
3 ^1B1u -107.6854425067
1 ^3B1u -107.8539754525
2 ^3B1u -107.8111720246
3 ^3B1u -107.7824528654
1 ^1B2g -107.9185726027
2 ^1B2g -107.7734742168
3 ^1B2g -107.5537719164
1 ^3B2g -107.9711426050
2 ^3B2g -107.7811230030
3 ^3B2g -107.5626707210
1 ^1B3g -107.9185726027
2 ^1B3g -107.7734742168
3 ^1B3g -107.5537719164
1 ^3B3g -107.9711426050
2 ^3B3g -107.7811230030
3 ^3B3g -107.5626707210
1 ^1Au -107.7503847258
2 ^1Au -107.7460320275
3 ^1Au -107.2800403915
1 ^3Au -107.7810784193
2 ^3Au -107.7552035012
3 ^3Au -107.4227785565
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6843.274 2083.077
Date and time (Linux) : Wed Oct 9 09:06:47 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 54 minutes 4 seconds
Total wall time used in DALTON: 34 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 09:06:47 2019
Host name : nazare014.cluster
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