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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-21.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 11:46:20 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.05000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.730809 0.000000 1.000000 0.000000
IC 11.730809 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 43081.34 MHz ( 1.437039 cm-1)
@ Nuclear repulsion energy : 38.571428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 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
-26.394480 -1.977495 -0.759745
Huckel EHT eigenvalues for symmetry : 2
-0.851305
Huckel EHT eigenvalues for symmetry : 3
-0.851305
Huckel EHT eigenvalues for symmetry : 5
-26.395641 -1.375592 -0.467446
Huckel EHT eigenvalues for symmetry : 6
-0.608695
Huckel EHT eigenvalues for symmetry : 7
-0.608695
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:46:20 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -198.383421998 3.11D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995590
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.663201930 7.05D-01 -2.80D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991764
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.679497999 1.65D-01 -1.63D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996733
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.680878352 4.72D-02 -1.38D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994988
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.680978879 6.40D-03 -1.01D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995409
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.680980878 7.79D-04 -2.00D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995360
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.680980915 8.20D-05 -3.62D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995364
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.680980915 7.65D-06 -4.64D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995363
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.680980915 6.57D-07 -3.87D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.680980915112 6.57D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.39478512 -2.01131922 -0.87612541 0.68613268 0.87951824
1.95912435 2.82910249 3.29033400 4.21242980 6.74024544
6.79012119 8.70421489 9.13492700 10.64508503 13.69592087
22.28702616
2 B3u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620
7.20032107 8.80657147 9.04559497
3 B2u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620
7.20032107 8.80657147 9.04559497
4 B1g 1.95912435 6.74024544 8.70421489
5 B1u -26.39416415 -1.39143742 0.42070734 0.84052078 1.33068243
2.45684021 3.09710565 3.55396128 6.50133526 7.97032024
8.49936986 8.96535272 10.39105200 13.50046484 15.59233440
22.25352115
6 B2g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761
8.81801105 9.10464950 10.06111361
7 B3g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761
8.81801105 9.10464950 10.06111361
8 Au 2.45684021 7.97032024 8.96535272
E(LUMO) : 0.42070734 au (symmetry 5)
- E(HOMO) : -0.57682703 au (symmetry 7)
------------------------------------------
gap : 0.99753438 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.166 0.034
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.680980915112
@ Nuclear repulsion: 38.571428571429
@ Electronic energy: -237.252409486541
@ Final gradient norm: 0.000000656994
Date and time (Linux) : Wed Oct 9 11:46:20 2019
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0038 0.0014 0.0333 0.0313 -0.0000 0.1443
2 F :s -0.0112 0.6360 0.2284 -0.2060 0.0948 -0.0000 0.6364
3 F :s 0.0040 -0.0024 -0.0110 -0.5208 0.0631 0.0000 -0.4804
4 F :s 0.0011 -0.0830 0.1604 2.0221 -0.0187 0.0000 0.8197
5 F :pz -0.0035 -0.2037 0.6501 -0.1184 -0.0485 0.0000 -0.2907
6 F :pz 0.0019 0.0086 0.0020 -0.0951 -0.8904 -0.0000 1.0498
7 F :pz 0.0011 0.0497 -0.0555 0.1038 1.1120 0.0000 -0.5403
8 F :dxx 0.0008 -0.0021 0.0021 -0.0505 -0.0029 0.0041 -0.0606
9 F :dyy 0.0008 -0.0021 0.0021 -0.0505 -0.0029 -0.0041 -0.0606
10 F :dzz 0.0009 0.0056 -0.0078 -0.0525 0.0104 -0.0000 -0.0345
11 F :dxx 0.0016 -0.0029 -0.0033 -0.3690 0.0459 -0.3303 -0.5968
12 F :dyy 0.0016 -0.0029 -0.0033 -0.3690 0.0459 0.3303 -0.5968
13 F :dzz 0.0014 0.0135 -0.0271 -0.3795 0.0647 -0.0000 0.0669
14 F :fxxz 0.0001 0.0005 -0.0018 0.0049 0.0606 0.0095 -0.0715
15 F :fyyz 0.0001 0.0005 -0.0018 0.0049 0.0606 -0.0095 -0.0715
16 F :fzzz 0.0000 -0.0035 0.0029 0.0076 0.0588 0.0000 -0.0655
Orbital 8 9 10 11 12 13
1 F :s -0.6702 0.0856 -0.0000 0.1675 -0.0000 -0.1718
2 F :s -3.0416 0.4338 -0.0000 0.3368 -0.0000 -0.5357
3 F :s 0.8697 -0.0451 0.0000 -0.1651 0.0000 0.2055
4 F :s -0.3888 -0.1981 0.0000 -0.2442 -0.0000 0.1187
5 F :pz -0.4054 -2.5267 -0.0000 0.4829 -0.0000 -0.3510
6 F :pz 0.8991 3.8357 0.0000 0.4563 0.0000 3.4401
7 F :pz -0.0914 0.2258 0.0000 -0.2105 -0.0000 -0.4344
8 F :dxx 0.1281 -0.0058 -0.0084 -0.1160 -0.4068 0.1639
9 F :dyy 0.1281 -0.0058 0.0084 -0.1160 0.4068 0.1639
10 F :dzz 0.1302 0.0065 -0.0000 0.1661 -0.0000 -0.1673
11 F :dxx 0.6358 -0.0247 -0.0349 0.0929 0.1861 -0.0262
12 F :dyy 0.6358 -0.0247 0.0349 0.0929 -0.1861 -0.0262
13 F :dzz 0.8078 -0.1226 -0.0000 -0.1180 0.0000 0.1293
14 F :fxxz -0.0711 -0.2428 -0.3367 0.0431 0.0177 -0.5996
15 F :fyyz -0.0711 -0.2428 0.3367 0.0431 -0.0177 -0.5996
16 F :fzzz -0.0482 -0.3090 0.0000 -0.2616 0.0000 -0.4786
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6664 -0.2020 0.2406 -2.4363 0.0688 -0.0000 0.0447
2 F :px 0.0085 -0.8896 -0.0344 3.9813 -0.6161 0.0000 3.1089
3 F :px -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948
4 F :dxz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881
5 F :dxz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237
6 F :fxxx -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363
7 F :fxyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363
8 F :fxzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870
Orbital 8
1 F :px 0.0658
2 F :px 0.5276
3 F :px -0.0931
4 F :dxz 0.7941
5 F :dxz -0.3522
6 F :fxxx -0.1318
7 F :fxyy -0.1318
8 F :fxzz -0.0179
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6664 -0.2020 0.2406 -2.4363 0.0688 0.0000 0.0447
2 F :py 0.0085 -0.8896 -0.0344 3.9813 -0.6161 -0.0000 3.1089
3 F :py -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948
4 F :dyz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881
5 F :dyz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237
6 F :fxxy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363
7 F :fyyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363
8 F :fyzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870
Orbital 8
1 F :py 0.0658
2 F :py 0.5276
3 F :py -0.0931
4 F :dyz 0.7941
5 F :dyz -0.3522
6 F :fxxy -0.1318
7 F :fyyy -0.1318
8 F :fyzz -0.0179
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0082 0.0169 0.8135
2 F :dxy 0.6607 0.0697 -0.3722
3 F :fxyz -0.0191 0.6733 -0.0355
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7030 0.0030 0.0106 0.0488 -0.1508 -0.0000 -0.2021
2 F :s -0.0137 0.7142 -0.3310 0.1586 -0.7933 -0.0000 -0.8288
3 F :s 0.0049 0.0019 -0.0025 -0.1931 -0.8161 0.0000 0.1865
4 F :s -0.0014 0.0573 -1.3426 -0.2115 8.0308 -0.0000 2.6388
5 F :pz -0.0043 0.1832 0.5757 -0.6304 0.1695 -0.0000 -0.9117
6 F :pz 0.0056 -0.0233 -0.0631 -0.3095 0.1648 0.0000 0.2958
7 F :pz 0.0028 -0.0386 1.1401 1.3160 -2.9971 0.0000 -1.2850
8 F :dxx 0.0010 0.0015 -0.0065 -0.0238 -0.0552 0.0011 0.0383
9 F :dyy 0.0010 0.0015 -0.0065 -0.0238 -0.0552 -0.0011 0.0383
10 F :dzz 0.0009 -0.0021 0.0080 -0.0133 -0.0748 0.0000 0.0027
11 F :dxx 0.0020 0.0038 0.0100 -0.0926 -0.6499 -0.3839 -0.1201
12 F :dyy 0.0020 0.0038 0.0100 -0.0926 -0.6499 0.3839 -0.1201
13 F :dzz 0.0006 -0.0023 -0.0250 -0.2739 -0.5943 -0.0000 0.9513
14 F :fxxz -0.0003 0.0005 0.0070 0.0181 -0.0038 -0.0045 -0.0367
15 F :fyyz -0.0003 0.0005 0.0070 0.0181 -0.0038 0.0045 -0.0367
16 F :fzzz -0.0000 0.0012 0.0118 0.0324 -0.0132 -0.0000 -0.0881
Orbital 8 9 10 11 12
1 F :s 0.4864 0.0860 -0.0000 -0.0167 -0.0000
2 F :s 2.3625 0.4268 -0.0000 0.0926 -0.0000
3 F :s -1.2308 -0.3735 -0.0000 -0.0679 0.0000
4 F :s 4.8804 -0.1559 0.0000 1.9459 -0.0000
5 F :pz 0.0701 -2.4688 0.0000 0.4448 -0.0000
6 F :pz 0.0105 5.2796 -0.0000 0.7043 0.0000
7 F :pz -1.5637 0.8507 -0.0000 -1.2013 0.0000
8 F :dxx -0.1436 -0.0220 0.1064 0.1743 0.4008
9 F :dyy -0.1436 -0.0220 -0.1064 0.1743 -0.4008
10 F :dzz -0.1314 -0.0618 -0.0000 -0.3964 0.0000
11 F :dxx -1.1465 -0.1672 -0.0129 -0.2915 -0.2400
12 F :dyy -1.1465 -0.1672 0.0129 -0.2915 0.2400
13 F :dzz -0.8437 -1.0997 -0.0000 0.4488 -0.0000
14 F :fxxz 0.0010 -0.1338 -0.3596 -0.1818 0.1146
15 F :fyyz 0.0010 -0.1338 0.3596 -0.1818 -0.1146
16 F :fzzz 0.0145 -0.3509 0.0000 -0.3337 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7627 -0.1960 -0.5702 -2.5061 -0.0000 -0.1873 -0.0795
2 F :px -0.0001 -0.8876 0.8041 4.3073 0.0000 0.5054 3.5244
3 F :px 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923
4 F :dxz 0.0010 0.0120 -0.0062 0.0048 0.0000 -0.7300 -0.0491
5 F :dxz 0.0022 -0.0193 1.0181 -0.3808 -0.0000 0.3621 0.0335
6 F :fxxx 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377
7 F :fxyy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377
8 F :fxzz 0.0011 0.0609 -0.0542 -0.3264 -0.0000 0.1766 -0.6586
Orbital 8
1 F :px 0.6397
2 F :px -2.1303
3 F :px -0.1709
4 F :dxz -0.4510
5 F :dxz 0.9164
6 F :fxxx 0.3430
7 F :fxyy 0.3430
8 F :fxzz -0.3234
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7627 -0.1960 -0.5702 -2.5061 0.0000 -0.1873 -0.0795
2 F :py -0.0001 -0.8876 0.8041 4.3073 -0.0000 0.5054 3.5244
3 F :py 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923
4 F :dyz 0.0010 0.0120 -0.0062 0.0048 -0.0000 -0.7300 -0.0491
5 F :dyz 0.0022 -0.0193 1.0181 -0.3808 0.0000 0.3621 0.0335
6 F :fxxy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377
7 F :fyyy 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377
8 F :fyzz 0.0011 0.0609 -0.0542 -0.3264 0.0000 0.1766 -0.6586
Orbital 8
1 F :py 0.6397
2 F :py -2.1303
3 F :py -0.1709
4 F :dyz -0.4510
5 F :dyz 0.9164
6 F :fxxy 0.3430
7 F :fyyy 0.3430
8 F :fyzz -0.3234
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0022 -0.2129 -0.8016
2 F :dxy 0.7679 0.0258 0.4801
3 F :fxyz 0.0090 0.7193 -0.2292
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:46:20 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3948
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3942
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.1737992840488687
Iter. 1: Coupled cluster CC2 energy : -199.1737719010288004
Iter. 2: Coupled cluster CC2 energy : -199.1769182231345496
Iter. 3: Coupled cluster CC2 energy : -199.1771757960430023
Iter. 4: Coupled cluster CC2 energy : -199.1771367756031452
Iter. 5: Coupled cluster CC2 energy : -199.1771378270502737
Iter. 6: Coupled cluster CC2 energy : -199.1771403668347489
Iter. 7: Coupled cluster CC2 energy : -199.1771402173434069
Iter. 8: Coupled cluster CC2 energy : -199.1771402122653001
CC2 energy converged to within 0.10D-07 is -199.177140212265
Final 2-norm of the CC vector function: 1.49613681D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6809809151
Total MP2 energy: -199.1737992840
Total CC2 energy: -199.1771402123
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0717697753 29.1643391406
2 1.1272379064 30.6737037665
3 1.1529145864 31.3724017713
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.105370436953933
@@ 1 2 -198.049902305886008
@@ 1 3 -198.024225625884867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1971 %
Double Excitation Contribution : 2.8029 %
||T1||/||T2|| : 5.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.686197 |
| 7 7 | 1 1 | 62 | | 0.686197 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034729 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034729 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.034796 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.034796 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.036247 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 6441 | 0.034590 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.036247 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | 6665 | -0.034590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3069 %
Double Excitation Contribution : 3.6931 %
||T1||/||T2|| : 5.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.601687 |
| 5 5 | 1 1 | 41 | | 0.294449 |
| 6 6 | 1 1 | 55 | | -0.493450 |
| 7 7 | 1 1 | 62 | | -0.493450 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.041924 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.044360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1524 %
Double Excitation Contribution : 3.8476 %
||T1||/||T2|| : 4.9991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.687011 |
| 2 2 | 1 1 | 27 | | -0.280912 |
| 3 3 | 1 1 | 34 | | -0.280912 |
| 6 6 | 1 1 | 55 | | 0.379532 |
| 7 7 | 1 1 | 62 | | 0.379532 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.040437 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.040437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039230
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9902444934 26.9459233715
2 1.0422686268 28.3615720535
3 1.1024214004 29.9984122872
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.186895718872080
@@ 1 2 -198.134871585477583
@@ 1 3 -198.074718811879251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3293 %
Double Excitation Contribution (+/-): 0.3058 % / 0.3649 %
||T1||/||T2|| : 12.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.231562 |
| 2 2 | 1 1 | 27 | | 0.258620 |
| 3 3 | 1 1 | 34 | | 0.258620 |
| 5 5 | 1 1 | 41 | | 0.211028 |
| 6 6 | 1 1 | 55 | | 0.610702 |
| 7 7 | 1 1 | 62 | | 0.610702 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0872 %
Double Excitation Contribution (+/-): 0.2897 % / 0.6231 %
||T1||/||T2|| : 10.4190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.200805 |
| 3 3 | 1 1 | 34 | | -0.200805 |
| 6 6 | 1 1 | 55 | | 0.673591 |
| 7 7 | 1 1 | 62 | | -0.673591 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.027054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0015 %
Double Excitation Contribution (+/-): 0.3177 % / 0.6808 %
||T1||/||T2|| : 9.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.860697 |
| 5 5 | 1 1 | 41 | | -0.417472 |
| 5 5 | 2 1 | 42 | | 0.229497 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025931 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.020796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019985
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4325095955 11.7691847774
2 0.8901992293 24.2235532515
3 1.1011214307 29.9630383137
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.744630616772980
@@ 2 2 -198.286940982980354
@@ 2 3 -198.076018781525818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3816 %
Double Excitation Contribution : 2.6184 %
||T1||/||T2|| : 6.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.945419 |
| 5 6 | 2 1 | 39 | | -0.270194 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.052650 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048717 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037360 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.032615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1637 %
Double Excitation Contribution : 3.8363 %
||T1||/||T2|| : 5.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.255407 |
| 5 6 | 2 1 | 39 | | 0.937533 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.048626 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.043291 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.046187 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2132 %
Double Excitation Contribution : 4.7868 %
||T1||/||T2|| : 4.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.967927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.051683 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.044525 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.059410 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.083799 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.071249 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.049770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3721327000 10.1262458775
2 0.8680872446 23.6218555418
3 1.0700989832 29.1188745751
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.805007512237438
@@ 2 2 -198.309052967619152
@@ 2 3 -198.107041229043574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.2468 % / 0.5935 %
||T1||/||T2|| : 10.8629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.945146 |
| 5 6 | 2 1 | 39 | | -0.299768 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.024735 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.023444 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.021332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7322 %
Double Excitation Contribution (+/-): 0.4102 % / 0.8576 %
||T1||/||T2|| : 8.8247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.282253 |
| 5 6 | 2 1 | 39 | | 0.931429 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030246 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.022836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2993 %
Double Excitation Contribution (+/-): 0.5983 % / 1.1024 %
||T1||/||T2|| : 7.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.960435 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.032769 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.037246 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.028633 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.041403 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.035402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026082
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4325095955 11.7691847774
2 0.8901992293 24.2235532515
3 1.1011214307 29.9630383137
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.744630616772980
@@ 3 2 -198.286940982980354
@@ 3 3 -198.076018781525818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3816 %
Double Excitation Contribution : 2.6184 %
||T1||/||T2|| : 6.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.945419 |
| 5 7 | 2 1 | 42 | | -0.270194 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048717 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037360 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.052650 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.032615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1637 %
Double Excitation Contribution : 3.8363 %
||T1||/||T2|| : 5.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.255407 |
| 5 7 | 2 1 | 42 | | 0.937533 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.043291 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.048626 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.046187 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2132 %
Double Excitation Contribution : 4.7868 %
||T1||/||T2|| : 4.4599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.967927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.051683 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.044525 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.049770 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.059410 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.083799 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.071249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043757
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3721327000 10.1262458775
2 0.8680872446 23.6218555418
3 1.0700989832 29.1188745751
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.805007512237466
@@ 3 2 -198.309052967619152
@@ 3 3 -198.107041229043602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1597 %
Double Excitation Contribution (+/-): 0.2468 % / 0.5935 %
||T1||/||T2|| : 10.8629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.945146 |
| 5 7 | 2 1 | 42 | | -0.299768 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.023444 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.024735 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.021332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7322 %
Double Excitation Contribution (+/-): 0.4102 % / 0.8576 %
||T1||/||T2|| : 8.8247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.282253 |
| 5 7 | 2 1 | 42 | | 0.931429 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030246 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.022836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2993 %
Double Excitation Contribution (+/-): 0.5983 % / 1.1024 %
||T1||/||T2|| : 7.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.960435 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.037246 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.032769 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.028633 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.041403 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.035402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026082
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0682014162 29.0672391500
2 1.0717699938 29.1643450866
3 1.2193716557 33.1807906167
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.108938796058055
@@ 4 2 -198.105370218441749
@@ 4 3 -197.957768556611171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0943 %
Double Excitation Contribution : 2.9057 %
||T1||/||T2|| : 5.7806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.682282 |
| 7 6 | 1 1 | 24 | | 0.682289 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.035372 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.035372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8558 %
Double Excitation Contribution : 3.1442 %
||T1||/||T2|| : 5.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.684994 |
| 7 6 | 1 1 | 24 | | 0.684989 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036340 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.036340 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.036184 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.036184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1514 %
Double Excitation Contribution : 4.8486 %
||T1||/||T2|| : 4.4300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.681431 |
| 3 2 | 1 1 | 7 | | 0.681387 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.061603 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | -0.052071 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.046225 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.061609 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | -0.052073 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.046227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044039
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0422682219 28.3615610365
2 1.0692460193 29.0956642469
3 1.2079311675 32.8694790984
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.134871990347079
@@ 4 2 -198.107894192938915
@@ 4 3 -197.969209044752347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0872 %
Double Excitation Contribution (+/-): 0.2897 % / 0.6231 %
||T1||/||T2|| : 10.4189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.200812 |
| 3 2 | 1 1 | 7 | | 0.200811 |
| 6 7 | 1 1 | 31 | | 0.673589 |
| 7 6 | 1 1 | 24 | | 0.673588 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005402 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004806 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005037 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006650 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004767 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005402 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006650 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004767 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005037 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.004853 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004302 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005326 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004805 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005326 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.004853 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004302 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004100 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.006457 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004454 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.006653 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.006653 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004454 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.006457 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.007637 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.004912 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.011163 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012125 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004948 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.007515 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | -0.003969 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004088 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004221 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.004975 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007481 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007557 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009204 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014308 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.013491 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.012746 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005129 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.004912 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.013491 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.007637 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.007515 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | -0.003969 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004088 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004221 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.005129 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.004976 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.007481 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007557 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009204 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.012746 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014308 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.011163 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012125 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004948 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006545 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006545 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006175 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009253 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007166 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.006175 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.009253 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.008130 |
| 6 5 3 1 | 4 13 1 1 | 17 13 | (-) 8809 | 0.003926 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007166 |
| 6 5 3 1 | 6 12 1 2 | 19 26 | (-) 9292 | 0.003926 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016242 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.016249 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.014570 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015918 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012713 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007831 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004673 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016242 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.016249 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.014570 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015918 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.010419 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.006520 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004145 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.008130 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.010419 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006521 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004145 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012713 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007831 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004673 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.005579 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.005579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.003822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9080 %
Double Excitation Contribution (+/-): 0.3424 % / 0.7496 %
||T1||/||T2|| : 9.5172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.689010 |
| 7 6 | 1 1 | 24 | | 0.689011 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | -0.005579 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.007386 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.004564 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | -0.004972 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | -0.007137 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004972 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005579 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.007138 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004972 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.004972 |
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1651 | 0.004500 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.005047 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004444 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.004444 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.007386 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.004564 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | -0.004444 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | 0.005047 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004444 |
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.008310 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.005084 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.005084 |
| 8 5 6 6 | 1 6 1 1 | 38 43 | (+) 2306 | -0.004548 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007090 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004861 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.008764 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.008764 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | -0.004861 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.007090 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008302 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005077 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012372 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012805 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005205 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.007787 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004236 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004362 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005173 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.007774 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007846 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009554 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017356 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014534 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014125 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.005767 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | -0.005077 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | -0.014534 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.008302 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | -0.007787 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | -0.004236 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.004362 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.005767 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | 0.005173 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | -0.007774 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | 0.007846 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | -0.009554 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.014125 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.017356 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012372 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | -0.012805 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | 0.005205 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.007015 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | -0.007015 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.006677 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.009931 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007647 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | 0.006677 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | -0.009931 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | -0.010323 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | -0.007647 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.017819 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017901 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.015798 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.017161 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.014069 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008510 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004977 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.017819 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.017901 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.015798 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.017161 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | -0.011482 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006959 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.010323 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.011482 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.006959 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | -0.014069 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.008510 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | -0.004977 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.008344 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.008345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.004180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution (+/-): 0.6937 % / 1.2392 %
||T1||/||T2|| : 7.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.674282 |
| 3 2 | 1 1 | 7 | | 0.674266 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.030024 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.030027 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.032001 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.032004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8301891841 22.5905968558
2 0.9092106249 24.7408796409
3 0.9972616309 27.1368693959
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.346951028155132
@@ 5 2 -198.267929587404524
@@ 5 3 -198.179878581380024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0858 %
Double Excitation Contribution : 2.9142 %
||T1||/||T2|| : 5.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.342769 |
| 3 7 | 1 1 | 63 | | 0.342769 |
| 5 1 | 1 2 | 15 | | 0.832901 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.052786 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.034583 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | -0.034583 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.055255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8479 %
Double Excitation Contribution : 3.1521 %
||T1||/||T2|| : 5.5430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693880 |
| 3 7 | 1 1 | 63 | | -0.693880 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.038708 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.038708 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | 1047 | -0.036255 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | 1054 | 0.036255 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059132 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.059132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1851 %
Double Excitation Contribution : 3.8149 %
||T1||/||T2|| : 5.0213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.579577 |
| 3 7 | 1 1 | 63 | | 0.579577 |
| 5 1 | 1 2 | 15 | | -0.478084 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.048358 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.048358 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.053456 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.043418 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.043418 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039064
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6851276765 18.6432724378
2 0.8526522193 23.2018471369
3 0.8869355196 24.1347431944
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.492012535775871
@@ 5 2 -198.324487992962531
@@ 5 3 -198.290204692623206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4121 %
Double Excitation Contribution (+/-): 0.1723 % / 0.4155 %
||T1||/||T2|| : 13.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.934851 |
| 5 1 | 2 2 | 16 | | -0.329926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003572 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004806 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008561 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.005555 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004544 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006526 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.003082 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.008688 |
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 970 | -0.003211 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006878 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004438 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004438 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014110 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.012721 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006453 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.005014 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003867 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008679 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008679 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.012377 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006469 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004462 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004462 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.006117 |
| 5 1 1 1 | 9 6 1 2 | 9 19 | (-) 1251 | 0.003123 |
| 5 1 1 1 | 2 6 2 2 | 16 19 | (-) 1258 | 0.003123 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.003614 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.005853 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006526 |
| 6 1 2 1 | 1 2 1 2 | 29 15 | (+) 995 | -0.003905 |
| 6 1 2 1 | 3 2 1 2 | 31 15 | (+) 997 | 0.003797 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010076 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005945 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003862 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007651 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009462 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003482 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004420 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004816 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (+) 1279 | -0.003422 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003347 |
| 1 1 5 1 | 13 1 1 1 | 55 1 | (+) 55 | 0.003632 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003862 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003795 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007651 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009462 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003482 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004420 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004816 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (+) 1286 | -0.003422 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003347 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003335 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004295 |
| 2 1 6 1 | 7 1 1 1 | 62 1 | (+) 62 | 0.003632 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004703 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | 0.003500 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003335 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004295 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003830 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005979 |
| 3 1 7 1 | 7 2 1 2 | 69 15 | (-) 1035 | 0.003150 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005647 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003202 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003260 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003221 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005647 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003202 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003260 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003221 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.003082 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009106 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.003187 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004109 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003400 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004176 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003997 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | -0.003253 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003344 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009384 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.012200 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.003641 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.003187 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004109 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003400 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004176 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003997 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | -0.003253 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003344 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009384 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.012200 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.003641 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.004175 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003875 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.004667 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006605 |
| 6 1 1 2 | 1 3 2 1 | 8 17 | (+) 5564 | -0.003650 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004963 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.007205 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.007973 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004275 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003273 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003273 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.004175 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003875 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.004667 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006605 |
| 7 1 1 3 | 1 3 2 1 | 8 20 | (+) 8642 | -0.003650 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004963 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.007205 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.007973 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004275 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003273 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.3650 % / 0.5317 %
||T1||/||T2|| : 10.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.688077 |
| 3 7 | 1 1 | 63 | | 0.688077 |
+-----------------------------------------------------------------------------+
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.019877 |
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.019877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9440 %
Double Excitation Contribution (+/-): 0.3563 % / 0.6997 %
||T1||/||T2|| : 9.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.698820 |
| 3 7 | 1 1 | 63 | | 0.698820 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.023572 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.023572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020552
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7355054895 20.0141224634
2 0.7836864110 21.3251920310
3 0.9807627944 26.6879132160
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.441634722762387
@@ 6 2 -198.393453801224382
@@ 6 3 -198.196377417910952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2154 %
Double Excitation Contribution : 3.7846 %
||T1||/||T2|| : 5.0421
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 | 15 | | 0.930421 |
| 5 2 | 2 1 | 16 | | -0.271187 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.065004 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.078191 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.050910 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044756 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.054405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5643 %
Double Excitation Contribution : 3.4357 %
||T1||/||T2|| : 5.3015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.966734 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.053105 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.050982 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051496 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044536 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038473 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.049363 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.040092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6118 %
Double Excitation Contribution : 3.3882 %
||T1||/||T2|| : 5.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.050164 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.049170 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.043301 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.050265 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.041972 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.042673 |
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.036847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036814
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6841886885 18.6177212738
2 0.7640221758 20.7901009712
3 0.9721574233 26.4537491568
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.492951523805914
@@ 6 2 -198.413118036443166
@@ 6 3 -198.204982789008227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9359 %
Double Excitation Contribution (+/-): 0.2810 % / 0.7831 %
||T1||/||T2|| : 9.6424
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 | 15 | | 0.944165 |
| 5 2 | 2 1 | 16 | | -0.291409 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030613 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.032810 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.021474 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.025845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.4053 % / 0.7635 %
||T1||/||T2|| : 9.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.983508 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.026610 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024844 |
| 6 1 1 1 | 1 7 2 2 | 8 20 | (+) 4760 | 0.023351 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.026719 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022009 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.022409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8567 %
Double Excitation Contribution (+/-): 0.3717 % / 0.7716 %
||T1||/||T2|| : 9.2985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.976086 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.024634 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024070 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.027271 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.023741 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021385
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7355054895 20.0141224634
2 0.7836864110 21.3251920310
3 0.9807627944 26.6879132160
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.441634722762416
@@ 7 2 -198.393453801224382
@@ 7 3 -198.196377417910981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2154 %
Double Excitation Contribution : 3.7846 %
||T1||/||T2|| : 5.0421
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 | 18 | | 0.930421 |
| 5 3 | 2 1 | 19 | | -0.271187 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.065004 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.050910 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.078191 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.054405 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5643 %
Double Excitation Contribution : 3.4357 %
||T1||/||T2|| : 5.3015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.966734 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.053105 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.050982 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051496 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038473 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044536 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.040092 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.049363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6118 %
Double Excitation Contribution : 3.3882 %
||T1||/||T2|| : 5.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.050164 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.049170 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.043301 |
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.036847 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.042673 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.041972 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.050265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036814
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6841886885 18.6177212738
2 0.7640221758 20.7901009712
3 0.9721574233 26.4537491568
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.492951523805914
@@ 7 2 -198.413118036443194
@@ 7 3 -198.204982789008227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9359 %
Double Excitation Contribution (+/-): 0.2810 % / 0.7831 %
||T1||/||T2|| : 9.6424
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 | 18 | | 0.944165 |
| 5 3 | 2 1 | 19 | | -0.291409 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030613 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.032810 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.025845 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.021474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8312 %
Double Excitation Contribution (+/-): 0.4053 % / 0.7635 %
||T1||/||T2|| : 9.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.983508 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.026610 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024844 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.026719 |
| 1 1 7 1 | 9 10 1 2 | 50 23 | (+) 6962 | 0.023351 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022009 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.022409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8567 %
Double Excitation Contribution (+/-): 0.3717 % / 0.7716 %
||T1||/||T2|| : 9.2985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.976086 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.024634 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024070 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.027271 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021505 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.023741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021385
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9092105241 24.7408768998
2 0.9095560254 24.7502784670
3 1.3811954053 37.5842388427
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.267929688136860
@@ 8 2 -198.267584186888769
@@ 8 3 -197.795944806964428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8480 %
Double Excitation Contribution : 3.1520 %
||T1||/||T2|| : 5.5431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.693817 |
| 3 6 | 1 1 | 24 | | 0.693944 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | -0.036260 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036254 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.038710 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.035508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9741 %
Double Excitation Contribution : 3.0259 %
||T1||/||T2|| : 5.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694000 |
| 3 6 | 1 1 | 24 | | -0.693936 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 3 1 1 | 10 9 | 562 | 0.036159 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | 569 | -0.036163 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.038571 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2181 %
Double Excitation Contribution : 4.7819 %
||T1||/||T2|| : 4.4623
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 | 14 | | 0.688728 |
| 7 2 | 1 1 | 7 | | 0.688879 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | -0.051008 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | -0.050997 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.059422 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.059411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.043735
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8869371680 24.1347880490
2 0.9105303582 24.7767914120
3 1.3681575293 37.2294601896
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.290203044249012
@@ 8 2 -198.266609854057322
@@ 8 3 -197.808982682961613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9441 %
Double Excitation Contribution (+/-): 0.3563 % / 0.6996 %
||T1||/||T2|| : 9.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698823 |
| 3 6 | 1 1 | 24 | | 0.698817 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010327 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010327 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017809 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017810 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005796 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.005285 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005796 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005286 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.018865 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.018865 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.008454 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.009178 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.008456 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009180 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009608 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007935 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006298 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007935 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009609 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007892 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007892 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012642 |
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | -0.004327 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.010257 |
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004327 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014165 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005362 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008833 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007182 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007600 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.010257 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004233 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004233 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012642 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004681 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005208 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005208 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004681 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007182 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007600 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007419 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008833 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.007008 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.018717 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.016480 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005581 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005115 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007436 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005039 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005426 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005486 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.004985 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004543 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004714 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004119 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.004833 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007082 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.004717 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.007008 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.018717 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016480 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005581 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007436 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005039 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005115 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.005486 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.004985 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004543 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005426 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004118 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004833 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004714 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.004717 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006298 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007419 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005161 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011658 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.005322 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004469 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004172 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004614 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.007176 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006948 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007506 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.014664 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012585 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014165 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.012717 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.005362 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005929 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005161 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012585 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005322 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004469 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004172 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004614 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007176 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006948 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007506 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005929 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.012717 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.014664 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.004110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8393 %
Double Excitation Contribution (+/-): 0.3882 % / 0.7725 %
||T1||/||T2|| : 9.2278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.700649 |
| 3 6 | 1 1 | 24 | | -0.700645 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010563 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010564 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.018268 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.018268 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006431 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005970 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006432 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005971 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.019489 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019489 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.009219 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.009999 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009219 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009998 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009932 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.008171 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.006701 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.008171 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009933 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.008063 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.008064 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015085 |
| 1 7 5 6 | 11 2 1 1 | 53 25 | (-) 1709 | 0.004402 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.011731 |
| 2 7 6 6 | 5 2 1 1 | 60 25 | (-) 1716 | -0.004402 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015236 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.006033 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.009081 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007772 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007829 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.011731 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004793 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004793 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015085 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | 0.004700 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005338 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005338 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.004700 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.007772 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.007828 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007633 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009081 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.007176 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.019310 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016931 |
| 6 7 1 5 | 1 2 1 1 | 1 32 | (-) 4228 | 0.004375 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005668 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005111 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007600 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005111 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004595 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.005582 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005058 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004595 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.004773 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.004326 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004773 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.005955 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.004313 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.007177 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.019310 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016931 |
| 7 6 1 5 | 1 2 1 1 | 1 32 | (-) 7144 | -0.004375 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.005668 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.007600 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005111 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005111 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.005582 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005058 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004595 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004595 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004325 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004773 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004773 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.006701 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.007633 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005222 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011849 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.005395 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004535 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.004696 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.007297 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.007058 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007626 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.015141 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.015202 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015236 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.013063 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.006033 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.006016 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005222 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015202 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.005395 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004535 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004696 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.007297 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.007058 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007626 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006016 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013063 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.015140 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.004309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1637 %
Double Excitation Contribution (+/-): 0.6435 % / 1.1928 %
||T1||/||T2|| : 7.3114
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 | 14 | | 0.697694 |
| 7 2 | 1 1 | 7 | | 0.697630 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.028558 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.030304 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.028562 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.030308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198155
Printed all double excitations greater than 0.027102
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.1771402122653001
Iter. 1: Coupled cluster CCSD energy : -199.1735893832489808
Iter. 2: Coupled cluster CCSD energy : -199.1793512123043968
Iter. 3: Coupled cluster CCSD energy : -199.1797717407224582
Iter. 4: Coupled cluster CCSD energy : -199.1798122043744570
Iter. 5: Coupled cluster CCSD energy : -199.1798206956953834
Iter. 6: Coupled cluster CCSD energy : -199.1798160144704184
Iter. 7: Coupled cluster CCSD energy : -199.1798147738961973
Iter. 8: Coupled cluster CCSD energy : -199.1798146371582448
Iter. 9: Coupled cluster CCSD energy : -199.1798145866958691
Iter. 10: Coupled cluster CCSD energy : -199.1798145834526110
CCSD energy converged to within 0.10D-07 is -199.179814583453
Final 2-norm of the CC vector function: 3.34159480D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.1771402123
Total CCSD energy: -199.1798145835
+--------------------------------------------+
! 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: 12175
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 1.0387175886 28.2649433898
2 1.0478929964 28.5146189373
3 1.0830338736 29.4708508478
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.141096994823329
@@ 1 2 -198.131921587003205
@@ 1 3 -198.096780709818916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0146 %
Double Excitation Contribution : 66.9854 %
||T1||/||T2|| : 0.7020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.402282 |
| 7 7 | 1 1 | 62 | | 0.402282 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.463167 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.284191 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.463167 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.284191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.114917
Printed all double excitations greater than 0.163689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9478 %
Double Excitation Contribution : 76.0522 %
||T1||/||T2|| : 0.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.122582 |
| 5 5 | 1 1 | 41 | | -0.358570 |
| 6 6 | 1 1 | 55 | | 0.206224 |
| 7 7 | 1 1 | 62 | | 0.206224 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.495629 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.292924 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.495629 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.292924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.097873
Printed all double excitations greater than 0.174416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5032 %
Double Excitation Contribution : 14.4968 %
||T1||/||T2|| : 2.4286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.630739 |
| 7 7 | 1 1 | 62 | | 0.630739 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.204567 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.102650 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.204567 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | 0.102650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.184936
Printed all double excitations greater than 0.076149
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.9887245763 26.9045643240
2 1.0430985847 28.3841563585
3 1.0994915908 29.9186881117
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.191090007134164
@@ 1 2 -198.136715998702698
@@ 1 3 -198.080322992696239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3275 %
Double Excitation Contribution (+/-): 0.2896 % / 0.3829 %
||T1||/||T2|| : 12.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.234819 |
| 2 2 | 1 1 | 27 | | 0.277176 |
| 3 3 | 1 1 | 34 | | 0.277176 |
| 5 5 | 1 1 | 41 | | 0.221574 |
| 6 6 | 1 1 | 55 | | 0.599687 |
| 7 7 | 1 1 | 62 | | 0.599687 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1299 %
Double Excitation Contribution (+/-): 0.2147 % / 0.6554 %
||T1||/||T2|| : 10.6739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.230121 |
| 3 3 | 1 1 | 34 | | -0.230121 |
| 6 6 | 1 1 | 55 | | 0.664247 |
| 7 7 | 1 1 | 62 | | -0.664247 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.028251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8970 %
Double Excitation Contribution (+/-): 0.2473 % / 0.8557 %
||T1||/||T2|| : 9.4689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.822380 |
| 5 5 | 1 1 | 41 | | -0.479358 |
| 5 5 | 2 1 | 42 | | 0.255765 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.022771 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.026051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021005
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.4319190478 11.7531151582
2 0.8939929601 24.3267859177
3 1.1057461791 30.0888841170
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.747895535620216
@@ 2 2 -198.285821623373636
@@ 2 3 -198.074068404394495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8705 %
Double Excitation Contribution : 3.1295 %
||T1||/||T2|| : 5.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.940821 |
| 5 6 | 2 1 | 39 | | -0.276242 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.065964 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.051656 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.043315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7295 %
Double Excitation Contribution : 4.2705 %
||T1||/||T2|| : 4.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.264494 |
| 5 6 | 2 1 | 39 | | 0.929801 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.041409 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.061819 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.047787 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.044345 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.051676 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.045516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5140 %
Double Excitation Contribution : 5.4860 %
||T1||/||T2|| : 4.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.961255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.052233 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | -0.047759 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.052490 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.106031 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.079355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194437
Printed all double excitations greater than 0.046844
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.3697555663 10.0615607789
2 0.8705606244 23.6891596287
3 1.0735172819 29.2118912143
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.810059017133028
@@ 2 2 -198.309253959048391
@@ 2 3 -198.106297301534482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.2061 % / 0.7329 %
||T1||/||T2|| : 10.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.941947 |
| 5 6 | 2 1 | 39 | | -0.307428 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.028223 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.024954 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7167 %
Double Excitation Contribution (+/-): 0.3175 % / 0.9658 %
||T1||/||T2|| : 8.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.293102 |
| 5 6 | 2 1 | 39 | | 0.922762 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.024595 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.026510 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.023955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2009 %
Double Excitation Contribution (+/-): 0.5023 % / 1.2968 %
||T1||/||T2|| : 7.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.951590 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.029283 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.038435 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029397 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.053666 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.040516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026826
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.4319190478 11.7531151582
2 0.8939929601 24.3267859177
3 1.1057461791 30.0888841170
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.747895535620216
@@ 3 2 -198.285821623373636
@@ 3 3 -198.074068404394495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8705 %
Double Excitation Contribution : 3.1295 %
||T1||/||T2|| : 5.5636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.940821 |
| 5 7 | 2 1 | 42 | | -0.276242 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.051656 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.043315 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.065964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7295 %
Double Excitation Contribution : 4.2705 %
||T1||/||T2|| : 4.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.264494 |
| 5 7 | 2 1 | 42 | | 0.929801 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.041409 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.047787 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.061819 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.044345 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.051676 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.045516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5140 %
Double Excitation Contribution : 5.4860 %
||T1||/||T2|| : 4.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.961255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.052233 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | -0.047759 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.052490 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.106031 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.079355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194437
Printed all double excitations greater than 0.046844
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.3697555663 10.0615607789
2 0.8705606244 23.6891596287
3 1.0735172819 29.2118912143
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.810059017133028
@@ 3 2 -198.309253959048391
@@ 3 3 -198.106297301534482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0610 %
Double Excitation Contribution (+/-): 0.2061 % / 0.7329 %
||T1||/||T2|| : 10.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.941947 |
| 5 7 | 2 1 | 42 | | -0.307428 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.024954 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.028223 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7167 %
Double Excitation Contribution (+/-): 0.3175 % / 0.9658 %
||T1||/||T2|| : 8.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.293102 |
| 5 7 | 2 1 | 42 | | 0.922762 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.024595 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.026510 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.023955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2009 %
Double Excitation Contribution (+/-): 0.5023 % / 1.2968 %
||T1||/||T2|| : 7.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.951590 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.038435 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.029283 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029397 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.053666 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.040516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026826
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 1.0387169921 28.2649271570
2 1.0702569209 29.1231722781
3 1.0830338956 29.4708514468
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.141097591368577
@@ 4 2 -198.109557662548212
@@ 4 3 -198.096780687807239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4800 %
Double Excitation Contribution : 77.5200 %
||T1||/||T2|| : 0.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.331953 |
| 7 6 | 1 1 | 24 | | -0.331953 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.764381 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.234505 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.234505 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.224605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.094826
Printed all double excitations greater than 0.176091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9754 %
Double Excitation Contribution : 3.0246 %
||T1||/||T2|| : 5.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.673680 |
| 7 6 | 1 1 | 24 | | 0.673680 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | 463 | -0.012148 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | 787 | -0.010774 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | 1057 | -0.010774 |
| 8 1 6 2 | 3 1 1 1 | 40 15 | 796 | -0.006990 |
| 8 1 6 2 | 3 6 1 1 | 40 20 | 1066 | -0.006990 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | 1629 | 0.012148 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | 1637 | -0.010774 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | 1648 | 0.010774 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | 1658 | -0.012004 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | 1661 | -0.011854 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | 1672 | 0.011854 |
| 4 5 2 6 | 3 6 1 1 | 17 43 | 2285 | -0.006990 |
| 1 5 3 6 | 11 6 1 1 | 28 43 | 2296 | 0.006990 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | 2029 | -0.011854 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | 2191 | 0.012004 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | 2353 | -0.011854 |
| 8 5 6 6 | 1 1 1 1 | 38 38 | 2036 | -0.006994 |
| 8 5 6 6 | 3 1 1 1 | 40 38 | 2038 | -0.007499 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | 2360 | -0.006994 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | 2362 | -0.007499 |
| 5 5 7 6 | 1 4 1 1 | 41 41 | 2201 | -0.006994 |
| 5 5 7 6 | 12 4 1 1 | 52 41 | 2212 | 0.006994 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | 2309 | -0.007499 |
| 5 5 7 6 | 12 6 1 1 | 52 43 | 2320 | 0.007499 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | -0.007098 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | 3855 | 0.010070 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | 3827 | 0.008115 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.007098 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | 3351 | -0.008115 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | 3386 | -0.010070 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | 3834 | 0.008115 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | 3358 | -0.008115 |
| 3 3 2 3 | 3 6 1 1 | 9 39 | 4331 | -0.007524 |
| 2 3 3 3 | 3 6 1 1 | 16 39 | 4338 | 0.007524 |
| 4 5 1 5 | 2 4 1 1 | 2 44 | 4509 | -0.007235 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | 4481 | -0.010568 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | 4514 | -0.026588 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | 4521 | -0.018831 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | 4522 | -0.007874 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | 4523 | -0.009341 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | 4524 | -0.007524 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | 4494 | -0.016773 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | 4495 | -0.017846 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.034078 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | 4507 | -0.029560 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.034078 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | 4957 | 0.010568 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | 4990 | 0.029560 |
| 4 6 1 6 | 1 3 2 1 | 4 57 | 4992 | 0.007235 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | 4997 | 0.018831 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | 4998 | 0.007874 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | 4999 | 0.009341 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | 5000 | -0.007524 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | 4970 | 0.016773 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | 4971 | 0.017846 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.034078 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.034078 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | 4983 | 0.026588 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | 5447 | -0.008141 |
| 4 6 6 1 | 3 1 1 1 | 41 1 | 5473 | -0.007251 |
| 4 6 6 1 | 1 1 1 2 | 39 8 | 5849 | -0.007289 |
| 1 6 7 1 | 11 1 1 1 | 52 1 | 5484 | 0.007251 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | 6351 | 0.008141 |
| 7 1 1 6 | 1 1 1 1 | 1 39 | 7485 | -0.007251 |
| 7 1 1 6 | 1 4 2 1 | 8 42 | 7654 | 0.007289 |
| 7 1 1 6 | 1 6 1 1 | 1 44 | 7755 | -0.007251 |
| 4 1 6 6 | 1 1 1 1 | 39 39 | 7523 | -0.007396 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | 7687 | -0.007396 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | 7793 | -0.007396 |
| 1 1 7 6 | 11 4 1 1 | 52 42 | 7698 | 0.007396 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | 8798 | -0.013812 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | 9274 | 0.013812 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | 8763 | -0.016702 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | 8805 | -0.012217 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | 9246 | 0.016702 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | 9281 | 0.013812 |
| 6 5 3 1 | 4 13 1 1 | 17 13 | 8809 | -0.007182 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | 9288 | 0.012217 |
| 6 5 3 1 | 6 12 1 2 | 19 26 | 9292 | 0.007182 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.034105 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | 8778 | -0.031742 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | 8781 | -0.007656 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | 8818 | -0.024940 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | 8819 | 0.013836 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | 8820 | -0.008388 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.034105 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | 9261 | 0.031742 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | 9264 | 0.007656 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | 9301 | 0.018776 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | 9302 | -0.011323 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | 9303 | 0.007339 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | 8791 | -0.013812 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | 8825 | -0.018776 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | 8826 | 0.011323 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | 8827 | -0.007339 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | 9308 | 0.024940 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | 9309 | -0.013836 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | 9310 | 0.008388 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.015407 |
| 2 1 7 5 | 2 2 1 1 | 32 44 | 9971 | -0.007783 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.015407 |
| 3 2 6 6 | 4 2 1 1 | 27 57 | 10447 | 0.007783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.006956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0346 %
Double Excitation Contribution : 21.9654 %
||T1||/||T2|| : 1.8848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.602563 |
| 7 6 | 1 1 | 24 | | 0.602563 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.390842 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.098059 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.098059 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.125519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.176674
Printed all double excitations greater than 0.093735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 1.0132384149 27.5716198050
2 1.0430997389 28.3841877634
3 1.0766294801 29.2965784334
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.166576168522170
@@ 4 2 -198.136714844593826
@@ 4 3 -198.103185103401870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8804 %
Double Excitation Contribution (+/-): 0.3024 % / 67.8172 %
||T1||/||T2|| : 0.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.395317 |
| 7 6 | 1 1 | 24 | | 0.395317 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.728151 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.219061 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.219061 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.177495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.112925
Printed all double excitations greater than 0.165069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1300 %
Double Excitation Contribution (+/-): 0.2147 % / 0.6554 %
||T1||/||T2|| : 10.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.230121 |
| 3 2 | 1 1 | 7 | | 0.230121 |
| 6 7 | 1 1 | 31 | | 0.664247 |
| 7 6 | 1 1 | 24 | | 0.664247 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005812 |
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.003944 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.004025 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.004059 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005362 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.004643 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.004782 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005812 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.004643 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.004782 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005362 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006103 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004382 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005842 |
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.003944 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.004025 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.004059 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005842 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006103 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004382 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004007 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (-) 2362 | -0.003764 |
| 5 5 7 6 | 1 6 1 1 | 41 43 | (-) 2309 | -0.003764 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.003887 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005022 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004195 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.003887 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004475 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004475 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004195 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005022 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006578 |
| 4 5 1 5 | 2 4 1 1 | 2 44 | (-) 4509 | 0.003758 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005425 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.009204 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.012092 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.003991 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.009298 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004245 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.004784 |
| 2 5 3 5 | 4 4 1 1 | 17 44 | (-) 4524 | 0.003736 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.004760 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008502 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.006661 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.008978 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.015563 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.014437 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.012684 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004150 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005425 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.014437 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006578 |
| 4 6 1 6 | 1 3 2 1 | 4 57 | (-) 4992 | 0.003758 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.009298 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004245 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.004784 |
| 3 6 2 6 | 6 3 1 1 | 12 57 | (-) 5000 | -0.003736 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004150 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.004760 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008502 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.006661 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.008978 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.012684 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.015563 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.009204 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.012092 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.003991 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004621 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004621 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004308 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004308 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004119 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008074 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006136 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004119 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008074 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.006828 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006136 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.014406 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.015929 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.012172 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.015310 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.011524 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.006813 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004476 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.014406 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.015929 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.012172 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.015310 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.008082 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005170 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.006828 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.008082 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005170 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.011524 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.006813 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004476 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.004802 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.003752 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.004802 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.003752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.003731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7956 %
Double Excitation Contribution (+/-): 0.2474 % / 2.9570 %
||T1||/||T2|| : 5.4961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.669281 |
| 7 6 | 1 1 | 24 | | 0.669281 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.134958 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.038426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035802
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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 0.8298328005 22.5808991642
2 0.9118343624 24.8122751712
3 1.0050954620 27.3500387838
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.349981782961265
@@ 5 2 -198.267980221050180
@@ 5 3 -198.174719121465188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5120 %
Double Excitation Contribution : 3.4880 %
||T1||/||T2|| : 5.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.331494 |
| 3 7 | 1 1 | 63 | | 0.331494 |
| 5 1 | 1 2 | 15 | | 0.836695 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.066465 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.038821 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.061338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6204 %
Double Excitation Contribution : 3.3796 %
||T1||/||T2|| : 5.3469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.692129 |
| 3 7 | 1 1 | 63 | | -0.692129 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.038565 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.038565 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059517 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.059517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8766 %
Double Excitation Contribution : 4.1234 %
||T1||/||T2|| : 4.8220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.585470 |
| 3 7 | 1 1 | 63 | | 0.585470 |
| 5 1 | 1 2 | 15 | | -0.456208 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.046100 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.046100 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.041815 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051190 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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 0.6771993586 18.4275319339
2 0.8529980316 23.2112571673
3 0.8888651330 24.1872506460
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.502615224840866
@@ 5 2 -198.326816551887106
@@ 5 3 -198.290949450411148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3080 %
Double Excitation Contribution (+/-): 0.1510 % / 0.5410 %
||T1||/||T2|| : 11.9792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.931039 |
| 5 1 | 2 2 | 16 | | -0.337533 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003759 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007271 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009182 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.006975 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004018 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.006759 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004523 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.003863 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003587 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010105 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006072 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005915 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005915 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013645 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.010882 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004238 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006620 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004578 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003525 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.008823 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.008823 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.014800 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008171 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004375 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004375 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.007991 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003758 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004769 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006819 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.003910 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | -0.003430 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.006759 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009841 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007241 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005176 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.007590 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.009843 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003730 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003791 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004622 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003509 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005176 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004358 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.007590 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.009843 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003730 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003791 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004622 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003509 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.004963 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004479 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.004963 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003710 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.009296 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005247 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003678 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003744 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005247 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003678 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003744 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.009621 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003458 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004649 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004107 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003860 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009574 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.013458 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.004883 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003564 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004649 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004107 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003860 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009574 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003564 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.013458 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.004883 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007883 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005167 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003581 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008281 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006186 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.004581 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.003975 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004319 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.005038 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006307 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008108 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005298 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.004414 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004165 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004165 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007883 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005167 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003581 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008281 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006186 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.004581 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.003975 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004319 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.005038 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006307 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008108 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005298 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004165 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.004414 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.003328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1139 %
Double Excitation Contribution (+/-): 0.3099 % / 0.5762 %
||T1||/||T2|| : 10.5763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.686163 |
| 3 7 | 1 1 | 63 | | 0.686163 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.019753 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.019753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9542 %
Double Excitation Contribution (+/-): 0.2743 % / 0.7715 %
||T1||/||T2|| : 9.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.697696 |
| 3 7 | 1 1 | 63 | | 0.697696 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.021700 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.021700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020452
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.7268541306 19.7787070118
2 0.7872620559 21.4224902761
3 0.9823859070 26.7320803573
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.452960452873782
@@ 6 2 -198.392552527586844
@@ 6 3 -198.197428676473777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9129 %
Double Excitation Contribution : 6.0871 %
||T1||/||T2|| : 3.9279
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 | 15 | | 0.920030 |
| 5 2 | 2 1 | 16 | | -0.279193 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079963 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.125735 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.065871 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.049461 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193817
Printed all double excitations greater than 0.049344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3184 %
Double Excitation Contribution : 3.6816 %
||T1||/||T2|| : 5.1149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.967775 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.053786 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.049348 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.050416 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046019 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.056560 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.040743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1632 %
Double Excitation Contribution : 3.8368 %
||T1||/||T2|| : 5.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.961699 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.048032 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.045942 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.046116 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.040263 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.056019 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.042164 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039176
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.6792618016 18.4836538629
2 0.7673792169 20.8814507056
3 0.9725456018 26.4643120315
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.500552781836689
@@ 6 2 -198.412435366559578
@@ 6 3 -198.207268981683370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6547 %
Double Excitation Contribution (+/-): 0.2180 % / 1.1273 %
||T1||/||T2|| : 8.5635
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 | 15 | | 0.939422 |
| 5 2 | 2 1 | 16 | | -0.299679 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037183 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.046488 |
| 6 1 2 2 | 4 9 1 1 | 32 23 | (-) 1550 | -0.023491 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025178 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.033020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.3180 % / 0.8077 %
||T1||/||T2|| : 9.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.982029 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.027549 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.024198 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.024928 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024715 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.024390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8082 %
Double Excitation Contribution (+/-): 0.2930 % / 0.8988 %
||T1||/||T2|| : 9.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.972839 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.023775 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.022351 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.022549 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.024711 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.025715 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021834
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.7268541306 19.7787070118
2 0.7872620559 21.4224902761
3 0.9823859070 26.7320803573
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.452960452873782
@@ 7 2 -198.392552527586844
@@ 7 3 -198.197428676473777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9129 %
Double Excitation Contribution : 6.0871 %
||T1||/||T2|| : 3.9279
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 | 18 | | 0.920030 |
| 5 3 | 2 1 | 19 | | -0.279193 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079963 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.065871 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.125735 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.049461 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193817
Printed all double excitations greater than 0.049344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3184 %
Double Excitation Contribution : 3.6816 %
||T1||/||T2|| : 5.1149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.967775 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.053786 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.049348 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.050416 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046019 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.040743 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.056560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1632 %
Double Excitation Contribution : 3.8368 %
||T1||/||T2|| : 5.0063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.961699 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.048032 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.046116 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.045942 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.040263 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043701 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.042164 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.056019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039176
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.6792618016 18.4836538629
2 0.7673792169 20.8814507056
3 0.9725456018 26.4643120315
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.500552781836689
@@ 7 2 -198.412435366559578
@@ 7 3 -198.207268981683370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6547 %
Double Excitation Contribution (+/-): 0.2180 % / 1.1273 %
||T1||/||T2|| : 8.5635
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 | 18 | | 0.939422 |
| 5 3 | 2 1 | 19 | | -0.299679 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037183 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.046488 |
| 3 1 7 3 | 6 11 1 1 | 68 28 | (-) 1931 | -0.023491 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.033020 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8743 %
Double Excitation Contribution (+/-): 0.3180 % / 0.8077 %
||T1||/||T2|| : 9.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.982029 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.027549 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.024198 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.024928 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024715 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.024390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8082 %
Double Excitation Contribution (+/-): 0.2930 % / 0.8988 %
||T1||/||T2|| : 9.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.972839 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.023775 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.022549 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.022351 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.024711 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023774 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.025715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021834
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.9118338342 24.8122607974
2 0.9118551952 24.8128420593
3 1.2089253637 32.8965325530
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.267980749277797
@@ 8 2 -198.267959388293065
@@ 8 3 -197.970889219745402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6202 %
Double Excitation Contribution : 3.3798 %
||T1||/||T2|| : 5.3468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.692137 |
| 3 6 | 1 1 | 24 | | 0.692122 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.038566 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196591
Printed all double excitations greater than 0.036768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6528 %
Double Excitation Contribution : 3.3472 %
||T1||/||T2|| : 5.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.691924 |
| 3 6 | 1 1 | 24 | | -0.691925 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.038688 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.038688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0503 %
Double Excitation Contribution : 98.9497 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.030869 |
| 3 6 | 1 1 | 24 | | -0.030869 |
| 6 3 | 1 1 | 14 | | 0.064511 |
| 7 2 | 1 1 | 7 | | -0.064511 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.644376 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.644376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9169
Printed all single excitations greater than 0.020497
Printed all double excitations greater than 0.198947
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.8888657067 24.1872662569
2 0.9127298513 24.8366426636
3 1.2132170173 33.0133143870
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.290948876722894
@@ 8 2 -198.267084732155240
@@ 8 3 -197.966597566180837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9543 %
Double Excitation Contribution (+/-): 0.2743 % / 0.7715 %
||T1||/||T2|| : 9.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.697696 |
| 3 6 | 1 1 | 24 | | 0.697696 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.009761 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009761 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.017551 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017551 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.004694 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004139 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.004694 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004139 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.019361 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019361 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.007699 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.008918 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.007699 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.008918 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008257 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006010 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006010 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008257 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.006585 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.006585 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.011129 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.007250 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.011614 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.004529 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.007891 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005753 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006430 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007250 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.011129 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005043 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005043 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005753 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006430 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006521 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.007891 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005242 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004527 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.017518 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.014355 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.012029 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.005181 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.005740 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006053 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005387 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005614 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005162 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005971 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007328 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.004807 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004686 |
| 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | 0.004138 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005177 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.006254 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004261 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005338 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.004624 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007121 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005302 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005242 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004527 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.017518 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014355 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.012029 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.005740 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.005181 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006053 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.005614 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005162 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005387 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.007328 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.004807 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004686 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005971 |
| 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.004138 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006254 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004261 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005338 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005177 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.004624 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005302 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006521 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.005836 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011363 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006645 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.004744 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004732 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.004334 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.008061 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006251 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007221 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.016609 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013659 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.011614 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.013413 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | -0.004529 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005037 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005836 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.013659 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006645 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004744 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004732 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.004334 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008061 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006251 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007221 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005037 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013413 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.016609 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.004090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8672 %
Double Excitation Contribution (+/-): 0.3061 % / 0.8267 %
||T1||/||T2|| : 9.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.699672 |
| 3 6 | 1 1 | 24 | | -0.699672 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.009707 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009707 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.017722 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.017722 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.005307 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004864 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005307 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004864 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.019570 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.019570 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.008366 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.009948 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.008366 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.009948 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.008655 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006212 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006212 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008655 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007126 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007126 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.014045 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008482 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.012502 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005250 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008044 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006304 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006336 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.008482 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.004544 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004544 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.014045 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005188 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005188 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006304 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006336 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006670 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008044 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005076 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004536 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.017621 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.014343 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.006049 |
| 6 7 1 5 | 1 2 1 1 | 1 32 | (-) 4228 | 0.004338 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006321 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005454 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.005711 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005454 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.004929 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.007950 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005051 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004929 |
| 6 8 1 6 | 2 2 2 1 | 9 39 | (-) 4614 | -0.004281 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005369 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.005567 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005369 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.010275 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.007095 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.007255 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.006775 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.005761 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.006277 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005076 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004536 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.017621 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.014343 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.006049 |
| 7 6 1 5 | 1 2 1 1 | 1 32 | (-) 7144 | -0.004338 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006321 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.005711 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005454 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005454 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.007950 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005051 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004929 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.004929 |
| 7 5 1 6 | 2 5 2 1 | 9 42 | (-) 7692 | 0.004281 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.005567 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005369 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005369 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007095 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.006277 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006775 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006670 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.005912 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.011326 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006698 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.004828 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004842 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.008272 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006158 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007128 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.017140 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.016889 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.012502 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.013588 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005250 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005114 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.005912 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.016889 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006698 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.004828 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004842 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.008272 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006158 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007128 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005114 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.013588 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017140 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.004257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7098 %
Double Excitation Contribution (+/-): 0.3143 % / 94.9759 %
||T1||/||T2|| : 0.2223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.046610 |
| 3 6 | 1 1 | 24 | | 0.046610 |
| 6 3 | 1 1 | 14 | | 0.143928 |
| 7 2 | 1 1 | 7 | | 0.143928 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.631360 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.631361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.043404
Printed all double excitations greater than 0.195233
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.1798145834526110
Iter. 1: Coupled cluster CC3 energy : -199.1925226592721287
Iter. 2: Coupled cluster CC3 energy : -199.1921319660776248
Iter. 3: Coupled cluster CC3 energy : -199.1924086700663281
Iter. 4: Coupled cluster CC3 energy : -199.1924237914800244
Iter. 5: Coupled cluster CC3 energy : -199.1924162368205486
Iter. 6: Coupled cluster CC3 energy : -199.1924160724040007
Iter. 7: Coupled cluster CC3 energy : -199.1924162523451969
Iter. 8: Coupled cluster CC3 energy : -199.1924161101647428
Iter. 9: Coupled cluster CC3 energy : -199.1924161314038315
Iter. 10: Coupled cluster CC3 energy : -199.1924161253039074
CC3 energy converged to within 0.10D-07 is -199.192416125304
Final 2-norm of the CC vector function: 2.13429536D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.1798145835
Total CC3 energy: -199.1924161253
+--------------------------------------------+
! 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: 12175
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= 1.083034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8756988920 23.8289790035
2 0.8966972019 24.4003720807
3 1.0762418125 29.2860294627
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.316717233265706
@@ 1 2 -198.295718923409993
@@ 1 3 -198.116174312806294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5114 %
Double Excitation Contribution : 98.4886 %
||T1||/||T2|| : 0.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.085597 |
| 7 7 | 1 1 | 62 | | 0.085597 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.580049 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.343298 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.580049 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.343298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.024588
Printed all double excitations greater than 0.198483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9844 %
Double Excitation Contribution : 95.0156 %
||T1||/||T2|| : 0.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.184783 |
| 5 5 | 2 1 | 42 | | 0.046972 |
| 6 6 | 1 1 | 55 | | 0.077131 |
| 7 7 | 1 1 | 62 | | 0.077131 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.562614 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332436 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.562614 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.044652
Printed all double excitations greater than 0.194952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0325 %
Double Excitation Contribution : 3.9675 %
||T1||/||T2|| : 4.9199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.673033 |
| 7 7 | 1 1 | 62 | | 0.673033 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.044412 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.044412 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042874 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042874 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046276 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039837
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= 1.076242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875918 23.834953
2 0.896896 24.405772
3 1.076234 29.285824
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.116181849620261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5150 %
Double Excitation Contribution : 98.4850 %
||T1||/||T2|| : 0.1240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.085703 |
| 7 7 | 1 1 | 62 | | 0.085703 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.579991 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.343330 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.579991 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.343330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.024617
Printed all double excitations greater than 0.198479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9890 %
Double Excitation Contribution : 95.0110 %
||T1||/||T2|| : 0.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.184855 |
| 5 5 | 2 1 | 42 | | 0.046992 |
| 6 6 | 1 1 | 55 | | 0.077180 |
| 7 7 | 1 1 | 62 | | 0.077180 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.562554 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332470 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.562554 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.044672
Printed all double excitations greater than 0.194947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0318 %
Double Excitation Contribution : 3.9682 %
||T1||/||T2|| : 4.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.673030 |
| 7 7 | 1 1 | 62 | | 0.673030 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.044412 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.044412 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.042874 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042874 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.046310 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.046310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
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= 0.896896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881447 23.985389
2 0.901874 24.541253
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= 0.901874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881300 23.981396
2 0.901744 24.537708
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= 0.901744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881304 23.981493
2 0.901747 24.537794
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.290668774277975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6123 %
Double Excitation Contribution : 98.3877 %
||T1||/||T2|| : 0.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.088487 |
| 7 7 | 1 1 | 62 | | 0.088487 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578519 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.344085 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578519 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.344085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.025395
Printed all double excitations greater than 0.198381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1583 %
Double Excitation Contribution : 94.8417 %
||T1||/||T2|| : 0.2332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.187385 |
| 5 5 | 2 1 | 42 | | 0.047572 |
| 6 6 | 1 1 | 55 | | 0.079171 |
| 7 7 | 1 1 | 62 | | 0.079171 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561096 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | -0.332924 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.561096 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.332924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.045424
Printed all double excitations greater than 0.194773
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881903 23.997801
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881887 23.997359
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.310529382431554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6189 %
Double Excitation Contribution : 98.3811 %
||T1||/||T2|| : 0.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.088672 |
| 7 7 | 1 1 | 62 | | 0.088672 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578385 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | 3125 | 0.344151 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578385 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | 4733 | -0.344151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.025447
Printed all double excitations greater than 0.198375
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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= 1.099492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9908141769 26.9614252486
2 1.0445499789 28.4236508019
3 1.0982656533 29.8853286566
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.201601948393858
@@ 1 2 -198.147866146421052
@@ 1 3 -198.094150472003861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1998 %
Double Excitation Contribution (+/-): 0.3505 % / 0.4497 %
||T1||/||T2|| : 11.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.237105 |
| 2 2 | 1 1 | 27 | | 0.278242 |
| 3 3 | 1 1 | 34 | | 0.278242 |
| 5 5 | 1 1 | 41 | | 0.224112 |
| 6 6 | 1 1 | 55 | | 0.597827 |
| 7 7 | 1 1 | 62 | | 0.597827 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9552 %
Double Excitation Contribution (+/-): 0.2605 % / 0.7843 %
||T1||/||T2|| : 9.7319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.232029 |
| 3 3 | 1 1 | 34 | | -0.232029 |
| 6 6 | 1 1 | 55 | | 0.662910 |
| 7 7 | 1 1 | 62 | | -0.662910 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.2999 % / 1.0667 %
||T1||/||T2|| : 8.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.808067 |
| 5 5 | 1 1 | 41 | | -0.499202 |
| 5 5 | 2 1 | 42 | | 0.261470 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025463 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023380
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= 1.098266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990812 26.961370
2 1.044548 28.423585
3 1.098264 29.885289
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 -198.094151946409511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1998 %
Double Excitation Contribution (+/-): 0.3505 % / 0.4497 %
||T1||/||T2|| : 11.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.237105 |
| 2 2 | 1 1 | 27 | | 0.278242 |
| 3 3 | 1 1 | 34 | | 0.278242 |
| 5 5 | 1 1 | 41 | | 0.224112 |
| 6 6 | 1 1 | 55 | | 0.597827 |
| 7 7 | 1 1 | 62 | | 0.597827 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9552 %
Double Excitation Contribution (+/-): 0.2605 % / 0.7843 %
||T1||/||T2|| : 9.7319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.232029 |
| 3 3 | 1 1 | 34 | | -0.232029 |
| 6 6 | 1 1 | 55 | | 0.662910 |
| 7 7 | 1 1 | 62 | | -0.662910 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.2999 % / 1.0667 %
||T1||/||T2|| : 8.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.808067 |
| 5 5 | 1 1 | 41 | | -0.499203 |
| 5 5 | 2 1 | 42 | | 0.261470 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.025463 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.029582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023380
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= 1.044548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990766 26.960109
2 1.044506 28.422458
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.147909972746817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2013 %
Double Excitation Contribution (+/-): 0.3498 % / 0.4490 %
||T1||/||T2|| : 11.1444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.237106 |
| 2 2 | 1 1 | 27 | | 0.278204 |
| 3 3 | 1 1 | 34 | | 0.278204 |
| 5 5 | 1 1 | 41 | | 0.224105 |
| 6 6 | 1 1 | 55 | | 0.597853 |
| 7 7 | 1 1 | 62 | | 0.597853 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9573 %
Double Excitation Contribution (+/-): 0.2599 % / 0.7827 %
||T1||/||T2|| : 9.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.231973 |
| 3 3 | 1 1 | 34 | | -0.231973 |
| 6 6 | 1 1 | 55 | | 0.662938 |
| 7 7 | 1 1 | 62 | | -0.662938 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020422
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990723 26.958946
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.201693042287644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2029 %
Double Excitation Contribution (+/-): 0.3488 % / 0.4482 %
||T1||/||T2|| : 11.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.237100 |
| 2 2 | 1 1 | 27 | | 0.278169 |
| 3 3 | 1 1 | 34 | | 0.278169 |
| 5 5 | 1 1 | 41 | | 0.224091 |
| 6 6 | 1 1 | 55 | | 0.597879 |
| 7 7 | 1 1 | 62 | | 0.597879 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.023626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017856
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.105746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4311353914 11.7317907814
2 0.8931112352 24.3027929630
3 1.1039778432 30.0407652514
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.761280733920955
@@ 2 2 -198.299304890111785
@@ 2 3 -198.088438282074094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3370 %
Double Excitation Contribution : 3.6630 %
||T1||/||T2|| : 5.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.937277 |
| 5 6 | 2 1 | 39 | | -0.278563 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075713 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057610 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4317 %
Double Excitation Contribution : 5.5683 %
||T1||/||T2|| : 4.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.267890 |
| 5 6 | 2 1 | 39 | | 0.921799 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048845 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076160 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060604 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051356 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056881 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.054028 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.051509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3929 %
Double Excitation Contribution : 7.6071 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.951899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060287 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063782 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139188 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.094128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055162
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= 1.103978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431136 11.731807
2 0.893109 24.302735
3 1.103975 30.040675
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.088441609274184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3370 %
Double Excitation Contribution : 3.6630 %
||T1||/||T2|| : 5.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.937278 |
| 5 6 | 2 1 | 39 | | -0.278560 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075713 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057610 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4317 %
Double Excitation Contribution : 5.5683 %
||T1||/||T2|| : 4.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.267882 |
| 5 6 | 2 1 | 39 | | 0.921801 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048844 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.076160 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060604 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051357 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056881 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.054028 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.051509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3929 %
Double Excitation Contribution : 7.6071 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.951899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.060287 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063782 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139188 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.094128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055162
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= 0.893109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431266 11.735354
2 0.893049 24.301098
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.299367189153315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3583 %
Double Excitation Contribution : 3.6417 %
||T1||/||T2|| : 5.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.937502 |
| 5 6 | 2 1 | 39 | | -0.278203 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075359 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057412 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5085 %
Double Excitation Contribution : 5.4915 %
||T1||/||T2|| : 4.1485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.267263 |
| 5 6 | 2 1 | 39 | | 0.922428 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.048431 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075286 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.059772 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.051076 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.056709 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053593 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.050929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046868
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431542 11.742861
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431542 11.742859
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.760873995238313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3988 %
Double Excitation Contribution : 3.6012 %
||T1||/||T2|| : 5.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.937913 |
| 5 6 | 2 1 | 39 | | -0.277572 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.074672 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.057025 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.045533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037953
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.073517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3693775921 10.0512755769
2 0.8701822045 23.6788622993
3 1.0722475587 29.1773402872
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.823038533215907
@@ 2 2 -198.322233920803711
@@ 2 3 -198.120168566634021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8988 %
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
||T1||/||T2|| : 9.4766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.940008 |
| 5 6 | 2 1 | 39 | | -0.310581 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032617 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027724 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3152 %
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
||T1||/||T2|| : 7.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.298583 |
| 5 6 | 2 1 | 39 | | 0.918545 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026331 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.031223 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030370 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027607 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4547 %
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
||T1||/||T2|| : 6.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.950543 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.034328 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.049652 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.036599 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.070223 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031908
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= 1.072248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369377 10.051262
2 0.870179 23.678762
3 1.072242 29.177198
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.120173787077789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8987 %
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
||T1||/||T2|| : 9.4766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.940009 |
| 5 6 | 2 1 | 39 | | -0.310578 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032617 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027724 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3152 %
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
||T1||/||T2|| : 7.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.298577 |
| 5 6 | 2 1 | 39 | | 0.918548 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026331 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.031223 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030370 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027607 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4547 %
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
||T1||/||T2|| : 6.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.950545 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.034328 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.049651 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.036599 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.070223 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.048121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031908
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= 0.870179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369495 10.054470
2 0.870092 23.676408
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.322324100147540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9053 %
Double Excitation Contribution (+/-): 0.2345 % / 0.8602 %
||T1||/||T2|| : 9.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.940166 |
| 5 6 | 2 1 | 39 | | -0.310221 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032451 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027634 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3376 %
Double Excitation Contribution (+/-): 0.4118 % / 1.2505 %
||T1||/||T2|| : 7.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.297936 |
| 5 6 | 2 1 | 39 | | 0.918938 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.026097 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.030824 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.030185 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.027460 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369783 10.062316
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369783 10.062318
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.822632730156897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9196 %
Double Excitation Contribution (+/-): 0.2320 % / 0.8483 %
||T1||/||T2|| : 9.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.940478 |
| 5 6 | 2 1 | 39 | | -0.309532 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.032070 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.027430 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020788
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 1.105746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4311353914 11.7317907814
2 0.8931112352 24.3027929630
3 1.1039778432 30.0407652514
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.761280733920955
@@ 3 2 -198.299304890111785
@@ 3 3 -198.088438282074094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3370 %
Double Excitation Contribution : 3.6630 %
||T1||/||T2|| : 5.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.937277 |
| 5 7 | 2 1 | 42 | | -0.278563 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057610 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045742 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4317 %
Double Excitation Contribution : 5.5683 %
||T1||/||T2|| : 4.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.267890 |
| 5 7 | 2 1 | 42 | | 0.921799 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048845 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060604 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076160 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051356 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056881 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.051509 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.054028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3929 %
Double Excitation Contribution : 7.6071 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.951899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060287 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063782 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139188 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.094128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055162
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= 1.103978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431136 11.731807
2 0.893109 24.302735
3 1.103975 30.040675
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.088441609274184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3370 %
Double Excitation Contribution : 3.6630 %
||T1||/||T2|| : 5.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.937278 |
| 5 7 | 2 1 | 42 | | -0.278560 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057610 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045742 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4317 %
Double Excitation Contribution : 5.5683 %
||T1||/||T2|| : 4.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.267882 |
| 5 7 | 2 1 | 42 | | 0.921801 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048844 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060604 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.076160 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051357 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056881 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.051509 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.054028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3929 %
Double Excitation Contribution : 7.6071 %
||T1||/||T2|| : 3.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.951899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.060287 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063782 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139188 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.094128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055162
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= 0.893109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431266 11.735354
2 0.893049 24.301098
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.299367189153287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3583 %
Double Excitation Contribution : 3.6417 %
||T1||/||T2|| : 5.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.937502 |
| 5 7 | 2 1 | 42 | | -0.278203 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057412 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045670 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5085 %
Double Excitation Contribution : 5.4915 %
||T1||/||T2|| : 4.1485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.267263 |
| 5 7 | 2 1 | 42 | | 0.922428 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.048431 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.059772 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075286 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.051076 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.056709 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.050929 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046868
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431542 11.742861
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431542 11.742859
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.760873995238285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3988 %
Double Excitation Contribution : 3.6012 %
||T1||/||T2|| : 5.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.937913 |
| 5 7 | 2 1 | 42 | | -0.277572 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.057025 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.045533 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.074672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037953
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 1.073517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3693775921 10.0512755769
2 0.8701822045 23.6788622993
3 1.0722475587 29.1773402872
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.823038533215879
@@ 3 2 -198.322233920803711
@@ 3 3 -198.120168566634021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8988 %
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
||T1||/||T2|| : 9.4766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.940008 |
| 5 7 | 2 1 | 42 | | -0.310581 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027724 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032617 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3152 %
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
||T1||/||T2|| : 7.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.298583 |
| 5 7 | 2 1 | 42 | | 0.918545 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.031223 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026331 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030370 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027607 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4547 %
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
||T1||/||T2|| : 6.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.950543 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.049652 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.034328 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.036599 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.070223 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031908
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= 1.072248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369377 10.051262
2 0.870179 23.678762
3 1.072242 29.177198
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.120173787077789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8987 %
Double Excitation Contribution (+/-): 0.2357 % / 0.8656 %
||T1||/||T2|| : 9.4766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.940009 |
| 5 7 | 2 1 | 42 | | -0.310578 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027724 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032617 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3152 %
Double Excitation Contribution (+/-): 0.4176 % / 1.2672 %
||T1||/||T2|| : 7.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.298577 |
| 5 7 | 2 1 | 42 | | 0.918548 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.031223 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026331 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030370 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027607 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4547 %
Double Excitation Contribution (+/-): 0.7136 % / 1.8317 %
||T1||/||T2|| : 6.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.950545 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.049651 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.034328 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.036599 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.070223 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.048121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031908
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= 0.870179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369495 10.054470
2 0.870092 23.676408
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.322324100147540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9053 %
Double Excitation Contribution (+/-): 0.2345 % / 0.8602 %
||T1||/||T2|| : 9.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.940166 |
| 5 7 | 2 1 | 42 | | -0.310221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027634 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032451 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3376 %
Double Excitation Contribution (+/-): 0.4118 % / 1.2505 %
||T1||/||T2|| : 7.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.297936 |
| 5 7 | 2 1 | 42 | | 0.918938 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.030824 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.026097 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.030185 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.027460 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369783 10.062316
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369783 10.062318
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.822632730156897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9196 %
Double Excitation Contribution (+/-): 0.2320 % / 0.8483 %
||T1||/||T2|| : 9.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.940478 |
| 5 7 | 2 1 | 42 | | -0.309532 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.027430 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.032070 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020788
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.083034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8756994501 23.8289941882
2 1.0714926062 29.1567969863
3 1.0762420612 29.2860362300
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.316716675238212
@@ 4 2 -198.120923519070800
@@ 4 3 -198.116174064113835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8837 %
Double Excitation Contribution : 99.1163 %
||T1||/||T2|| : 0.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.065451 |
| 7 6 | 1 1 | 24 | | -0.065451 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.887061 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262502 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262502 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.018801
Printed all double excitations greater than 0.199114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3799 %
Double Excitation Contribution : 3.6201 %
||T1||/||T2|| : 5.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.671247 |
| 7 6 | 1 1 | 24 | | 0.671247 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038722 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038722 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038722 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038722 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038736 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1222 %
Double Excitation Contribution : 4.8778 %
||T1||/||T2|| : 4.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.669836 |
| 7 6 | 1 1 | 24 | | 0.669836 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.092113 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045263 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044171
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= 1.076242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875918 23.834941
2 1.071484 29.156558
3 1.076236 29.285878
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.116179869371337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8859 %
Double Excitation Contribution : 99.1141 %
||T1||/||T2|| : 0.0945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.065535 |
| 7 6 | 1 1 | 24 | | -0.065535 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.886997 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262532 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262532 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.018824
Printed all double excitations greater than 0.199112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3799 %
Double Excitation Contribution : 3.6201 %
||T1||/||T2|| : 5.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.671247 |
| 7 6 | 1 1 | 24 | | 0.671247 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038722 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038722 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038722 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038722 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038736 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1205 %
Double Excitation Contribution : 4.8795 %
||T1||/||T2|| : 4.4152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.669829 |
| 7 6 | 1 1 | 24 | | 0.669829 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.092195 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.045263 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044179
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= 1.071484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876071 23.839100
2 1.071484 29.156568
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.120931952286753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8864 %
Double Excitation Contribution : 99.1136 %
||T1||/||T2|| : 0.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.065556 |
| 7 6 | 1 1 | 24 | | -0.065556 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.886969 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.262546 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.262546 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.203629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.018830
Printed all double excitations greater than 0.199112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3815 %
Double Excitation Contribution : 3.6185 %
||T1||/||T2|| : 5.1610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.671257 |
| 7 6 | 1 1 | 24 | | 0.671257 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038708 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038708 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038708 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038708 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.038724 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.038724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038045
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.876071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.882057 24.001985
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.882057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881881 23.997209
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881886 23.997349
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.310529732103475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9507 %
Double Excitation Contribution : 99.0493 %
||T1||/||T2|| : 0.0980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.067953 |
| 7 6 | 1 1 | 24 | | -0.067953 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.885209 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | 2199 | 0.263375 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | 2252 | 0.263375 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.206773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.019501
Printed all double excitations greater than 0.199047
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.076629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8395151182 22.8443684313
2 1.0445309967 28.4231342693
3 1.0732983857 29.2059347447
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.352901007106908
@@ 4 2 -198.147885128645100
@@ 4 3 -198.119117739622425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5737 %
Double Excitation Contribution (+/-): 0.2962 % / 97.1300 %
||T1||/||T2|| : 0.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.111309 |
| 7 6 | 1 1 | 24 | | 0.111309 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.890359 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259582 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.032086
Printed all double excitations greater than 0.197409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9562 %
Double Excitation Contribution (+/-): 0.2603 % / 0.7836 %
||T1||/||T2|| : 9.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.232006 |
| 3 2 | 1 1 | 7 | | 0.232006 |
| 6 7 | 1 1 | 31 | | 0.662923 |
| 7 6 | 1 1 | 24 | | 0.662923 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006113 |
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004331 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005483 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005245 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005668 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005129 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005077 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006113 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005129 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005077 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005668 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006904 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004614 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006143 |
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004331 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005483 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005245 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006143 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006904 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004614 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004302 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004127 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005342 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004287 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004127 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004557 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004557 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004287 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005342 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006867 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005797 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010887 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013727 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004091 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010153 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004677 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005041 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005555 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009685 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007309 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009905 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017722 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016226 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014566 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005797 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016226 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006867 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010153 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004677 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005041 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005555 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009685 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007309 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009905 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014566 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017722 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010887 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013727 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004091 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004936 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004936 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004092 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004103 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004092 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004698 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004698 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004377 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008548 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004377 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008548 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007321 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016357 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017989 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013350 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016695 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012918 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007201 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016357 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017989 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013350 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016695 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009159 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005480 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007321 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009159 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005480 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012918 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007201 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006323 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.004087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5504 %
Double Excitation Contribution (+/-): 0.3145 % / 1.1351 %
||T1||/||T2|| : 8.2454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.677565 |
| 7 6 | 1 1 | 24 | | 0.677565 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.041602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024079
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= 1.073298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839632 22.847558
2 1.044525 28.422958
3 1.073292 29.205764
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.119123996076809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5767 %
Double Excitation Contribution (+/-): 0.2962 % / 97.1271 %
||T1||/||T2|| : 0.1626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.111375 |
| 7 6 | 1 1 | 24 | | 0.111375 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.890328 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259590 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.032104
Printed all double excitations greater than 0.197407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9562 %
Double Excitation Contribution (+/-): 0.2603 % / 0.7836 %
||T1||/||T2|| : 9.7366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.232006 |
| 3 2 | 1 1 | 7 | | 0.232006 |
| 6 7 | 1 1 | 31 | | 0.662923 |
| 7 6 | 1 1 | 24 | | 0.662923 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006113 |
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004331 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005483 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005245 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005668 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005129 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005077 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006113 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005129 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005077 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005668 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006904 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004614 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006143 |
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004331 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005483 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005245 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006143 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006904 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004614 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004302 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004127 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005342 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004287 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004127 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004557 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004557 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004287 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005342 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006867 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005797 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010887 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013727 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004091 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010153 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004677 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005041 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005555 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009685 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007309 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009905 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017722 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016226 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014566 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005797 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016226 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006867 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010153 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004677 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005041 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005555 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009685 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007309 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009905 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014566 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017722 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010887 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013727 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004091 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004936 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004936 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004092 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004103 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004092 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004698 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004698 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004377 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008548 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006585 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004377 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008548 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007321 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006585 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016357 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017989 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013350 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016695 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012918 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007201 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016357 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017989 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013350 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016695 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009159 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005480 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007321 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009159 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005480 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012918 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007201 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006323 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.004087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.3145 % / 1.1352 %
||T1||/||T2|| : 8.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.677564 |
| 7 6 | 1 1 | 24 | | 0.677564 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.041621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024081
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= 1.044525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840638 22.874928
2 1.044506 28.422448
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.147910344886839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6035 %
Double Excitation Contribution (+/-): 0.2960 % / 97.1005 %
||T1||/||T2|| : 0.1635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.111973 |
| 7 6 | 1 1 | 24 | | 0.111973 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.889962 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.259743 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.259743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.032271
Printed all double excitations greater than 0.197379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9574 %
Double Excitation Contribution (+/-): 0.2599 % / 0.7826 %
||T1||/||T2|| : 9.7426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.231972 |
| 3 2 | 1 1 | 7 | | 0.231972 |
| 6 7 | 1 1 | 31 | | 0.662939 |
| 7 6 | 1 1 | 24 | | 0.662939 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.006111 |
| 8 2 6 1 | 1 1 1 1 | 38 1 | (-) 38 | 0.004330 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.005476 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.005238 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005666 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.005125 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | 0.005075 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.006111 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.005125 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | 0.005075 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005666 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.006902 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | 0.004613 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.006141 |
| 3 5 1 6 | 1 4 1 1 | 1 41 | (-) 2161 | -0.004330 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.005476 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.005238 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.006141 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.006902 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | 0.004613 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004300 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.004126 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005339 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.004286 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.004126 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.004555 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.004555 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.004286 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005339 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.006865 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.005794 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.010872 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.013713 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.004090 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.010151 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (-) 4522 | 0.004672 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | 0.005040 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.005548 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.009676 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007303 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009897 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017706 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.016211 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014551 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | -0.004154 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.005794 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.016211 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.006865 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.010151 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (-) 4998 | 0.004672 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | 0.005040 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | 0.004154 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.005548 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.009676 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007303 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009897 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014551 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017706 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.010872 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.013713 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.004090 |
| 8 6 2 1 | 1 1 1 1 | 15 1 | (-) 5447 | 0.004933 |
| 7 5 1 2 | 1 4 1 1 | 1 18 | (-) 6351 | -0.004933 |
| 4 1 6 6 | 3 4 1 1 | 41 42 | (-) 7687 | -0.004089 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (+) 7793 | -0.004100 |
| 4 1 6 6 | 1 6 1 1 | 39 44 | (-) 7793 | -0.004089 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.004694 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.004694 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (+) 8763 | -0.004375 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.008543 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.006580 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (+) 9246 | -0.004375 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.008543 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007315 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.006580 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.016344 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.017978 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.013343 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.016688 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.012907 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.007198 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004503 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.016344 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.017978 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.013343 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.016688 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.009149 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005477 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007315 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.009149 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005477 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.012907 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.007198 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004503 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.006314 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.006314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.004084
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847374 23.058229
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847164 23.052510
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847171 23.052686
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.345245495213305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7899 %
Double Excitation Contribution (+/-): 0.2949 % / 96.9152 %
||T1||/||T2|| : 0.1694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.116040 |
| 7 6 | 1 1 | 24 | | 0.116040 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.887640 |
| 8 5 6 6 | 2 4 1 1 | 39 41 | (-) 2199 | -0.260611 |
| 8 5 6 6 | 1 5 1 1 | 38 42 | (-) 2252 | -0.260611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.033406
Printed all double excitations greater than 0.197190
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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= 1.005095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8284550846 22.5434096064
2 0.9128727511 24.8405311651
3 1.0035201175 27.3071714788
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.363961040753708
@@ 5 2 -198.279543374199449
@@ 5 3 -198.188896007836576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8943 %
Double Excitation Contribution : 4.1057 %
||T1||/||T2|| : 4.8329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.311997 |
| 3 7 | 1 1 | 63 | | 0.311997 |
| 5 1 | 1 2 | 15 | | 0.847914 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075860 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043660 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8086 %
Double Excitation Contribution : 4.1914 %
||T1||/||T2|| : 4.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.689076 |
| 3 7 | 1 1 | 63 | | -0.689076 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044201 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044201 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066730 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5212 %
Double Excitation Contribution : 5.4788 %
||T1||/||T2|| : 4.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.585365 |
| 3 7 | 1 1 | 63 | | 0.585365 |
| 5 1 | 1 2 | 15 | | -0.445258 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.052937 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.052937 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059012 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046813
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= 1.003520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828456 22.543430
2 0.912871 24.840473
3 1.003518 27.307107
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.188898377876455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8943 %
Double Excitation Contribution : 4.1057 %
||T1||/||T2|| : 4.8329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.312007 |
| 3 7 | 1 1 | 63 | | 0.312007 |
| 5 1 | 1 2 | 15 | | 0.847907 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075860 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043660 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8086 %
Double Excitation Contribution : 4.1914 %
||T1||/||T2|| : 4.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.689076 |
| 3 7 | 1 1 | 63 | | -0.689076 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044201 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044201 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066730 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5212 %
Double Excitation Contribution : 5.4788 %
||T1||/||T2|| : 4.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.585364 |
| 3 7 | 1 1 | 63 | | 0.585364 |
| 5 1 | 1 2 | 15 | | -0.445261 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.052937 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.052937 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059012 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046813
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= 0.912871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828528 22.545397
2 0.912806 24.838708
Converged root to diff. 0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.279610383470100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9067 %
Double Excitation Contribution : 4.0933 %
||T1||/||T2|| : 4.8405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.312554 |
| 3 7 | 1 1 | 63 | | 0.312554 |
| 5 1 | 1 2 | 15 | | 0.847607 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075690 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043575 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8295 %
Double Excitation Contribution : 4.1705 %
||T1||/||T2|| : 4.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.689157 |
| 3 7 | 1 1 | 63 | | -0.689157 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.044082 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.044082 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.066541 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.066541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040844
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.828528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828593 22.547158
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.363823293497006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9174 %
Double Excitation Contribution : 4.0826 %
||T1||/||T2|| : 4.8471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.313082 |
| 3 7 | 1 1 | 63 | | 0.313082 |
| 5 1 | 1 2 | 15 | | 0.847302 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.075538 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | 994 | -0.043499 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.068467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040411
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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= 0.888865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6770879761 18.4245010609
2 0.8547817033 23.2597933454
3 0.8898754927 24.2147439299
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.515328149230299
@@ 5 2 -198.337634421957915
@@ 5 3 -198.302540632639165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2170 %
Double Excitation Contribution (+/-): 0.1676 % / 0.6154 %
||T1||/||T2|| : 11.2570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.930709 |
| 5 1 | 2 2 | 16 | | -0.337751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003878 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007838 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009934 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007189 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004238 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007150 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004833 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004064 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003735 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010532 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006362 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006205 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006205 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015553 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011657 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004346 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006893 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004657 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003673 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009692 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009692 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016029 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008873 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004691 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004691 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008397 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003865 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004033 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007150 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010475 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007613 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005421 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008442 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010925 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004148 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004991 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003618 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005421 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008442 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010925 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004148 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004991 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003618 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004578 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010067 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005449 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003752 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003902 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005449 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003752 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003902 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010067 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003579 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004940 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010454 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014369 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005213 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003829 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004940 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010454 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003829 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014369 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005213 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008970 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005730 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003840 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009342 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006906 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005036 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004124 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005912 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006055 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006935 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008630 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005600 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005224 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004740 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004740 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008970 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005730 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003840 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009342 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006906 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005036 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004124 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005912 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006055 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006935 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008630 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005600 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004740 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005224 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.003539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8774 %
Double Excitation Contribution (+/-): 0.3786 % / 0.7440 %
||T1||/||T2|| : 9.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.685400 |
| 3 7 | 1 1 | 63 | | 0.685400 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022413 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6397 %
Double Excitation Contribution (+/-): 0.3397 % / 1.0205 %
||T1||/||T2|| : 8.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.696499 |
| 3 7 | 1 1 | 63 | | 0.696499 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024748 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023326
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= 0.889875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677088 18.424490
2 0.854784 23.259851
3 0.889878 24.214806
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.302538367672298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2170 %
Double Excitation Contribution (+/-): 0.1676 % / 0.6154 %
||T1||/||T2|| : 11.2570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.930709 |
| 5 1 | 2 2 | 16 | | -0.337751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003878 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007838 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009934 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007189 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004238 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007150 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004833 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004064 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003735 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010532 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006362 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006205 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006205 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015553 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011657 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004346 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006893 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004657 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003673 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009692 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009692 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016029 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008873 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004691 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004691 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008397 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003865 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004033 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007150 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010475 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007613 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005421 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008442 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010925 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004148 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004991 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003618 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005421 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008442 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010925 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004148 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004991 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003618 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004578 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010067 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005449 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003752 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003902 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005449 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003752 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003902 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010067 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003579 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004940 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010454 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014369 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005213 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003829 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004940 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010454 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003829 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014369 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005213 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008970 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005730 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003840 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009342 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006906 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005036 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004124 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005912 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006055 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006935 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008630 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005600 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005224 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004740 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004740 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008970 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005730 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003840 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009342 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006906 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005036 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004124 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005912 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006055 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006935 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008630 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005600 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004740 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005224 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.003539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8774 %
Double Excitation Contribution (+/-): 0.3786 % / 0.7440 %
||T1||/||T2|| : 9.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.685400 |
| 3 7 | 1 1 | 63 | | 0.685400 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022413 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6397 %
Double Excitation Contribution (+/-): 0.3397 % / 1.0205 %
||T1||/||T2|| : 8.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.696499 |
| 3 7 | 1 1 | 63 | | 0.696499 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.024748 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.024748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023326
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= 0.854784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677119 18.425333
2 0.854751 23.258959
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.337665091323800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2175 %
Double Excitation Contribution (+/-): 0.1675 % / 0.6150 %
||T1||/||T2|| : 11.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.930718 |
| 5 1 | 2 2 | 16 | | -0.337731 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003877 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007836 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009929 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007188 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004237 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007148 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004832 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004063 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003734 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010530 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006361 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006202 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006202 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015545 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011653 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004341 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006892 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004656 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003672 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009687 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009687 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.016024 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008870 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004689 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004689 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008395 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003866 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004855 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006994 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004032 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007148 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010471 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007611 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005420 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008437 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010918 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003909 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004145 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004988 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003617 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005420 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004573 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008437 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010918 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003909 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004145 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004988 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003617 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005075 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004577 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005075 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003713 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010062 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005447 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003751 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003901 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005447 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003751 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003901 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010063 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003578 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004938 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004078 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003987 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010450 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014364 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005212 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003830 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004938 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004078 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003987 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010450 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003830 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014364 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005212 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008965 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005728 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003838 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009337 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006901 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005034 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004122 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005909 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006053 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006931 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008626 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005598 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005223 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004738 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004738 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008965 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005728 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003838 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009337 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006901 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005034 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004122 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005909 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006053 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006931 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008626 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005598 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004738 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005223 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8788 %
Double Excitation Contribution (+/-): 0.3781 % / 0.7431 %
||T1||/||T2|| : 9.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.685409 |
| 3 7 | 1 1 | 63 | | 0.685409 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.022398 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.022398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021178
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677276 18.429627
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677276 18.429625
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.515139850182607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2204 %
Double Excitation Contribution (+/-): 0.1669 % / 0.6127 %
||T1||/||T2|| : 11.2812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.930779 |
| 5 1 | 2 2 | 16 | | -0.337597 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003875 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.007819 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009905 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | -0.007185 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004232 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007138 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.004823 |
| 5 1 1 1 | 14 2 1 1 | 14 2 | (-) 83 | 0.004059 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | 0.003730 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | -0.010520 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.006357 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.006191 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.006191 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015485 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.011632 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (-) 994 | 0.004333 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | 0.006888 |
| 5 1 1 1 | 3 3 1 2 | 3 16 | (-) 1038 | 0.004658 |
| 5 1 1 1 | 4 3 1 2 | 4 16 | (-) 1039 | -0.003667 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.009656 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.009656 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.015995 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.008848 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.004678 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.004678 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.008382 |
| 5 1 1 1 | 12 4 2 2 | 26 17 | (-) 1130 | 0.003864 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.004850 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | 0.006991 |
| 5 1 1 1 | 9 7 2 2 | 23 20 | (-) 1334 | -0.004029 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007138 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.010453 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.007600 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.005413 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.008402 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.010877 |
| 7 1 3 1 | 6 3 1 2 | 41 16 | (-) 1076 | 0.003907 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.004133 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004975 |
| 7 1 3 1 | 2 6 1 2 | 37 19 | (-) 1279 | 0.003613 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.005413 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004568 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.008402 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.010877 |
| 1 1 5 1 | 6 3 1 2 | 48 16 | (-) 1083 | 0.003907 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.004133 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004975 |
| 1 1 5 1 | 2 6 1 2 | 44 19 | (-) 1286 | 0.003613 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.005073 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | -0.004575 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.005073 |
| 3 1 7 1 | 1 1 1 2 | 63 14 | (+) 960 | -0.003714 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.010032 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.005442 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.003748 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.003893 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.005442 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.003748 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.003893 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.010048 |
| 3 5 7 5 | 7 2 1 1 | 69 42 | (-) 2898 | 0.003574 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.004922 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004080 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | -0.003985 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.010418 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.014340 |
| 1 6 5 6 | 13 2 1 1 | 55 56 | (-) 3850 | -0.005202 |
| 2 6 6 6 | 1 1 1 1 | 56 55 | (-) 3782 | 0.003825 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.004922 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004080 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | -0.003985 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.010418 |
| 1 7 5 7 | 7 1 1 1 | 49 62 | (-) 4258 | 0.003825 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.014340 |
| 1 7 5 7 | 6 2 1 1 | 48 63 | (-) 4326 | -0.005202 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008930 |
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.005713 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.003832 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009302 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.006875 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (-) 5510 | -0.005023 |
| 8 1 3 2 | 3 1 1 1 | 31 15 | (+) 5479 | 0.004116 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005874 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.006025 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006905 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.008614 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.005590 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.005196 |
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.004720 |
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.004720 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008930 |
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.005713 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.003832 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009302 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.006875 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (-) 8588 | -0.005023 |
| 5 1 3 3 | 14 1 1 1 | 31 18 | (+) 8557 | 0.004116 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005874 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.006025 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006905 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.008614 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.005590 |
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.004720 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.005196 |
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.004720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.003532
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.982386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7227596240 19.6672898198
2 0.7882585312 21.4496057493
3 0.9828362094 26.7443337103
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.469656501316166
@@ 6 2 -198.404157594104049
@@ 6 3 -198.209579915872240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6518 %
Double Excitation Contribution : 8.3482 %
||T1||/||T2|| : 3.3134
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 | 15 | | 0.907949 |
| 5 2 | 2 1 | 16 | | -0.279207 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095353 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.162235 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071471 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063307 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4501 %
Double Excitation Contribution : 4.5499 %
||T1||/||T2|| : 4.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.964286 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.062128 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054415 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.057333 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052626 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044734 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064626 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0014 %
Double Excitation Contribution : 4.9986 %
||T1||/||T2|| : 4.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.956403 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.054772 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.054359 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.050502 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045690 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052037 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.063135 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048880 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044715
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= 0.982836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722759 19.667280
2 0.788259 21.449627
3 0.982837 26.744350
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.209579320832461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6518 %
Double Excitation Contribution : 8.3482 %
||T1||/||T2|| : 3.3134
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 | 15 | | 0.907949 |
| 5 2 | 2 1 | 16 | | -0.279207 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.095353 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.162235 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071471 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.063307 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4501 %
Double Excitation Contribution : 4.5499 %
||T1||/||T2|| : 4.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.964286 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.062128 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054415 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.057333 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052626 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044734 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064626 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0014 %
Double Excitation Contribution : 4.9986 %
||T1||/||T2|| : 4.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.956403 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.054772 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.054359 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.050502 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045690 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052037 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.063135 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.048880 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.049736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044715
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= 0.788259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722971 19.673042
2 0.788066 21.444377
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= 0.788066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722971 19.673046
2 0.788066 21.444369
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.404350047889210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7435 %
Double Excitation Contribution : 8.2565 %
||T1||/||T2|| : 3.3334
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 | 15 | | 0.908486 |
| 5 2 | 2 1 | 16 | | -0.279046 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.094874 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.160846 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071319 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.062864 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.087069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191566
Printed all double excitations greater than 0.057468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4934 %
Double Excitation Contribution : 4.5066 %
||T1||/||T2|| : 4.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.964487 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.061760 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.054225 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.056959 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.052260 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.044371 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064187 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.047532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042458
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723039 19.674889
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.469377241330989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7725 %
Double Excitation Contribution : 8.2275 %
||T1||/||T2|| : 3.3398
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 | 15 | | 0.908656 |
| 5 2 | 2 1 | 16 | | -0.279003 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.094713 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.160402 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.071268 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.062724 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.086860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057367
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.972546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6770494516 18.4234527576
2 0.7689124608 20.9231723953
3 0.9737761859 26.4977979282
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.515366673669718
@@ 6 2 -198.423503664478574
@@ 6 3 -198.218639939432961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2157 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
||T1||/||T2|| : 7.4193
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 | 15 | | 0.936469 |
| 5 2 | 2 1 | 16 | | -0.303669 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044463 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061448 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030565 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5925 %
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
||T1||/||T2|| : 8.3695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.980833 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031597 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026709 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028796 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028402 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028159 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4715 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
||T1||/||T2|| : 8.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.971612 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.026963 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.026989 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024790 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.028372 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029359 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024879 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024727
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= 0.973776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677051 18.423482
2 0.768916 20.923273
3 0.973780 26.497888
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.218636620022977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2157 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
||T1||/||T2|| : 7.4193
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 | 15 | | 0.936469 |
| 5 2 | 2 1 | 16 | | -0.303670 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044463 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061448 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030565 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5925 %
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
||T1||/||T2|| : 8.3695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.980833 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031597 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026709 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028796 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028402 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028159 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4715 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
||T1||/||T2|| : 8.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.971612 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.026963 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.026989 |
| 3 2 7 1 | 5 5 1 2 | 67 12 | (-) 826 | -0.024790 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.028372 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029359 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.024879 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.026846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024727
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= 0.768916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677211 18.427858
2 0.768691 20.917141
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= 0.768691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677211 18.427853
2 0.768690 20.917125
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.423725918525179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2360 %
Double Excitation Contribution (+/-): 0.2531 % / 1.5109 %
||T1||/||T2|| : 7.4626
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 | 15 | | 0.936649 |
| 5 2 | 2 1 | 16 | | -0.303290 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044211 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060798 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030271 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6071 %
Double Excitation Contribution (+/-): 0.3964 % / 0.9965 %
||T1||/||T2|| : 8.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.980889 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.031413 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | (-) 825 | -0.026611 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.028609 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.028189 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027936 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023604
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677284 18.429845
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.515131771823576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.2523 % / 1.5030 %
||T1||/||T2|| : 7.4812
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 | 15 | | 0.936732 |
| 5 2 | 2 1 | 16 | | -0.303152 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.044097 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.060520 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.030156 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.039331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026498
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.982386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7227596240 19.6672898198
2 0.7882585312 21.4496057493
3 0.9828362094 26.7443337103
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.469656501316166
@@ 7 2 -198.404157594104049
@@ 7 3 -198.209579915872240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6518 %
Double Excitation Contribution : 8.3482 %
||T1||/||T2|| : 3.3134
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 | 18 | | 0.907949 |
| 5 3 | 2 1 | 19 | | -0.279207 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095353 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071471 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.162235 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063307 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4501 %
Double Excitation Contribution : 4.5499 %
||T1||/||T2|| : 4.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.964286 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.062128 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054415 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.057333 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044734 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052626 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047937 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0014 %
Double Excitation Contribution : 4.9986 %
||T1||/||T2|| : 4.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.956403 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.054772 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.050502 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.054359 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052037 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045690 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049736 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048880 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.063135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044715
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= 0.982836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722759 19.667280
2 0.788259 21.449627
3 0.982837 26.744350
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.209579320832461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6518 %
Double Excitation Contribution : 8.3482 %
||T1||/||T2|| : 3.3134
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 | 18 | | 0.907949 |
| 5 3 | 2 1 | 19 | | -0.279207 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.095353 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071471 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.162235 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.063307 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4501 %
Double Excitation Contribution : 4.5499 %
||T1||/||T2|| : 4.5802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.964286 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.062128 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054415 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.057333 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044734 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052626 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047937 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0014 %
Double Excitation Contribution : 4.9986 %
||T1||/||T2|| : 4.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.956403 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.054772 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.050502 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.054359 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052037 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045690 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.049736 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.048880 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.063135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044715
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= 0.788259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722971 19.673042
2 0.788066 21.444377
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= 0.788066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722971 19.673046
2 0.788066 21.444369
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.404350047889210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7435 %
Double Excitation Contribution : 8.2565 %
||T1||/||T2|| : 3.3334
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 | 18 | | 0.908486 |
| 5 3 | 2 1 | 19 | | -0.279046 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.094874 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071319 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.160846 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.062864 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.087069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191566
Printed all double excitations greater than 0.057468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4934 %
Double Excitation Contribution : 4.5066 %
||T1||/||T2|| : 4.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.964487 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.061760 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.054225 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.056959 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.044371 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.052260 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.047532 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042458
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723039 19.674889
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.469377241330989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7725 %
Double Excitation Contribution : 8.2275 %
||T1||/||T2|| : 3.3398
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 | 18 | | 0.908656 |
| 5 3 | 2 1 | 19 | | -0.279003 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.094713 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.071268 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.160402 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.062724 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.086860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057367
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.972546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6770494516 18.4234527576
2 0.7689124608 20.9231723953
3 0.9737761859 26.4977979282
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.515366673669718
@@ 7 2 -198.423503664478574
@@ 7 3 -198.218639939432961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2157 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
||T1||/||T2|| : 7.4193
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 | 18 | | 0.936469 |
| 5 3 | 2 1 | 19 | | -0.303669 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044463 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061448 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039828 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5925 %
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
||T1||/||T2|| : 8.3695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.980833 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031597 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026709 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028796 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028402 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024645 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4715 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
||T1||/||T2|| : 8.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.971612 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.026963 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024790 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.026989 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.028372 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026846 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024879 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024727
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= 0.973776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677051 18.423482
2 0.768916 20.923273
3 0.973780 26.497888
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.218636620022977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2157 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5295 %
||T1||/||T2|| : 7.4193
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 | 18 | | 0.936469 |
| 5 3 | 2 1 | 19 | | -0.303670 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044463 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061448 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039828 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5925 %
Double Excitation Contribution (+/-): 0.4006 % / 1.0069 %
||T1||/||T2|| : 8.3695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.980833 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031597 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026709 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028796 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028402 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024645 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4715 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1585 %
||T1||/||T2|| : 8.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.971612 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.026963 |
| 5 3 1 1 | 1 6 1 2 | 1 13 | (-) 829 | -0.024790 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.026989 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.028372 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.026846 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.024879 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024727
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= 0.768916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677211 18.427858
2 0.768691 20.917141
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= 0.768691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677211 18.427853
2 0.768690 20.917125
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.423725918525179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2360 %
Double Excitation Contribution (+/-): 0.2531 % / 1.5109 %
||T1||/||T2|| : 7.4626
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 | 18 | | 0.936649 |
| 5 3 | 2 1 | 19 | | -0.303290 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044211 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060798 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039476 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6071 %
Double Excitation Contribution (+/-): 0.3964 % / 0.9965 %
||T1||/||T2|| : 8.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.980889 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.031413 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | (-) 828 | -0.026611 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.028609 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.028189 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024433 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023604
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677284 18.429845
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.515131771823576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.2523 % / 1.5030 %
||T1||/||T2|| : 7.4812
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 | 18 | | 0.936732 |
| 5 3 | 2 1 | 19 | | -0.303152 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.044097 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.060520 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.039331 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.030156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026498
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.208925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9126439981 24.8343064786
2 0.9130461474 24.8452495191
3 1.0669265065 29.0325470928
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.279772127226522
@@ 8 2 -198.279369977873841
@@ 8 3 -198.125489618779369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3423 %
Double Excitation Contribution : 4.6577 %
||T1||/||T2|| : 4.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.687163 |
| 3 6 | 1 1 | 24 | | -0.687163 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044459 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044459 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.054522 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.054522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7577 %
Double Excitation Contribution : 4.2423 %
||T1||/||T2|| : 4.7510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.688882 |
| 3 6 | 1 1 | 24 | | 0.688882 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044475 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1459 %
Double Excitation Contribution : 98.8541 %
||T1||/||T2|| : 0.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.063814 |
| 3 6 | 1 1 | 24 | | -0.063814 |
| 6 3 | 1 1 | 14 | | 0.039352 |
| 7 2 | 1 1 | 7 | | -0.039352 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.642147 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.642147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.021409
Printed all double excitations greater than 0.198851
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= 1.066927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912533 24.831297
2 0.912922 24.841871
3 1.070063 29.117892
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= 1.070063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912538 24.831412
2 0.912926 24.841992
3 1.069995 29.116058
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.122420666676078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4029 %
Double Excitation Contribution : 4.5971 %
||T1||/||T2|| : 4.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.687385 |
| 3 6 | 1 1 | 24 | | -0.687385 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044269 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044269 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.053326 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.053326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7937 %
Double Excitation Contribution : 4.2063 %
||T1||/||T2|| : 4.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.689020 |
| 3 6 | 1 1 | 24 | | 0.689020 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044281 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1214 %
Double Excitation Contribution : 98.8786 %
||T1||/||T2|| : 0.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.062663 |
| 3 6 | 1 1 | 24 | | -0.062663 |
| 6 3 | 1 1 | 14 | | 0.039642 |
| 7 2 | 1 1 | 7 | | -0.039642 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.642023 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.642023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.021180
Printed all double excitations greater than 0.198875
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= 0.912926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912429 24.828463
2 0.912805 24.838692
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= 0.912805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912429 24.828458
2 0.912805 24.838688
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.279611126301461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4632 %
Double Excitation Contribution : 4.5368 %
||T1||/||T2|| : 4.5871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.687607 |
| 3 6 | 1 1 | 24 | | -0.687607 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044087 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044087 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.052103 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.052103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8295 %
Double Excitation Contribution : 4.1705 %
||T1||/||T2|| : 4.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.689157 |
| 3 6 | 1 1 | 24 | | 0.689157 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.044086 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040844
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912429 24.828445
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.279987523820438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4632 %
Double Excitation Contribution : 4.5368 %
||T1||/||T2|| : 4.5871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.687607 |
| 3 6 | 1 1 | 24 | | -0.687607 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.044087 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.044087 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.052103 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.052103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042600
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.213217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8901519106 24.2222656448
2 0.9138837067 24.8680406658
3 1.0717598935 29.1640702421
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.302264214694105
@@ 8 2 -198.278532418618511
@@ 8 3 -198.120656231832442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6084 %
Double Excitation Contribution (+/-): 0.3455 % / 1.0461 %
||T1||/||T2|| : 8.4180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.696377 |
| 3 6 | 1 1 | 24 | | 0.696377 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010422 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010422 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019329 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019329 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005524 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004888 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005524 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004888 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022291 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022291 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009612 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010824 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009612 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010824 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008868 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006535 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006535 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008868 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007141 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007141 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012742 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008351 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014149 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008407 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006204 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006946 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008351 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012742 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005063 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005063 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006204 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006946 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006812 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008407 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005588 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004903 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020376 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015977 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.022708 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008781 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009545 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006386 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005727 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006261 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005514 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006312 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008453 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005588 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004959 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005601 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007728 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004976 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005816 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.008041 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005087 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007726 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005711 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005588 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004903 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020376 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015977 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.022708 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009545 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008781 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006386 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006261 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005514 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005727 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008453 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005588 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004959 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006312 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007728 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004976 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005816 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005601 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.008041 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005087 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005711 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006812 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006338 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013322 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006846 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005412 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004974 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005156 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009287 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006778 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007889 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018937 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015719 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014149 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015517 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005093 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006338 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015719 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006846 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005412 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004974 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005156 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009287 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006778 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007889 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005093 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015517 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018937 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.004719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5197 %
Double Excitation Contribution (+/-): 0.4121 % / 1.0682 %
||T1||/||T2|| : 8.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698281 |
| 3 6 | 1 1 | 24 | | -0.698281 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010262 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010262 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019596 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019596 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006141 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005667 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006141 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005667 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022644 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022644 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010298 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011987 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010298 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011987 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009246 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006738 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006738 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009246 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007726 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007726 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015788 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009879 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015275 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005345 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008588 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006823 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006805 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009879 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005038 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005038 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015788 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005228 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005228 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006823 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006805 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006978 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008588 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005322 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004910 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020503 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.016003 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010842 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006653 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005787 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006403 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005787 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005184 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009376 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005935 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005184 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005721 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.007020 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005721 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.017644 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.013123 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010621 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009779 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008296 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008820 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005322 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004910 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020503 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.016003 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010842 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006653 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006403 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005787 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005787 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009376 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005935 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005184 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005184 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007020 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005721 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005721 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.013123 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008820 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009779 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006978 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006369 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013247 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006923 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005511 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005093 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005107 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009563 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006681 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007805 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019543 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.019156 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015275 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015801 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005345 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005178 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006369 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.019156 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006923 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005511 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005093 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005107 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009563 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006681 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007805 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005178 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015801 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019543 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.004867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4596 %
Double Excitation Contribution (+/-): 0.2779 % / 96.2625 %
||T1||/||T2|| : 0.1893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.098358 |
| 3 6 | 1 1 | 24 | | 0.098358 |
| 6 3 | 1 1 | 14 | | 0.084345 |
| 7 2 | 1 1 | 7 | | 0.084345 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.633629 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.633629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.037200
Printed all double excitations greater than 0.196510
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= 1.071760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.890020 24.218668
2 0.913767 24.864856
3 1.074870 29.248692
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= 1.074870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.890027 24.218872
2 0.913775 24.865082
3 1.074804 29.246904
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.117612158348521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6227 %
Double Excitation Contribution (+/-): 0.3429 % / 1.0344 %
||T1||/||T2|| : 8.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.696435 |
| 3 6 | 1 1 | 24 | | 0.696435 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010406 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010406 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019282 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019282 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005502 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004868 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005502 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004868 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022195 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022195 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009539 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010754 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009539 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010754 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008844 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006514 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006514 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008844 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007120 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007120 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012673 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008298 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.014032 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008395 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006192 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006932 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008298 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012673 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005064 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005064 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006192 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006932 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006808 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008395 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005581 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004893 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020276 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015931 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.022283 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008647 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009412 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006379 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005719 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006238 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005506 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006305 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008414 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005554 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004952 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005590 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007672 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004947 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005804 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007916 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.005038 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007713 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005702 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005581 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004893 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020276 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015931 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.022283 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009412 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008647 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006379 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006238 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005506 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005719 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008414 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005554 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004952 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006305 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007672 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004947 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005804 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005590 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007916 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.005038 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005702 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006808 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006321 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013235 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006848 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005383 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004968 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005116 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009235 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006760 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007865 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018836 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015630 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.014032 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015424 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005096 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006321 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015630 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006848 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005383 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004968 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005116 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009235 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006760 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007865 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005096 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015424 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018836 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.004694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5351 %
Double Excitation Contribution (+/-): 0.4073 % / 1.0576 %
||T1||/||T2|| : 8.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698344 |
| 3 6 | 1 1 | 24 | | -0.698344 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010252 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010252 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019541 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019541 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006117 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005644 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006117 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005644 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022537 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022537 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010226 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011912 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010226 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011912 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009224 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006719 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006719 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009224 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007703 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007703 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015712 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009820 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015151 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005346 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008573 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006808 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006792 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009820 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005026 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005026 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015712 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005229 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005229 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006808 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006792 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006972 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008573 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005318 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004900 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020400 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.015953 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010559 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006645 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005779 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006378 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005779 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005178 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009323 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005900 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005178 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005716 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006955 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005716 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.017231 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.012858 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010469 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009675 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008175 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008722 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005318 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004900 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020400 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015953 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010559 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006645 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006378 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005779 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005779 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009323 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005900 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005178 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005178 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006955 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005716 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005716 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.012858 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008722 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009675 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006972 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006352 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013168 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006918 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005485 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005085 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005065 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009509 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006665 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007782 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019437 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.019061 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015151 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015708 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005346 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005180 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006352 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.019061 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006918 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005485 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005085 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005065 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009509 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006665 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007782 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005180 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015708 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019437 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.004841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4255 %
Double Excitation Contribution (+/-): 0.2776 % / 96.2969 %
||T1||/||T2|| : 0.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.096808 |
| 3 6 | 1 1 | 24 | | 0.096808 |
| 6 3 | 1 1 | 14 | | 0.085114 |
| 7 2 | 1 1 | 7 | | 0.085114 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.633541 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.633541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.037016
Printed all double excitations greater than 0.196545
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= 0.913775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889895 24.215278
2 0.913653 24.861771
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= 0.913653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889895 24.215270
2 0.913653 24.861763
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 -198.278763103843005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6373 %
Double Excitation Contribution (+/-): 0.3401 % / 1.0226 %
||T1||/||T2|| : 8.5078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.696489 |
| 3 6 | 1 1 | 24 | | 0.696489 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010385 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010385 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019231 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019231 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005473 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004842 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005473 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004842 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022099 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022099 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009462 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010680 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009462 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010680 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008817 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006490 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006490 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008817 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007096 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007096 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012604 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008244 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013920 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008377 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006176 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006914 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008244 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012604 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005067 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005067 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006176 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006914 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006799 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008377 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005569 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004882 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020178 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015882 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.021885 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008530 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009279 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006371 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005710 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006211 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005497 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006297 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008381 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005522 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004945 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005579 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007611 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004925 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005791 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007682 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004940 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007698 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005692 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005569 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004882 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020178 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015882 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.021885 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009279 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008530 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006371 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006211 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005497 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005710 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008381 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005522 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004945 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006297 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007611 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004925 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005791 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005579 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007682 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004940 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005692 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006799 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006300 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013151 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006851 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005352 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004961 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005078 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009185 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006739 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007838 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018740 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015544 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013920 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015336 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005097 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006300 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015544 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006851 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005352 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004961 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005078 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009185 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006739 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007838 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005097 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015336 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018740 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.004669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5506 %
Double Excitation Contribution (+/-): 0.4026 % / 1.0468 %
||T1||/||T2|| : 8.2459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.698408 |
| 3 6 | 1 1 | 24 | | -0.698408 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.010238 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010238 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.019487 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019487 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.006094 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.005622 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.006094 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.005622 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.022433 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022433 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.010152 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.011837 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.010152 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.011837 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | 0.009199 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006697 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | 0.006697 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.009199 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | 0.007678 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007678 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | 0.015634 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.009755 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015024 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005348 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.008557 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006793 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006780 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | 0.009755 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.005012 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.005012 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.015634 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005230 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | 0.005230 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.006793 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006780 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006965 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008557 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | -0.005313 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | 0.004889 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.020297 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.015903 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.010286 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006636 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005770 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006351 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005770 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005171 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.009272 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005862 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.005171 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | -0.005709 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | -0.006894 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.005709 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.016849 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.012548 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.010323 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.009547 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (+) 4700 | 0.008061 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | -0.008620 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005313 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004889 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020297 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015903 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.010286 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | 0.006636 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | -0.006351 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005770 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | 0.005770 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | -0.009272 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.005862 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.005171 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | 0.005171 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.006894 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005709 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005709 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.012548 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | 0.008620 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.009547 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.006965 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | -0.006334 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | -0.013081 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | -0.006921 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.005454 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.005078 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | 0.005021 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | -0.009453 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | 0.006645 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | -0.007755 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019332 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | -0.018960 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.015024 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.015612 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005348 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | -0.005182 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006334 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.018960 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006921 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005454 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.005078 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005021 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009453 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006645 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007755 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005182 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015612 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019332 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.004816
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.889895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.889876 24.214759
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.302540061715035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6386 %
Double Excitation Contribution (+/-): 0.3398 % / 1.0216 %
||T1||/||T2|| : 8.5121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.696498 |
| 3 6 | 1 1 | 24 | | 0.696498 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.010382 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.010382 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.019224 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.019224 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.005470 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.004839 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005470 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004839 |
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.022087 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.022087 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.009453 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.010670 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.009453 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.010670 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008813 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.006486 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.006486 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008813 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007093 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007093 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.012594 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.008237 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.013904 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.008374 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.006174 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006912 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.008237 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.012594 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.005066 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.005066 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.006174 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006912 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.006798 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.008374 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (+) 3310 | 0.005568 |
| 6 4 1 2 | 1 1 1 1 | 1 15 | (-) 3310 | -0.004880 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.020165 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.015875 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.021871 |
| 1 4 6 2 | 4 1 1 1 | 42 15 | (-) 3351 | -0.008526 |
| 1 4 6 2 | 3 2 1 1 | 41 16 | (-) 3404 | -0.009275 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.006369 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005708 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.006207 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005495 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.006296 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.008377 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.005518 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004944 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.005577 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.007606 |
| 5 8 2 6 | 5 2 1 1 | 19 39 | (-) 4624 | -0.004921 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | 0.005789 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.007682 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | 0.004940 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | -0.007696 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | 0.005691 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (+) 6388 | 0.005568 |
| 7 1 1 2 | 1 4 1 1 | 1 18 | (-) 6388 | -0.004880 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.020165 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.015875 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.021871 |
| 3 1 5 2 | 7 5 1 1 | 38 19 | (-) 6479 | -0.009275 |
| 4 1 6 2 | 1 4 1 1 | 39 18 | (-) 6426 | -0.008526 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.006369 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.006207 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | 0.005495 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005708 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.008377 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | 0.005518 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | 0.004944 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.006296 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.007606 |
| 8 5 2 6 | 2 5 1 1 | 16 42 | (-) 7699 | -0.004921 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.005789 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.005577 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.007682 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.004940 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | -0.005691 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.006798 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.006298 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.013139 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.006851 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | 0.005348 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | 0.004960 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005073 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009178 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006735 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007834 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018727 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.015531 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.013904 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015324 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.005097 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.006298 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.015531 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.006851 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.005348 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004960 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005073 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009178 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006735 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007834 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.005097 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015324 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018727 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.013139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.004667
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6809809151
Total MP2 energy: -199.1737992840
Total CC2 energy: -199.1771402123
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0717698 | 29.16434 | 235226.274 | 97.20 |
| ^1Ag | 2 | 1.1272379 | 30.67370 | 247400.122 | 96.31 |
| ^1Ag | 3 | 1.1529146 | 31.37240 | 253035.502 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9902445 | 26.94592 | 217333.543 | 99.33 |
| ^3Ag | 2 | 1.0422686 | 28.36157 | 228751.521 | 99.09 |
| ^3Ag | 3 | 1.1024214 | 29.99841 | 241953.528 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4325096 | 11.76918 | 94924.883 | 97.38 |
| ^1B3u | 2 | 0.8901992 | 24.22355 | 195376.146 | 96.16 |
| ^1B3u | 3 | 1.1011214 | 29.96304 | 241668.218 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3721327 | 10.12625 | 81673.686 | 99.16 |
| ^3B3u | 2 | 0.8680872 | 23.62186 | 190523.126 | 98.73 |
| ^3B3u | 3 | 1.0700990 | 29.11887 | 234859.578 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4325096 | 11.76918 | 94924.883 | 97.38 |
| ^1B2u | 2 | 0.8901992 | 24.22355 | 195376.146 | 96.16 |
| ^1B2u | 3 | 1.1011214 | 29.96304 | 241668.218 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3721327 | 10.12625 | 81673.686 | 99.16 |
| ^3B2u | 2 | 0.8680872 | 23.62186 | 190523.126 | 98.73 |
| ^3B2u | 3 | 1.0700990 | 29.11887 | 234859.578 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0682014 | 29.06724 | 234443.110 | 97.09 |
| ^1B1g | 2 | 1.0717700 | 29.16435 | 235226.322 | 96.86 |
| ^1B1g | 3 | 1.2193717 | 33.18079 | 267621.142 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0422682 | 28.36156 | 228751.432 | 99.09 |
| ^3B1g | 2 | 1.0692460 | 29.09566 | 234672.374 | 98.91 |
| ^3B1g | 3 | 1.2079312 | 32.86948 | 265110.245 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8301892 | 22.59060 | 182205.463 | 97.09 |
| ^1B1u | 2 | 0.9092106 | 24.74088 | 199548.665 | 96.85 |
| ^1B1u | 3 | 0.9972616 | 27.13687 | 218873.627 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6851277 | 18.64327 | 150368.143 | 99.41 |
| ^3B1u | 2 | 0.8526522 | 23.20185 | 187135.530 | 99.10 |
| ^3B1u | 3 | 0.8869355 | 24.13474 | 194659.844 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7355055 | 20.01412 | 161424.795 | 96.22 |
| ^1B2g | 2 | 0.7836864 | 21.32519 | 171999.285 | 96.56 |
| ^1B2g | 3 | 0.9807628 | 26.68791 | 215252.551 | 96.61 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6841887 | 18.61772 | 150162.059 | 98.94 |
| ^3B2g | 2 | 0.7640222 | 20.79010 | 167683.484 | 98.83 |
| ^3B2g | 3 | 0.9721574 | 26.45375 | 213363.890 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7355055 | 20.01412 | 161424.795 | 96.22 |
| ^1B3g | 2 | 0.7836864 | 21.32519 | 171999.285 | 96.56 |
| ^1B3g | 3 | 0.9807628 | 26.68791 | 215252.551 | 96.61 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6841887 | 18.61772 | 150162.059 | 98.94 |
| ^3B3g | 2 | 0.7640222 | 20.79010 | 167683.484 | 98.83 |
| ^3B3g | 3 | 0.9721574 | 26.45375 | 213363.890 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9092105 | 24.74088 | 199548.643 | 96.85 |
| ^1Au | 2 | 0.9095560 | 24.75028 | 199624.472 | 96.97 |
| ^1Au | 3 | 1.3811954 | 37.58424 | 303137.350 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8869372 | 24.13479 | 194660.206 | 98.94 |
| ^3Au | 2 | 0.9105304 | 24.77679 | 199838.313 | 98.84 |
| ^3Au | 3 | 1.3681575 | 37.22946 | 300275.867 | 98.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1053704370
2 ^1Ag -198.0499023059
3 ^1Ag -198.0242256259
1 ^3Ag -198.1868957189
2 ^3Ag -198.1348715855
3 ^3Ag -198.0747188119
1 ^1B3u -198.7446306168
2 ^1B3u -198.2869409830
3 ^1B3u -198.0760187815
1 ^3B3u -198.8050075122
2 ^3B3u -198.3090529676
3 ^3B3u -198.1070412290
1 ^1B2u -198.7446306168
2 ^1B2u -198.2869409830
3 ^1B2u -198.0760187815
1 ^3B2u -198.8050075122
2 ^3B2u -198.3090529676
3 ^3B2u -198.1070412290
1 ^1B1g -198.1089387961
2 ^1B1g -198.1053702184
3 ^1B1g -197.9577685566
1 ^3B1g -198.1348719903
2 ^3B1g -198.1078941929
3 ^3B1g -197.9692090448
1 ^1B1u -198.3469510282
2 ^1B1u -198.2679295874
3 ^1B1u -198.1798785814
1 ^3B1u -198.4920125358
2 ^3B1u -198.3244879930
3 ^3B1u -198.2902046926
1 ^1B2g -198.4416347228
2 ^1B2g -198.3934538012
3 ^1B2g -198.1963774179
1 ^3B2g -198.4929515238
2 ^3B2g -198.4131180364
3 ^3B2g -198.2049827890
1 ^1B3g -198.4416347228
2 ^1B3g -198.3934538012
3 ^1B3g -198.1963774179
1 ^3B3g -198.4929515238
2 ^3B3g -198.4131180364
3 ^3B3g -198.2049827890
1 ^1Au -198.2679296881
2 ^1Au -198.2675841869
3 ^1Au -197.7959448070
1 ^3Au -198.2902030442
2 ^3Au -198.2666098541
3 ^3Au -197.8089826830
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.1771402123
Total CCSD energy: -199.1798145835
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0387176 | 28.26494 | 227972.158 | 33.01 |
| ^1Ag | 2 | 1.0478930 | 28.51462 | 229985.927 | 23.95 |
| ^1Ag | 3 | 1.0830339 | 29.47085 | 237698.458 | 85.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9887246 | 26.90456 | 216999.960 | 99.33 |
| ^3Ag | 2 | 1.0430986 | 28.38416 | 228933.675 | 99.13 |
| ^3Ag | 3 | 1.0994916 | 29.91869 | 241310.509 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4319190 | 11.75312 | 94795.273 | 96.87 |
| ^1B3u | 2 | 0.8939930 | 24.32679 | 196208.774 | 95.73 |
| ^1B3u | 3 | 1.1057462 | 30.08888 | 242683.233 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3697556 | 10.06156 | 81151.966 | 99.06 |
| ^3B3u | 2 | 0.8705606 | 23.68916 | 191065.970 | 98.72 |
| ^3B3u | 3 | 1.0735173 | 29.21189 | 235609.808 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4319190 | 11.75312 | 94795.273 | 96.87 |
| ^1B2u | 2 | 0.8939930 | 24.32679 | 196208.774 | 95.73 |
| ^1B2u | 3 | 1.1057462 | 30.08888 | 242683.233 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3697556 | 10.06156 | 81151.966 | 99.06 |
| ^3B2u | 2 | 0.8705606 | 23.68916 | 191065.970 | 98.72 |
| ^3B2u | 3 | 1.0735173 | 29.21189 | 235609.808 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0387170 | 28.26493 | 227972.027 | 22.48 |
| ^1B1g | 2 | 1.0702569 | 29.12317 | 234894.241 | 96.98 |
| ^1B1g | 3 | 1.0830339 | 29.47085 | 237698.463 | 78.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0132384 | 27.57162 | 222380.126 | 31.88 |
| ^3B1g | 2 | 1.0430997 | 28.38419 | 228933.929 | 99.13 |
| ^3B1g | 3 | 1.0766295 | 29.29658 | 236292.856 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8298328 | 22.58090 | 182127.246 | 96.51 |
| ^1B1u | 2 | 0.9118344 | 24.81228 | 200124.509 | 96.62 |
| ^1B1u | 3 | 1.0050955 | 27.35004 | 220592.954 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6771994 | 18.42753 | 148628.078 | 99.31 |
| ^3B1u | 2 | 0.8529980 | 23.21126 | 187211.427 | 99.11 |
| ^3B1u | 3 | 0.8888651 | 24.18725 | 195083.346 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7268541 | 19.77871 | 159526.041 | 93.91 |
| ^1B2g | 2 | 0.7872621 | 21.42249 | 172784.048 | 96.32 |
| ^1B2g | 3 | 0.9823859 | 26.73208 | 215608.783 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6792618 | 18.48365 | 149080.732 | 98.65 |
| ^3B2g | 2 | 0.7673792 | 20.88145 | 168420.269 | 98.87 |
| ^3B2g | 3 | 0.9725456 | 26.46431 | 213449.085 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7268541 | 19.77871 | 159526.041 | 93.91 |
| ^1B3g | 2 | 0.7872621 | 21.42249 | 172784.048 | 96.32 |
| ^1B3g | 3 | 0.9823859 | 26.73208 | 215608.783 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6792618 | 18.48365 | 149080.732 | 98.65 |
| ^3B3g | 2 | 0.7673792 | 20.88145 | 168420.269 | 98.87 |
| ^3B3g | 3 | 0.9725456 | 26.46431 | 213449.085 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9118338 | 24.81226 | 200124.393 | 96.62 |
| ^1Au | 2 | 0.9118552 | 24.81284 | 200129.081 | 96.65 |
| ^1Au | 3 | 1.2089254 | 32.89653 | 265328.446 | 1.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8888657 | 24.18727 | 195083.472 | 98.95 |
| ^3Au | 2 | 0.9127299 | 24.83664 | 200321.046 | 98.87 |
| ^3Au | 3 | 1.2132170 | 33.01331 | 266270.355 | 4.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1410969948
2 ^1Ag -198.1319215870
3 ^1Ag -198.0967807098
1 ^3Ag -198.1910900071
2 ^3Ag -198.1367159987
3 ^3Ag -198.0803229927
1 ^1B3u -198.7478955356
2 ^1B3u -198.2858216234
3 ^1B3u -198.0740684044
1 ^3B3u -198.8100590171
2 ^3B3u -198.3092539590
3 ^3B3u -198.1062973015
1 ^1B2u -198.7478955356
2 ^1B2u -198.2858216234
3 ^1B2u -198.0740684044
1 ^3B2u -198.8100590171
2 ^3B2u -198.3092539590
3 ^3B2u -198.1062973015
1 ^1B1g -198.1410975914
2 ^1B1g -198.1095576625
3 ^1B1g -198.0967806878
1 ^3B1g -198.1665761685
2 ^3B1g -198.1367148446
3 ^3B1g -198.1031851034
1 ^1B1u -198.3499817830
2 ^1B1u -198.2679802211
3 ^1B1u -198.1747191215
1 ^3B1u -198.5026152248
2 ^3B1u -198.3268165519
3 ^3B1u -198.2909494504
1 ^1B2g -198.4529604529
2 ^1B2g -198.3925525276
3 ^1B2g -198.1974286765
1 ^3B2g -198.5005527818
2 ^3B2g -198.4124353666
3 ^3B2g -198.2072689817
1 ^1B3g -198.4529604529
2 ^1B3g -198.3925525276
3 ^1B3g -198.1974286765
1 ^3B3g -198.5005527818
2 ^3B3g -198.4124353666
3 ^3B3g -198.2072689817
1 ^1Au -198.2679807493
2 ^1Au -198.2679593883
3 ^1Au -197.9708892197
1 ^3Au -198.2909488767
2 ^3Au -198.2670847322
3 ^3Au -197.9665975662
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.1798145835
Total CC3 energy: -199.1924161253
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8818867 | 23.99736 | 193551.766 | 1.62 |
| ^1Ag | 2 | 0.9017474 | 24.53779 | 197910.666 | 5.16 |
| ^1Ag | 3 | 1.0762343 | 29.28582 | 236206.119 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9907231 | 26.95895 | 217438.581 | 99.20 |
| ^3Ag | 2 | 1.0445062 | 28.42246 | 229242.601 | 98.96 |
| ^3Ag | 3 | 1.0982642 | 29.88529 | 241041.124 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4315421 | 11.74286 | 94712.549 | 96.40 |
| ^1B3u | 2 | 0.8930489 | 24.30110 | 196001.584 | 94.51 |
| ^1B3u | 3 | 1.1039745 | 30.04067 | 242294.398 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3697834 | 10.06232 | 81158.074 | 98.92 |
| ^3B3u | 2 | 0.8700920 | 23.67641 | 190963.125 | 98.34 |
| ^3B3u | 3 | 1.0722423 | 29.17720 | 235329.990 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4315421 | 11.74286 | 94712.549 | 96.40 |
| ^1B2u | 2 | 0.8930489 | 24.30110 | 196001.584 | 94.51 |
| ^1B2u | 3 | 1.1039745 | 30.04067 | 242294.398 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3697834 | 10.06232 | 81158.074 | 98.92 |
| ^3B2u | 2 | 0.8700920 | 23.67641 | 190963.125 | 98.34 |
| ^3B2u | 3 | 1.0722423 | 29.17720 | 235329.990 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8818864 | 23.99735 | 193551.689 | 0.95 |
| ^1B1g | 2 | 1.0714842 | 29.15657 | 235163.592 | 96.38 |
| ^1B1g | 3 | 1.0762363 | 29.28588 | 236206.553 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8471706 | 23.05269 | 185932.460 | 2.79 |
| ^3B1g | 2 | 1.0445058 | 28.42245 | 229242.519 | 98.96 |
| ^3B1g | 3 | 1.0732921 | 29.20576 | 235560.392 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8285928 | 22.54716 | 181855.105 | 95.92 |
| ^1B1u | 2 | 0.9128057 | 24.83871 | 200337.702 | 95.83 |
| ^1B1u | 3 | 1.0035177 | 27.30711 | 220246.686 | 94.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6772763 | 18.42962 | 148644.959 | 99.22 |
| ^3B1u | 2 | 0.8547510 | 23.25896 | 187596.166 | 98.88 |
| ^3B1u | 3 | 0.8898778 | 24.21481 | 195305.591 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7230389 | 19.67489 | 158688.691 | 91.77 |
| ^1B2g | 2 | 0.7880661 | 21.44437 | 172960.510 | 95.49 |
| ^1B2g | 3 | 0.9828368 | 26.74435 | 215707.743 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6772844 | 18.42984 | 148646.732 | 98.24 |
| ^3B2g | 2 | 0.7686902 | 20.91712 | 168707.998 | 98.61 |
| ^3B2g | 3 | 0.9737795 | 26.49789 | 213719.896 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7230389 | 19.67489 | 158688.691 | 91.77 |
| ^1B3g | 2 | 0.7880661 | 21.44437 | 172960.510 | 95.49 |
| ^1B3g | 3 | 0.9828368 | 26.74435 | 215707.743 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6772844 | 18.42984 | 148646.732 | 98.24 |
| ^3B3g | 2 | 0.7686902 | 20.91712 | 168707.998 | 98.61 |
| ^3B3g | 3 | 0.9737795 | 26.49789 | 213719.896 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9124286 | 24.82845 | 200254.929 | 95.46 |
| ^1Au | 2 | 0.9128050 | 24.83869 | 200337.539 | 95.83 |
| ^1Au | 3 | 1.0699955 | 29.11606 | 234836.857 | 1.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8898761 | 24.21476 | 195305.219 | 98.64 |
| ^3Au | 2 | 0.9136530 | 24.86176 | 200523.658 | 98.55 |
| ^3Au | 3 | 1.0748040 | 29.24690 | 235892.202 | 3.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3105293824
2 ^1Ag -198.2906687743
3 ^1Ag -198.1161818496
1 ^3Ag -198.2016930423
2 ^3Ag -198.1479099727
3 ^3Ag -198.0941519464
1 ^1B3u -198.7608739952
2 ^1B3u -198.2993671892
3 ^1B3u -198.0884416093
1 ^3B3u -198.8226327302
2 ^3B3u -198.3223241001
3 ^3B3u -198.1201737871
1 ^1B2u -198.7608739952
2 ^1B2u -198.2993671892
3 ^1B2u -198.0884416093
1 ^3B2u -198.8226327302
2 ^3B2u -198.3223241001
3 ^3B2u -198.1201737871
1 ^1B1g -198.3105297321
2 ^1B1g -198.1209319523
3 ^1B1g -198.1161798694
1 ^3B1g -198.3452454952
2 ^3B1g -198.1479103449
3 ^3B1g -198.1191239961
1 ^1B1u -198.3638232935
2 ^1B1u -198.2796103835
3 ^1B1u -198.1888983779
1 ^3B1u -198.5151398502
2 ^3B1u -198.3376650913
3 ^3B1u -198.3025383677
1 ^1B2g -198.4693772413
2 ^1B2g -198.4043500479
3 ^1B2g -198.2095793208
1 ^3B2g -198.5151317718
2 ^3B2g -198.4237259185
3 ^3B2g -198.2186366200
1 ^1B3g -198.4693772413
2 ^1B3g -198.4043500479
3 ^1B3g -198.2095793208
1 ^3B3g -198.5151317718
2 ^3B3g -198.4237259185
3 ^3B3g -198.2186366200
1 ^1Au -198.2799875238
2 ^1Au -198.2796111263
3 ^1Au -198.1224206667
1 ^3Au -198.3025400617
2 ^3Au -198.2787631038
3 ^3Au -198.1176121583
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7773.509 2187.575
Date and time (Linux) : Wed Oct 9 12:22:48 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 9 minutes 34 seconds
Total wall time used in DALTON: 36 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 12:22:48 2019
Host name : nazare090.cluster
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