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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-16.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 11:34:53 2019
Host name : nazare077.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 1.600
*******************************************************************
*********** 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 0.80000000 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 0.8000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.809721 0.000000 1.000000 0.000000
IC 6.809721 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 74214.35 MHz ( 2.475524 cm-1)
@ Nuclear repulsion energy : 50.625000000000 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 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.08 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
-26.441656 -2.189683 -0.683623
Huckel EHT eigenvalues for symmetry : 2
-0.925118
Huckel EHT eigenvalues for symmetry : 3
-0.925118
Huckel EHT eigenvalues for symmetry : 5
-26.426873 -1.293692 -0.334873
Huckel EHT eigenvalues for symmetry : 6
-0.534882
Huckel EHT eigenvalues for symmetry : 7
-0.534882
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:34:53 2019
Host name : nazare077.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 -197.236112774 5.14D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975017
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.928137467 1.25D+00 -6.92D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968248
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.978869716 3.69D-01 -5.07D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980146
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.983524967 6.64D-02 -4.66D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976427
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.983758348 7.04D-03 -2.33D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.977005
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.983760714 7.25D-04 -2.37D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976944
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.983760742 1.18D-04 -2.89D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976949
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.983760743 7.38D-06 -7.50D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.976948
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -197.983760743 7.06D-07 -3.35D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.983760743195 7.06D-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 -26.37560867 -2.48144929 -1.00828192 0.69354527 0.81270022
1.83855101 2.70900716 3.41166679 4.79579348 6.57521600
7.94581045 8.67698395 9.19563705 11.99025811 14.22343803
22.02199682
2 B3u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750
6.88834963 8.79390865 9.64040900
3 B2u -1.13774355 0.74625936 2.25775289 3.73847585 6.87289750
6.88834963 8.79390865 9.64040900
4 B1g 1.83855101 6.57521600 8.67698395
5 B1u -26.37167299 -1.27424820 0.58909055 1.31237261 1.57216613
2.62791373 3.25633573 3.84585410 7.80946363 8.32064219
8.88922869 9.12025543 10.79322278 16.14875113 22.43977869
34.61663962
6 B2g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268
8.53469971 9.70270353 11.69283309
7 B3g -0.41775462 0.97959930 3.30808645 4.62543270 7.68570268
8.53469971 9.70270353 11.69283309
8 Au 2.62791373 8.88922869 9.12025543
E(LUMO) : 0.58909055 au (symmetry 5)
- E(HOMO) : -0.41775462 au (symmetry 7)
------------------------------------------
gap : 1.00684517 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.148 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.983760743195
@ Nuclear repulsion: 50.625000000000
@ Electronic energy: -248.608760743195
@ Final gradient norm: 0.000000706408
Date and time (Linux) : Wed Oct 9 11:34:53 2019
Host name : nazare077.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 0.7032 -0.0261 0.0136 0.0430 0.0322 0.0000 -0.2221
2 F :s -0.0104 0.5841 0.3036 -0.1616 0.0772 0.0000 -1.1095
3 F :s 0.0055 -0.0052 -0.0169 -0.5041 0.0138 -0.0000 0.6389
4 F :s 0.0007 -0.1255 0.1837 1.9118 0.2268 -0.0000 -0.8953
5 F :pz -0.0078 -0.3792 0.6838 -0.1527 -0.0999 0.0000 0.4839
6 F :pz 0.0050 0.0721 -0.0491 -0.1020 -0.6716 -0.0000 -1.1710
7 F :pz 0.0027 0.1093 -0.1048 -0.0706 1.3163 -0.0000 0.7312
8 F :dxx 0.0007 -0.0038 0.0032 -0.0478 -0.0101 -0.0001 0.0805
9 F :dyy 0.0007 -0.0038 0.0032 -0.0478 -0.0101 0.0001 0.0805
10 F :dzz 0.0011 0.0152 -0.0155 -0.0592 0.0249 -0.0000 0.0830
11 F :dxx 0.0017 -0.0085 -0.0020 -0.3628 0.0221 -0.3049 0.7009
12 F :dyy 0.0017 -0.0085 -0.0020 -0.3628 0.0221 0.3049 0.7009
13 F :dzz 0.0009 0.0125 -0.0253 -0.3880 -0.0097 -0.0000 0.0701
14 F :fxxz -0.0002 0.0004 -0.0024 -0.0007 0.0495 0.0061 0.0635
15 F :fyyz -0.0002 0.0004 -0.0024 -0.0007 0.0495 -0.0061 0.0635
16 F :fzzz 0.0001 -0.0064 0.0039 0.0091 0.0484 -0.0000 0.0864
Orbital 8 9 10 11 12 13
1 F :s 0.6170 -0.3501 0.0000 0.3288 0.0000 0.2411
2 F :s 2.7197 -1.3937 0.0000 1.2674 0.0000 0.7525
3 F :s -0.6657 -0.0766 -0.0000 -0.4702 -0.0000 -0.5368
4 F :s 0.2088 0.7368 -0.0000 -0.0085 -0.0000 0.1259
5 F :pz 1.0528 1.9799 -0.0000 -0.5258 -0.0000 -0.1711
6 F :pz -1.8413 -3.2758 0.0000 1.3065 0.0000 -3.3615
7 F :pz 0.1887 -0.4654 -0.0000 -0.2652 -0.0000 0.4962
8 F :dxx -0.1040 0.0275 0.0583 0.1200 0.4034 -0.0550
9 F :dyy -0.1040 0.0275 -0.0583 0.1200 -0.4034 -0.0550
10 F :dzz -0.0869 0.0335 -0.0000 -0.5280 0.0000 -0.0558
11 F :dxx -0.4569 -0.1351 -0.0843 -0.3736 -0.1708 -0.2067
12 F :dyy -0.4569 -0.1351 0.0843 -0.3736 0.1708 -0.2067
13 F :dzz -0.8192 0.5294 -0.0000 0.0518 -0.0000 0.0128
14 F :fxxz 0.1208 0.1841 -0.3064 -0.1956 0.0498 0.5639
15 F :fyyz 0.1208 0.1841 0.3064 -0.1956 -0.0498 0.5639
16 F :fzzz 0.1344 0.3036 -0.0000 -0.1052 -0.0000 0.5647
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6862 -0.1539 0.1312 -2.4142 -0.0000 -0.4572 0.0186
2 F :px -0.0135 -0.8117 0.3472 3.9249 -0.0000 0.0148 3.1315
3 F :px -0.0984 0.8115 -0.1567 0.2491 0.0000 0.1954 -0.3846
4 F :dxz -0.0192 0.0141 0.0164 0.0246 -0.0000 -0.4227 -0.1477
5 F :dxz -0.0308 0.0351 0.6314 0.0562 0.0000 0.2732 0.0782
6 F :fxxx -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559
7 F :fxyy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559
8 F :fxzz 0.0076 0.0537 -0.0111 -0.3126 0.0000 0.3323 -0.4423
Orbital 8
1 F :px -0.2185
2 F :px 0.3217
3 F :px 0.0709
4 F :dxz 0.7249
5 F :dxz -0.3925
6 F :fxxx -0.1374
7 F :fxyy -0.1374
8 F :fxzz 0.2589
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6862 -0.1539 0.1312 -2.4142 0.0000 -0.4572 0.0186
2 F :py -0.0135 -0.8117 0.3472 3.9249 0.0000 0.0148 3.1315
3 F :py -0.0984 0.8115 -0.1567 0.2491 -0.0000 0.1954 -0.3846
4 F :dyz -0.0192 0.0141 0.0164 0.0246 0.0000 -0.4227 -0.1477
5 F :dyz -0.0308 0.0351 0.6314 0.0562 -0.0000 0.2732 0.0782
6 F :fxxy -0.0009 0.0589 -0.0184 -0.2861 0.4155 -0.0209 -0.5559
7 F :fyyy -0.0009 0.0589 -0.0184 -0.2861 -0.1385 -0.0209 -0.5559
8 F :fyzz 0.0076 0.0537 -0.0111 -0.3126 -0.0000 0.3323 -0.4423
Orbital 8
1 F :py -0.2185
2 F :py 0.3217
3 F :py 0.0709
4 F :dyz 0.7249
5 F :dyz -0.3925
6 F :fxxy -0.1374
7 F :fyyy -0.1374
8 F :fyzz 0.2589
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0001 -0.1166 0.8068
2 F :dxy 0.6098 0.1686 -0.3416
3 F :fxyz -0.0122 0.6128 0.0996
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7027 0.0038 -0.0499 0.0307 0.0136 0.0000 -0.1240
2 F :s -0.0131 0.6672 -0.4576 0.0892 -0.4409 0.0000 -0.2622
3 F :s 0.0045 -0.0013 0.0775 0.7202 -0.6463 0.0000 -1.0902
4 F :s -0.0011 0.1270 -5.2726 -9.2044 10.4924 -0.0000 2.8689
5 F :pz -0.0071 0.2929 0.0304 0.4794 0.6501 -0.0000 1.2450
6 F :pz 0.0099 -0.0263 0.2019 0.6751 -0.6814 0.0000 0.5260
7 F :pz 0.0034 -0.0641 2.8974 2.4576 -3.7938 0.0000 -0.4786
8 F :dxx 0.0007 0.0024 0.0040 0.0565 -0.0640 0.0033 -0.0929
9 F :dyy 0.0007 0.0024 0.0040 0.0565 -0.0640 -0.0033 -0.0929
10 F :dzz 0.0012 -0.0035 0.0083 0.0540 -0.0196 -0.0000 -0.0737
11 F :dxx 0.0014 0.0060 0.1013 0.5259 -0.6054 -0.4364 -0.5988
12 F :dyy 0.0014 0.0060 0.1013 0.5259 -0.6054 0.4364 -0.5988
13 F :dzz 0.0002 -0.0096 -0.1060 0.5170 -0.0310 0.0000 -1.5639
14 F :fxxz -0.0002 0.0002 0.0060 -0.0388 0.0234 0.0026 0.0707
15 F :fyyz -0.0002 0.0002 0.0060 -0.0388 0.0234 -0.0026 0.0707
16 F :fzzz -0.0005 0.0021 0.0248 -0.0165 -0.0365 -0.0000 0.0893
Orbital 8 9 10 11 12
1 F :s -0.4379 0.1986 0.0199 0.0000 0.0000
2 F :s -2.2350 0.9735 0.1373 0.0000 0.0000
3 F :s 1.2467 1.3051 -0.3488 0.0000 -0.0000
4 F :s -8.8180 -0.7898 1.6231 -0.0000 0.0000
5 F :pz 0.6427 1.3682 -1.6075 -0.0000 0.0000
6 F :pz -0.4181 -3.3973 3.0776 0.0000 -0.0000
7 F :pz 2.4889 -0.8310 -0.0414 0.0000 -0.0000
8 F :dxx 0.1255 0.1636 0.0564 0.4049 0.0955
9 F :dyy 0.1255 0.1636 0.0564 -0.4049 -0.0955
10 F :dzz 0.1166 0.0401 -0.0291 -0.0000 -0.0000
11 F :dxx 1.2725 0.3934 -0.3984 -0.2185 -0.2116
12 F :dyy 1.2725 0.3934 -0.3984 0.2185 0.2116
13 F :dzz 0.6516 1.7217 -0.2912 0.0000 0.0000
14 F :fxxz 0.0445 -0.1488 0.0864 -0.0903 0.4532
15 F :fyyz 0.0445 -0.1488 0.0864 0.0903 -0.4532
16 F :fzzz 0.0494 -0.2503 -0.4537 -0.0000 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7765 -0.2567 -0.9099 -2.5485 0.0000 -0.2548 -0.7971
2 F :px 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994
3 F :px 0.1689 1.7464 -0.6695 0.2700 0.0000 0.7291 -0.1582
4 F :dxz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621
5 F :dxz 0.0018 -0.0966 1.4320 -1.0341 0.0000 -1.1420 -1.2406
6 F :fxxx 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613
7 F :fxyy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613
8 F :fxzz 0.0010 0.0692 -0.1531 -0.3280 -0.0000 0.6346 -0.2639
Orbital 8
1 F :px 0.5440
2 F :px -1.5040
3 F :px -0.3216
4 F :dxz 0.6073
5 F :dxz 1.1155
6 F :fxxx 0.1570
7 F :fxyy 0.1570
8 F :fxzz -0.7855
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7765 -0.2567 -0.9099 -2.5485 -0.0000 -0.2548 -0.7971
2 F :py 0.0178 -0.8091 0.7106 5.0190 0.0000 -0.8332 5.1994
3 F :py 0.1689 1.7464 -0.6695 0.2700 -0.0000 0.7291 -0.1582
4 F :dyz 0.0046 0.0123 -0.0161 0.0175 -0.0000 0.5387 0.3621
5 F :dyz 0.0018 -0.0966 1.4320 -1.0341 -0.0000 -1.1420 -1.2406
6 F :fxxy 0.0011 0.0532 -0.0724 -0.3038 0.4529 0.2028 -0.6613
7 F :fyyy 0.0011 0.0532 -0.0724 -0.3038 -0.1510 0.2028 -0.6613
8 F :fyzz 0.0010 0.0692 -0.1531 -0.3280 0.0000 0.6346 -0.2639
Orbital 8
1 F :py 0.5440
2 F :py -1.5040
3 F :py -0.3216
4 F :dyz 0.6073
5 F :dyz 1.1155
6 F :fxxy 0.1570
7 F :fyyy 0.1570
8 F :fyzz -0.7855
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0067 -0.8098 -0.1910
2 F :dxy 0.8729 0.4369 0.4233
3 F :fxyz -0.0052 0.1805 -0.9064
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:34:53 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3756
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3717
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 : -198.4583640110618319
Iter. 1: Coupled cluster CC2 energy : -198.4583302926581041
Iter. 2: Coupled cluster CC2 energy : -198.4600744201100611
Iter. 3: Coupled cluster CC2 energy : -198.4602129920180857
Iter. 4: Coupled cluster CC2 energy : -198.4601875837129512
Iter. 5: Coupled cluster CC2 energy : -198.4601866308187539
Iter. 6: Coupled cluster CC2 energy : -198.4601868528229716
Iter. 7: Coupled cluster CC2 energy : -198.4601868799858551
Iter. 8: Coupled cluster CC2 energy : -198.4601868764981418
CC2 energy converged to within 0.10D-07 is -198.460186876498
Final 2-norm of the CC vector function: 3.68283451D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.9837607432
Total MP2 energy: -198.4583640111
Total CC2 energy: -198.4601868765
+--------------------------------------------+
! 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 0.9587375039 26.0885745762
2 1.0606792281 28.8625500000
3 1.2536751081 34.1142350400
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.501449372560216
@@ 1 2 -197.399507648373174
@@ 1 3 -197.206511768435007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9245 %
Double Excitation Contribution : 2.0755 %
||T1||/||T2|| : 6.8689
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 | | -0.697187 |
| 7 7 | 1 1 | 62 | | 0.697187 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.041251 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.041251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2133 %
Double Excitation Contribution : 2.7867 %
||T1||/||T2|| : 5.9064
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 | | 0.665565 |
| 7 7 | 1 1 | 62 | | 0.665565 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042419 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.069062 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0706 %
Double Excitation Contribution : 2.9294 %
||T1||/||T2|| : 5.7564
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 | | 0.954244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.036249 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.048763 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.048763 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.036402 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.036402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034231
--------------------------
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 0.8946441374 24.3445053546
2 0.9313742351 25.3439821550
3 1.1824119015 32.1750645464
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.565542739074147
@@ 1 2 -197.528812641381904
@@ 1 3 -197.277774974988432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.2938 % / 0.3232 %
||T1||/||T2|| : 12.6911
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 | | 0.683402 |
| 7 7 | 1 1 | 62 | | 0.683402 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.2239 % / 0.5239 %
||T1||/||T2|| : 11.5210
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 | | 0.698484 |
| 7 7 | 1 1 | 62 | | -0.698484 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.032979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0690 %
Double Excitation Contribution (+/-): 0.3058 % / 0.6252 %
||T1||/||T2|| : 10.3155
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 | | 0.947825 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.023509 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.023509 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.021698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019298
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6048560462 16.4589702658
2 1.1539962153 31.4018343903
3 1.2881580927 35.0525647833
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.855330830262119
@@ 2 2 -197.306190661235689
@@ 2 3 -197.172028783811584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9204 %
Double Excitation Contribution : 3.0796 %
||T1||/||T2|| : 5.6099
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 | | 0.980389 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.040869 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.036382 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.047136 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.070266 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040125 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0061 %
Double Excitation Contribution : 1.9939 %
||T1||/||T2|| : 7.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.896265 |
| 5 6 | 3 1 | 40 | | 0.380253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.005755 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.011396 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | 586 | 0.012868 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.005958 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | 1130 | -0.012730 |
| 4 3 3 3 | 3 6 1 1 | 30 39 | 2082 | -0.006279 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | 1878 | 0.012730 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | 0.010174 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | 0.010269 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | 2599 | -0.006333 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | 2653 | 0.006770 |
| 2 5 1 5 | 3 10 2 1 | 10 50 | 2656 | 0.006604 |
| 2 5 1 5 | 7 11 1 1 | 7 51 | 2707 | 0.024179 |
| 2 5 1 5 | 1 11 2 1 | 8 51 | 2708 | 0.009754 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | 2714 | 0.020770 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.012597 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | 2815 | 0.011016 |
| 2 5 1 5 | 2 13 2 1 | 9 53 | 2817 | 0.006486 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | 2822 | 0.010874 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.007025 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | 2558 | -0.007187 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.014862 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | 2618 | -0.009847 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | 2666 | 0.008746 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | 2667 | 0.010540 |
| 1 5 2 5 | 1 11 1 1 | 15 51 | 2715 | 0.006471 |
| 1 5 2 5 | 2 13 1 1 | 16 53 | 2824 | 0.006452 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | 2829 | 0.007946 |
| 1 5 2 5 | 9 13 1 1 | 23 53 | 2831 | 0.005686 |
| 1 5 2 5 | 7 14 1 1 | 21 54 | 2883 | 0.005670 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.021784 |
| 6 5 5 5 | 4 8 1 1 | 34 48 | 2572 | 0.006363 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.008528 |
| 6 5 5 5 | 4 9 1 1 | 34 49 | 2626 | -0.008273 |
| 6 5 5 5 | 5 9 1 1 | 35 49 | 2627 | -0.011141 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | 2679 | 0.014828 |
| 6 5 5 5 | 5 10 1 1 | 35 50 | 2681 | 0.005844 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.015124 |
| 6 5 5 5 | 6 13 1 1 | 36 53 | 2844 | 0.006993 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.007846 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.016388 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.024628 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | 2686 | 0.016346 |
| 5 5 6 5 | 5 10 1 1 | 42 50 | 2688 | 0.006164 |
| 5 5 6 5 | 10 10 1 1 | 47 50 | 2693 | 0.007912 |
| 5 5 6 5 | 11 10 1 1 | 48 50 | 2694 | -0.013889 |
| 5 5 6 5 | 11 12 1 1 | 48 52 | 2802 | 0.006015 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | 2803 | 0.010236 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | 2850 | 0.014150 |
| 5 5 6 5 | 6 13 1 1 | 43 53 | 2851 | 0.006474 |
| 5 5 6 5 | 12 14 1 1 | 49 54 | 2911 | 0.006735 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.015251 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | 2806 | -0.008168 |
| 2 6 1 6 | 3 3 2 1 | 10 57 | 3034 | 0.006594 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | 3510 | 0.012597 |
| 7 7 6 5 | 3 5 1 1 | 26 35 | 4956 | -0.006007 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | 6706 | -0.009097 |
| 6 5 1 1 | 4 6 2 2 | 11 20 | 6707 | -0.011389 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | 6708 | -0.019251 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | 6752 | 0.008118 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.019776 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | 6762 | 0.020888 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | 6763 | -0.010235 |
| 6 5 1 1 | 6 8 1 2 | 6 22 | 6810 | -0.006874 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | 6817 | -0.005884 |
| 5 5 2 1 | 1 6 1 2 | 15 20 | 6711 | -0.007190 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.019655 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | 6722 | 0.014068 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | 6724 | 0.010298 |
| 5 5 2 1 | 1 7 1 2 | 15 21 | 6765 | -0.006582 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | 6768 | -0.015944 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | 6769 | 0.017369 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | 6770 | -0.009534 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | 6776 | -0.009554 |
| 5 5 2 1 | 13 7 1 2 | 27 21 | 6777 | -0.010035 |
| 5 5 2 1 | 13 8 1 2 | 27 22 | 6831 | 0.010823 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | 6734 | -0.021429 |
| 2 5 5 1 | 2 8 1 2 | 33 22 | 6837 | -0.005981 |
| 2 5 5 1 | 3 8 1 2 | 34 22 | 6838 | 0.007618 |
| 1 5 6 1 | 1 6 1 2 | 39 20 | 6735 | -0.006683 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | 6741 | -0.016907 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | 6790 | 0.006262 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | 6748 | -0.016614 |
| 4 5 7 1 | 2 7 1 2 | 53 21 | 6803 | -0.008638 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.009093 |
| 6 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.007157 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | -0.008442 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | 8446 | -0.008000 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | 8556 | 0.009539 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | 8563 | 0.009389 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.010163 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | 8349 | 0.015570 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.010538 |
| 2 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.006158 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | 0.009935 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | 8309 | 0.009047 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | 8356 | 0.013854 |
| 6 2 1 6 | 6 1 2 1 | 13 56 | 8653 | -0.013251 |
| 6 2 1 6 | 7 1 2 1 | 14 56 | 8654 | -0.008699 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | 8701 | -0.007506 |
| 1 2 6 6 | 2 1 1 1 | 40 56 | 8680 | 0.007115 |
| 1 2 6 6 | 5 3 1 1 | 43 58 | 8791 | 0.006427 |
| 4 2 7 6 | 3 1 1 1 | 54 56 | 8694 | -0.007073 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | 9205 | 0.008000 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.006521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.005648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1008 %
Double Excitation Contribution : 2.8992 %
||T1||/||T2|| : 5.7872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.958041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.048168 |
| 1 1 2 1 | 3 10 1 1 | 17 10 | 503 | -0.035689 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.046852 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.043964 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.035525 |
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.042304 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.035786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034054
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5802625549 15.7897473248
2 1.0947422579 29.7894521902
3 1.2569256253 34.2026861144
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.879924321570257
@@ 2 2 -197.365444618612941
@@ 2 3 -197.203261251160853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9751 %
Double Excitation Contribution (+/-): 0.3307 % / 0.6943 %
||T1||/||T2|| : 9.8270
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 | | 0.985332 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.033793 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.027613 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.1893 % / 0.4267 %
||T1||/||T2|| : 12.7016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.879242 |
| 5 6 | 3 1 | 40 | | 0.411088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 2 2 | 14 19 | (-) 986 | -0.003226 |
| 2 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.003584 |
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006902 |
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.004468 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.006124 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006059 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.003749 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.004285 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004183 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006026 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004183 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006026 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004053 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.005982 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.004857 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.005846 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005252 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.005122 |
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004992 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003440 |
| 2 5 1 5 | 7 11 1 1 | 7 51 | (-) 2707 | -0.005004 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.007282 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.009501 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | -0.003405 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.005999 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.005017 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005332 |
| 2 5 1 5 | 2 13 2 1 | 9 53 | (-) 2817 | -0.003187 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004964 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005394 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.003765 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.004497 |
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.004938 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005065 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009251 |
| 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.003242 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | (+) 2618 | -0.003432 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.004319 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.003805 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.004788 |
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004502 |
| 1 5 2 5 | 2 13 1 1 | 16 53 | (-) 2824 | -0.003221 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004385 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003999 |
| 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003765 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.007046 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004047 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.008539 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.007052 |
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.003269 |
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.004498 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.006284 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004326 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004574 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.006812 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.009372 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.009114 |
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003560 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006055 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.007623 |
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004089 |
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003346 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005157 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.006461 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.007009 |
| 5 5 6 5 | 6 13 1 1 | 43 53 | (-) 2851 | -0.003217 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | -0.003948 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.006673 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004041 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003405 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.005999 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007664 |
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.003824 |
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.004418 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005617 |
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.003632 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004447 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008005 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003923 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.009449 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009361 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005386 |
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.003694 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.004334 |
| 5 5 2 1 | 1 6 1 2 | 15 20 | (-) 6711 | 0.003451 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009538 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.006658 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004955 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.007633 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007928 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004578 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.004394 |
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.006076 |
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.003784 |
| 5 5 2 1 | 2 10 1 2 | 16 24 | (+) 6928 | -0.004092 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.009829 |
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.003213 |
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004011 |
| 1 5 6 1 | 1 6 1 2 | 39 20 | (-) 6735 | 0.003238 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006765 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008018 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.005355 |
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.003789 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.008202 |
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.004555 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004056 |
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.005214 |
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.003348 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004053 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.003401 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004384 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004443 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004513 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004109 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003569 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.007290 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.005021 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.004807 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.005743 |
| 4 1 7 5 | 3 13 1 1 | 54 55 | (-) 8640 | -0.003321 |
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003727 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003904 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (-) 8701 | 0.003693 |
| 1 2 6 6 | 2 1 1 1 | 40 56 | (+) 8680 | 0.003214 |
| 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | 0.003854 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.003401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.003139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0085 %
Double Excitation Contribution (+/-): 0.3082 % / 0.6833 %
||T1||/||T2|| : 9.9931
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 | | 0.559891 |
| 2 1 | 1 2 | 8 | | 0.767900 |
| 5 6 | 3 1 | 40 | | 0.230201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 490 | 0.011846 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 491 | 0.008031 |
| 2 1 1 1 | 5 12 1 1 | 5 12 | (+) 599 | 0.004023 |
| 2 1 1 1 | 7 6 1 2 | 7 19 | (-) 979 | 0.009196 |
| 2 1 1 1 | 7 6 2 2 | 14 19 | (+) 986 | -0.007163 |
| 2 1 1 1 | 7 6 2 2 | 14 19 | (-) 986 | 0.010781 |
| 2 1 1 1 | 1 7 2 2 | 8 20 | (+) 1034 | 0.009189 |
| 2 1 1 1 | 2 8 2 2 | 9 21 | (-) 1089 | -0.004289 |
| 1 1 2 1 | 3 10 1 1 | 17 10 | (-) 503 | 0.010379 |
| 1 1 2 1 | 4 10 1 1 | 18 10 | (-) 504 | -0.004041 |
| 1 1 2 1 | 5 10 1 1 | 19 10 | (+) 505 | -0.006750 |
| 1 1 2 1 | 5 10 1 1 | 19 10 | (-) 505 | 0.004629 |
| 1 1 2 1 | 10 10 1 1 | 24 10 | (+) 510 | -0.010680 |
| 1 1 2 1 | 10 10 1 1 | 24 10 | (-) 510 | 0.011610 |
| 1 1 2 1 | 12 10 1 1 | 26 10 | (+) 512 | -0.004390 |
| 1 1 2 1 | 12 10 1 1 | 26 10 | (-) 512 | 0.004258 |
| 1 1 2 1 | 7 6 1 2 | 21 19 | (+) 993 | -0.006686 |
| 1 1 2 1 | 7 6 1 2 | 21 19 | (-) 993 | 0.006613 |
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.005615 |
| 1 1 2 1 | 9 6 1 2 | 23 19 | (-) 995 | 0.005035 |
| 1 1 2 1 | 9 9 1 2 | 23 22 | (+) 1157 | 0.004080 |
| 6 1 5 1 | 1 10 1 1 | 31 10 | (+) 517 | -0.006422 |
| 6 1 5 1 | 1 10 1 1 | 31 10 | (-) 517 | 0.006734 |
| 6 1 5 1 | 2 10 1 1 | 32 10 | (+) 518 | -0.004594 |
| 6 1 5 1 | 2 10 1 1 | 32 10 | (-) 518 | -0.011404 |
| 6 1 5 1 | 3 10 1 1 | 33 10 | (+) 519 | -0.009354 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | 0.016522 |
| 6 1 5 1 | 6 6 1 2 | 36 19 | (-) 1008 | 0.004451 |
| 5 1 6 1 | 4 1 1 1 | 41 1 | (+) 41 | 0.004621 |
| 5 1 6 1 | 6 1 1 1 | 43 1 | (+) 43 | 0.007401 |
| 5 1 6 1 | 8 9 1 1 | 45 9 | (-) 477 | 0.005555 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | -0.015782 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | 0.018095 |
| 5 1 6 1 | 10 10 1 1 | 47 10 | (+) 533 | -0.005212 |
| 5 1 6 1 | 10 10 1 1 | 47 10 | (-) 533 | 0.005159 |
| 5 1 6 1 | 12 5 1 2 | 49 18 | (-) 967 | 0.008277 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | -0.012506 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | 0.014237 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | -0.015042 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | 0.017140 |
| 8 1 7 1 | 3 10 1 1 | 54 10 | (-) 540 | 0.004589 |
| 2 3 1 3 | 1 2 1 1 | 1 35 | (-) 1837 | 0.004289 |
| 1 3 2 3 | 1 6 1 1 | 15 39 | (+) 2067 | 0.005447 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.004988 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.007350 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (-) 2598 | 0.003984 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.004352 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | (-) 2653 | -0.004015 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.005750 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.005039 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | (+) 2666 | -0.007816 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.006897 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004434 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.005144 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.006365 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.004992 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.004552 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (-) 4038 | -0.004008 |
| 7 1 6 3 | 7 3 1 1 | 30 20 | (+) 4405 | 0.006490 |
| 4 7 1 5 | 2 5 1 1 | 2 35 | (+) 4932 | 0.008599 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.004593 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.004831 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.004569 |
| 2 5 5 1 | 6 5 1 2 | 37 19 | (-) 6679 | -0.004071 |
| 6 7 1 3 | 1 6 2 1 | 8 41 | (-) 7838 | 0.007420 |
| 5 7 2 3 | 1 6 1 1 | 15 41 | (-) 7845 | 0.007921 |
| 5 7 2 3 | 8 6 1 1 | 22 41 | (-) 7852 | 0.011097 |
| 5 7 2 3 | 11 6 1 1 | 25 41 | (-) 7855 | 0.004444 |
| 2 7 5 3 | 5 5 1 1 | 36 40 | (-) 7812 | 0.004934 |
| 2 7 5 3 | 4 6 1 1 | 35 41 | (-) 7865 | 0.005925 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | (+) 7866 | 0.009090 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | (-) 7866 | -0.013790 |
| 1 7 6 3 | 11 5 1 1 | 49 40 | (-) 7825 | -0.015151 |
| 1 7 6 3 | 12 5 1 1 | 50 40 | (-) 7826 | -0.010103 |
| 1 7 6 3 | 4 6 1 1 | 42 41 | (+) 7872 | -0.005500 |
| 1 7 6 3 | 4 6 1 1 | 42 41 | (-) 7872 | 0.007012 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | (+) 7873 | 0.008860 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | (-) 7873 | -0.014017 |
| 1 7 6 3 | 12 7 1 1 | 50 42 | (-) 7934 | 0.005230 |
| 4 7 7 3 | 1 5 1 1 | 52 40 | (-) 7828 | -0.004269 |
| 6 1 1 5 | 5 8 1 1 | 5 50 | (-) 8321 | 0.011049 |
| 6 1 1 5 | 5 8 2 1 | 12 50 | (-) 8328 | 0.009776 |
| 6 1 1 5 | 1 11 2 1 | 8 53 | (-) 8486 | -0.004769 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.009217 |
| 8 1 3 5 | 3 7 1 1 | 31 49 | (-) 8293 | 0.004598 |
| 2 1 5 5 | 2 7 1 1 | 33 49 | (-) 8295 | 0.007685 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.011755 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.011895 |
| 2 1 5 5 | 3 8 1 1 | 34 50 | (-) 8350 | 0.004872 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011732 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.009090 |
| 1 1 6 5 | 11 7 1 1 | 49 49 | (-) 8311 | -0.005085 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.011215 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.012356 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.009535 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.010514 |
| 1 1 6 5 | 3 8 1 1 | 41 50 | (+) 8357 | -0.004150 |
| 1 1 6 5 | 3 8 1 1 | 41 50 | (-) 8357 | 0.004317 |
| 6 3 1 7 | 4 5 2 1 | 11 67 | (-) 9245 | 0.004586 |
| 3 1 6 7 | 2 4 1 1 | 25 45 | (-) 11049 | -0.005204 |
| 2 1 7 7 | 1 4 1 1 | 31 45 | (-) 11055 | -0.005164 |
| 2 1 7 7 | 6 4 1 1 | 36 45 | (-) 11060 | -0.004981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.003983
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6048560462 16.4589702658
2 1.1539962153 31.4018343903
3 1.2881580927 35.0525647833
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.855330830262119
@@ 3 2 -197.306190661235718
@@ 3 3 -197.172028783811584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9204 %
Double Excitation Contribution : 3.0796 %
||T1||/||T2|| : 5.6099
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 | | 0.980389 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.047136 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061159 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.070266 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040125 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.036382 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.040869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0061 %
Double Excitation Contribution : 1.9939 %
||T1||/||T2|| : 7.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.896265 |
| 5 7 | 3 1 | 43 | | 0.380253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.005755 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | 994 | 0.012730 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.005958 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.011396 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | 1334 | 0.012730 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | 586 | 0.012868 |
| 1 3 3 3 | 13 6 1 1 | 30 39 | 2082 | -0.006279 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.007025 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.007187 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | 2815 | -0.009847 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.014862 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | 2870 | 0.008746 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | 2871 | 0.010540 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | 2558 | 0.012597 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.016388 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.021784 |
| 1 5 3 5 | 12 12 1 1 | 29 52 | 2783 | 0.006363 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.008528 |
| 1 5 3 5 | 5 13 1 1 | 22 53 | 2830 | -0.008273 |
| 1 5 3 5 | 6 13 1 1 | 23 53 | 2831 | -0.011141 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | 2883 | 0.016346 |
| 1 5 3 5 | 6 14 1 1 | 23 54 | 2885 | 0.006164 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | 2890 | 0.014828 |
| 1 5 3 5 | 13 14 1 1 | 30 54 | 2892 | 0.005844 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.007846 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.015251 |
| 7 5 5 5 | 5 14 1 1 | 35 54 | 2897 | 0.007912 |
| 7 5 5 5 | 6 14 1 1 | 36 54 | 2898 | -0.013889 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | 0.010269 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | 0.010174 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | 2803 | -0.006333 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.024628 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | 2857 | 0.006770 |
| 5 5 7 5 | 12 13 1 1 | 52 53 | 2860 | 0.006604 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | 2911 | 0.020770 |
| 5 5 7 5 | 10 14 1 1 | 50 54 | 2912 | 0.006471 |
| 3 6 1 6 | 2 1 1 1 | 2 55 | 2918 | 0.024179 |
| 3 6 1 6 | 3 1 1 1 | 3 55 | 2919 | 0.009754 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | 3026 | 0.011016 |
| 3 6 1 6 | 4 3 1 1 | 4 57 | 3028 | 0.006486 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | 3033 | 0.007946 |
| 3 6 1 6 | 4 3 2 1 | 11 57 | 3035 | 0.005686 |
| 4 6 2 6 | 2 4 1 1 | 16 58 | 3094 | 0.005670 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | 3047 | 0.014150 |
| 1 6 3 6 | 7 3 1 1 | 24 57 | 3048 | 0.006474 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | 3054 | 0.015124 |
| 7 6 5 6 | 6 2 1 1 | 36 56 | 3006 | 0.006015 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | 3007 | 0.010236 |
| 7 6 5 6 | 1 3 1 1 | 31 57 | 3055 | 0.006993 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | 3010 | -0.008168 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | 2966 | 0.012597 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | 3019 | 0.010874 |
| 5 6 7 6 | 11 2 1 1 | 51 56 | 3021 | 0.006452 |
| 5 6 7 6 | 4 4 1 1 | 44 58 | 3122 | 0.006735 |
| 5 6 7 6 | 12 6 1 1 | 52 60 | 3238 | 0.006594 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | 5331 | -0.006007 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | 6913 | -0.009097 |
| 7 5 1 1 | 2 10 1 2 | 2 24 | 6914 | -0.011389 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | 6915 | -0.019251 |
| 7 5 1 1 | 6 10 1 2 | 6 24 | 6918 | -0.007190 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | 6968 | -0.015944 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | 6969 | 0.017369 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | 6970 | -0.009534 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.019776 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | 6976 | 0.020888 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | 6977 | -0.010235 |
| 7 5 1 1 | 6 11 2 2 | 13 25 | 6979 | -0.006582 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | 7024 | -0.005884 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.019655 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | 6929 | 0.014068 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | 6983 | -0.009554 |
| 8 5 2 1 | 3 12 1 2 | 17 26 | 7037 | -0.005981 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | 6931 | 0.010298 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | 6941 | -0.016907 |
| 5 5 3 1 | 1 11 1 2 | 18 25 | 6984 | -0.010035 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | 6997 | 0.006262 |
| 5 5 3 1 | 1 12 1 2 | 18 26 | 7038 | 0.007618 |
| 5 5 3 1 | 8 12 1 2 | 25 26 | 7045 | 0.010823 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | 6948 | -0.021429 |
| 3 5 5 1 | 6 10 1 2 | 37 24 | 6949 | -0.006683 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | 6955 | -0.016614 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | 6959 | 0.008118 |
| 1 5 7 1 | 3 11 1 2 | 44 25 | 7010 | -0.006874 |
| 1 5 7 1 | 10 11 1 2 | 51 25 | 7017 | -0.008638 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.009093 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.008442 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | 8556 | 0.013854 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.010163 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | 8563 | 0.015570 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.009935 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.009047 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | 8308 | 0.008000 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | 8653 | 0.008000 |
| 7 2 1 6 | 1 3 1 1 | 1 58 | 8749 | -0.007157 |
| 7 2 1 6 | 4 5 1 1 | 4 60 | 8860 | -0.013251 |
| 7 2 1 6 | 5 5 1 1 | 5 60 | 8861 | -0.008699 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | 8763 | 0.009389 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | 8722 | 0.010538 |
| 5 2 3 6 | 12 2 1 1 | 29 57 | 8723 | 0.006158 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | 8770 | 0.009539 |
| 5 2 3 6 | 14 5 1 1 | 31 60 | 8887 | 0.007115 |
| 3 2 5 6 | 3 7 1 1 | 34 62 | 8998 | 0.006427 |
| 1 2 7 6 | 4 5 1 1 | 45 60 | 8901 | -0.007506 |
| 1 2 7 6 | 11 5 1 1 | 52 60 | 8908 | -0.007073 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.006521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.005648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1008 %
Double Excitation Contribution : 2.8992 %
||T1||/||T2|| : 5.7872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.958041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.048168 |
| 1 1 3 1 | 7 10 1 1 | 24 10 | 510 | -0.035689 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.043964 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.046852 |
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.035786 |
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.042304 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.035525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034054
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5802625549 15.7897473248
2 1.0947422579 29.7894521902
3 1.2569256253 34.2026861144
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.879924321570286
@@ 3 2 -197.365444618612969
@@ 3 3 -197.203261251160853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9751 %
Double Excitation Contribution (+/-): 0.3307 % / 0.6943 %
||T1||/||T2|| : 9.8270
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 | | 0.985332 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029865 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.033793 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.027613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.1893 % / 0.4267 %
||T1||/||T2|| : 12.7016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.879242 |
| 5 7 | 3 1 | 43 | | 0.411088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006902 |
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.004468 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004183 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006026 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.003749 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.004285 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.006124 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004183 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006026 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006059 |
| 5 1 7 1 | 9 9 1 2 | 49 22 | (-) 1183 | -0.003226 |
| 5 1 7 1 | 12 13 1 2 | 52 26 | (+) 1402 | 0.003584 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.003765 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.004497 |
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.004938 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.003432 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.004319 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005065 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.003805 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.004788 |
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004502 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009251 |
| 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.003242 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003405 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.005999 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.009372 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.007046 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004047 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006055 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.007623 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.008539 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.007052 |
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.003269 |
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.004498 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004326 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004574 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.006673 |
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004089 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.004857 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.005846 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004053 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.005982 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005252 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.005122 |
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004992 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.009114 |
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003560 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003440 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.009501 |
| 3 6 1 6 | 2 1 1 1 | 2 55 | (-) 2918 | -0.005004 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.005017 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005332 |
| 3 6 1 6 | 4 3 1 1 | 4 57 | (-) 3028 | -0.003187 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004385 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003999 |
| 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003765 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.007009 |
| 1 6 3 6 | 7 3 1 1 | 24 57 | (-) 3048 | -0.003217 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.006284 |
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003346 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005157 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004041 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | 0.003405 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.005999 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004964 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005394 |
| 5 6 7 6 | 11 2 1 1 | 51 56 | (-) 3021 | -0.003221 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005617 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007664 |
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.003824 |
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.004418 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.006812 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.003948 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.007282 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.003632 |
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.006461 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004447 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008005 |
| 7 5 1 1 | 6 10 1 2 | 6 24 | (-) 6918 | 0.003451 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.007633 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007928 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004578 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.009449 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009361 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005386 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.004334 |
| 7 5 1 1 | 7 14 1 2 | 7 28 | (+) 7135 | -0.004092 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009538 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.006658 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.004394 |
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.003213 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004955 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008018 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.005355 |
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004011 |
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.006076 |
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.003784 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.009829 |
| 3 5 5 1 | 6 10 1 2 | 37 24 | (-) 6949 | 0.003238 |
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.003789 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.008202 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003923 |
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.003694 |
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.004555 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004056 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004053 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.005743 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004109 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.007290 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.005021 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.003401 |
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.005214 |
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.003348 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003401 |
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | 0.003727 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004513 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003569 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004384 |
| 5 2 3 6 | 14 5 1 1 | 31 60 | (+) 8887 | 0.003214 |
| 1 2 7 6 | 4 4 1 1 | 45 59 | (-) 8847 | -0.003321 |
| 1 2 7 6 | 4 5 1 1 | 45 60 | (-) 8901 | 0.003693 |
| 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | 0.003854 |
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006765 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.004807 |
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004443 |
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.003139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0085 %
Double Excitation Contribution (+/-): 0.3082 % / 0.6833 %
||T1||/||T2|| : 9.9931
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 | | 0.559891 |
| 3 1 | 1 2 | 8 | | 0.767900 |
| 5 7 | 3 1 | 43 | | 0.230201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 490 | 0.011846 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 491 | 0.008031 |
| 3 1 1 1 | 5 12 2 1 | 12 12 | (+) 606 | 0.004023 |
| 3 1 1 1 | 2 10 1 2 | 2 23 | (-) 1190 | 0.009196 |
| 3 1 1 1 | 2 10 2 2 | 9 23 | (+) 1197 | -0.006686 |
| 3 1 1 1 | 2 10 2 2 | 9 23 | (-) 1197 | 0.006613 |
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.005615 |
| 3 1 1 1 | 4 10 2 2 | 11 23 | (-) 1199 | 0.005035 |
| 3 1 1 1 | 4 13 2 2 | 11 26 | (+) 1361 | 0.004080 |
| 4 1 2 1 | 3 10 1 1 | 17 10 | (-) 503 | 0.011610 |
| 1 1 3 1 | 2 10 1 1 | 19 10 | (-) 505 | 0.004258 |
| 1 1 3 1 | 7 10 1 1 | 24 10 | (-) 510 | 0.010379 |
| 1 1 3 1 | 8 10 1 1 | 25 10 | (-) 511 | -0.004041 |
| 1 1 3 1 | 9 10 1 1 | 26 10 | (+) 512 | -0.006750 |
| 1 1 3 1 | 9 10 1 1 | 26 10 | (-) 512 | 0.004629 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | -0.012506 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | 0.014237 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | 0.016522 |
| 7 1 5 1 | 1 10 1 1 | 31 10 | (+) 517 | -0.006422 |
| 7 1 5 1 | 1 10 1 1 | 31 10 | (-) 517 | 0.006734 |
| 7 1 5 1 | 2 10 1 1 | 32 10 | (+) 518 | -0.004594 |
| 7 1 5 1 | 2 10 1 1 | 32 10 | (-) 518 | -0.011404 |
| 7 1 5 1 | 3 10 1 1 | 33 10 | (+) 519 | -0.009354 |
| 7 1 5 1 | 5 5 1 2 | 35 18 | (-) 953 | 0.004289 |
| 7 1 5 1 | 7 9 1 2 | 37 22 | (-) 1171 | 0.008277 |
| 7 1 5 1 | 1 10 1 2 | 31 23 | (-) 1219 | 0.004451 |
| 5 1 7 1 | 1 1 1 1 | 41 1 | (+) 41 | 0.004621 |
| 5 1 7 1 | 3 1 1 1 | 43 1 | (+) 43 | 0.007401 |
| 5 1 7 1 | 5 9 1 1 | 45 9 | (-) 477 | 0.005555 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | -0.015042 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | 0.017140 |
| 5 1 7 1 | 7 10 1 1 | 47 10 | (-) 533 | 0.004589 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | -0.015782 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | 0.018095 |
| 5 1 7 1 | 14 10 1 1 | 54 10 | (+) 540 | -0.005212 |
| 5 1 7 1 | 14 10 1 1 | 54 10 | (-) 540 | 0.005159 |
| 5 1 7 1 | 9 9 1 2 | 49 22 | (-) 1183 | 0.010781 |
| 5 1 7 1 | 10 10 1 2 | 50 23 | (+) 1238 | 0.009189 |
| 5 1 7 1 | 11 11 1 2 | 51 24 | (-) 1293 | 0.004289 |
| 1 3 3 3 | 5 6 1 1 | 22 39 | (+) 2074 | 0.005447 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.005750 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | (+) 2870 | -0.007816 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.005039 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.006365 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.006897 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004434 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.004988 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.007350 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (-) 2802 | 0.003984 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.004352 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | (-) 2857 | -0.004015 |
| 4 2 1 1 | 1 3 1 2 | 1 10 | (+) 4006 | 0.004390 |
| 8 2 5 1 | 2 3 1 2 | 22 10 | (+) 4027 | 0.006490 |
| 6 2 7 1 | 6 2 1 2 | 36 9 | (+) 4004 | 0.010680 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.004552 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (-) 4413 | -0.004008 |
| 2 1 3 2 | 1 6 1 1 | 14 20 | (+) 4389 | 0.007163 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.004992 |
| 3 5 2 6 | 1 8 1 1 | 7 45 | (+) 5307 | 0.008599 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.005144 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.004569 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.004593 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.004831 |
| 5 5 3 1 | 11 9 1 2 | 28 23 | (-) 6886 | -0.004071 |
| 7 7 1 3 | 1 6 2 1 | 8 41 | (-) 7838 | 0.007921 |
| 8 7 2 3 | 1 6 1 1 | 15 41 | (-) 7845 | 0.007420 |
| 5 7 3 3 | 5 6 1 1 | 22 41 | (-) 7852 | 0.011097 |
| 5 7 3 3 | 8 6 1 1 | 25 41 | (-) 7855 | 0.004444 |
| 3 7 5 3 | 5 5 1 1 | 36 40 | (-) 7812 | 0.004934 |
| 3 7 5 3 | 4 6 1 1 | 35 41 | (-) 7865 | 0.007012 |
| 3 7 5 3 | 5 6 1 1 | 36 41 | (-) 7866 | -0.014017 |
| 1 7 7 3 | 8 5 1 1 | 49 40 | (-) 7825 | -0.015151 |
| 1 7 7 3 | 9 5 1 1 | 50 40 | (-) 7826 | -0.010103 |
| 1 7 7 3 | 11 5 1 1 | 52 40 | (-) 7828 | -0.004269 |
| 1 7 7 3 | 1 6 1 1 | 42 41 | (-) 7872 | 0.005925 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | (+) 7873 | 0.009090 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | (-) 7873 | -0.013790 |
| 7 1 1 5 | 3 1 1 1 | 3 43 | (-) 7941 | 0.005230 |
| 7 1 1 5 | 3 12 1 1 | 3 54 | (-) 8535 | 0.011049 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.009217 |
| 5 1 3 5 | 5 11 1 1 | 22 53 | (-) 8500 | 0.004598 |
| 5 1 3 5 | 7 11 1 1 | 24 53 | (-) 8502 | 0.007685 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.012356 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.010514 |
| 5 1 3 5 | 8 12 1 1 | 25 54 | (-) 8557 | 0.004317 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.011755 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.011895 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011732 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.009090 |
| 3 1 5 5 | 1 12 1 1 | 32 54 | (-) 8564 | 0.004872 |
| 4 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.004586 |
| 4 1 6 5 | 2 11 1 1 | 40 53 | (-) 8518 | -0.005085 |
| 1 1 7 5 | 9 11 1 1 | 50 53 | (-) 8528 | 0.009776 |
| 7 2 1 6 | 6 2 1 1 | 6 57 | (-) 8700 | 0.004769 |
| 6 2 3 5 | 3 4 1 1 | 16 35 | (+) 10670 | 0.005500 |
| 6 2 3 5 | 4 4 1 1 | 17 35 | (+) 10671 | -0.008860 |
| 6 2 3 5 | 4 4 1 1 | 17 35 | (-) 10671 | -0.005204 |
| 3 2 6 5 | 2 4 1 1 | 25 35 | (-) 10679 | 0.004981 |
| 2 2 7 5 | 6 4 1 1 | 36 35 | (-) 10690 | -0.005164 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.009535 |
| 3 1 6 6 | 5 10 1 1 | 28 48 | (+) 11163 | 0.004150 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.011215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.003983
*******************************************************************************
--------------------------
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 0.9542794887 25.9672658096
2 0.9587375105 26.0885747550
3 1.3735263221 37.3755524737
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.505907387838022
@@ 4 2 -197.501449365987526
@@ 4 3 -197.086660554376522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6752 %
Double Excitation Contribution : 2.3248 %
||T1||/||T2|| : 6.4819
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 | | 0.695437 |
| 7 6 | 1 1 | 24 | | -0.695434 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.037145 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.037145 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037145 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.037145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197662
Printed all double excitations greater than 0.030495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5090 %
Double Excitation Contribution : 2.4910 %
||T1||/||T2|| : 6.2566
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 | | 0.695705 |
| 7 6 | 1 1 | 24 | | 0.695708 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.043240 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.039084 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039084 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.043239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8837 %
Double Excitation Contribution : 4.1163 %
||T1||/||T2|| : 4.8263
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 | | 0.690420 |
| 3 2 | 1 1 | 7 | | 0.690422 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | -0.041302 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | -0.041300 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043674 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040578
*******************************************************************************
--------------------------
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 0.9313739993 25.3439757382
2 0.9552423680 25.9934670904
3 1.3599155173 37.0051836346
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.528812877193786
@@ 4 2 -197.504944508457612
@@ 4 3 -197.100271359186934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.2239 % / 0.5239 %
||T1||/||T2|| : 11.5210
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 | | 0.698481 |
| 7 6 | 1 1 | 24 | | 0.698488 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.017519 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.017520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1718 %
Double Excitation Contribution (+/-): 0.2377 % / 0.5906 %
||T1||/||T2|| : 10.9425
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 | | 0.700900 |
| 7 6 | 1 1 | 24 | | -0.700871 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020822 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6382 %
Double Excitation Contribution (+/-): 0.4018 % / 0.9600 %
||T1||/||T2|| : 8.5106
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 | | 0.697334 |
| 3 2 | 1 1 | 7 | | 0.697346 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.005106 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005853 |
| 8 2 6 1 | 3 1 1 1 | 40 1 | (+) 40 | 0.005381 |
| 8 2 6 1 | 3 1 1 1 | 40 1 | (-) 40 | 0.004901 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.015860 |
| 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | -0.010687 |
| 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | -0.004987 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005853 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | 0.005106 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | -0.005746 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | -0.007499 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | -0.005746 |
| 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | -0.005401 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.015860 |
| 3 5 1 6 | 1 6 1 1 | 1 43 | (+) 2269 | 0.005380 |
| 3 5 1 6 | 1 6 1 1 | 1 43 | (-) 2269 | -0.004901 |
| 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | -0.010687 |
| 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | -0.004987 |
| 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | 0.005401 |
| 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.005988 |
| 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.008801 |
| 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | 0.005748 |
| 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | 0.005748 |
| 3 1 2 1 | 4 12 1 2 | 10 25 | (+) 3814 | -0.004824 |
| 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.008008 |
| 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | -0.007853 |
| 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | 0.009126 |
| 2 1 3 1 | 2 12 1 1 | 15 12 | (+) 3338 | -0.004824 |
| 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.008007 |
| 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | -0.007853 |
| 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | 0.009125 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (+) 3379 | -0.004911 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.020900 |
| 2 1 3 1 | 7 13 1 1 | 20 13 | (-) 3380 | 0.005042 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.005956 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.018290 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | 0.018818 |
| 2 1 3 1 | 2 13 1 2 | 15 26 | (+) 3856 | -0.004880 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.012171 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (+) 3862 | -0.004911 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.020899 |
| 8 1 5 1 | 2 13 1 2 | 22 26 | (-) 3863 | 0.005042 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.012766 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.018291 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | 0.018819 |
| 7 1 6 1 | 4 13 1 1 | 27 13 | (+) 3387 | -0.004880 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.012766 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.012170 |
| 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.006133 |
| 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.005988 |
| 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.008801 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.005955 |
| 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.006133 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.005525 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012405 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.005525 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012405 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.005088 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.005599 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.005088 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006100 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.006100 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.005598 |
| 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.011176 |
| 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.013568 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.015228 |
| 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | -0.010429 |
| 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | -0.005945 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018189 |
| 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014726 |
| 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006122 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014313 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011690 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012814 |
| 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | 0.015246 |
| 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004888 |
| 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005495 |
| 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.005880 |
| 2 1 7 5 | 5 1 1 1 | 35 43 | (-) 9937 | 0.005098 |
| 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | 0.010501 |
| 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | 0.012337 |
| 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | 0.010500 |
| 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.011175 |
| 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.013567 |
| 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011692 |
| 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004888 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.015228 |
| 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | -0.010430 |
| 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | -0.005945 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014311 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012814 |
| 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005495 |
| 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | 0.012336 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018189 |
| 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014727 |
| 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006121 |
| 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.005880 |
| 2 2 7 6 | 7 1 1 1 | 37 56 | (-) 10420 | 0.005098 |
| 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | 0.015245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.004668
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7090148403 19.2932752287
2 0.7499513302 20.4072137851
3 1.1600610449 31.5668668008
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.751172036244043
@@ 5 2 -197.710235546288374
@@ 5 3 -197.300125831560308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5519 %
Double Excitation Contribution : 2.4481 %
||T1||/||T2|| : 6.3125
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 | | -0.697399 |
| 3 7 | 1 1 | 63 | | 0.697399 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033987 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.043834 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.040795 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.043834 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033987 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.040795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2663 %
Double Excitation Contribution : 2.7337 %
||T1||/||T2|| : 5.9649
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 | | 0.695029 |
| 3 7 | 1 1 | 63 | | 0.695029 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.044935 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.036073 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.041272 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.036073 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.044935 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.041272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6387 %
Double Excitation Contribution : 3.3613 %
||T1||/||T2|| : 5.3620
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 | | 0.969679 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.052712 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.041323 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.058377 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.058377 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.042820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196610
Printed all double excitations greater than 0.036667
*******************************************************************************
--------------------------
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. 63
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6625758632 18.0296063813
2 0.6916475612 18.8206875246
3 1.1278569616 30.6905491166
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.797611013317180
@@ 5 2 -197.768539315338444
@@ 5 3 -197.332329914876766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2871 %
Double Excitation Contribution (+/-): 0.2537 % / 0.4592 %
||T1||/||T2|| : 11.8018
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 | | 0.698394 |
| 3 7 | 1 1 | 63 | | 0.698394 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019278 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1997 %
Double Excitation Contribution (+/-): 0.2464 % / 0.5539 %
||T1||/||T2|| : 11.1332
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 | | 0.702423 |
| 3 7 | 1 1 | 63 | | -0.702423 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019912 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9261 %
Double Excitation Contribution (+/-): 0.3868 % / 0.6870 %
||T1||/||T2|| : 9.5980
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 | | 0.967668 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.026003 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.028487 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.026003 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.028487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020725
*******************************************************************************
--------------------------
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. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6372053355 17.3392392042
2 0.7909738944 21.5234945395
3 1.2738820070 34.6640927302
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.822981541025513
@@ 6 2 -197.669212982136543
@@ 6 3 -197.186304869514061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4106 %
Double Excitation Contribution : 2.5894 %
||T1||/||T2|| : 6.1335
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 | | 0.976919 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.033483 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.038662 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.034093 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.057509 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1237 %
Double Excitation Contribution : 2.8763 %
||T1||/||T2|| : 5.8110
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 | | 0.973449 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.066901 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.055973 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037570 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.038824 |
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.034412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1896 %
Double Excitation Contribution : 4.8104 %
||T1||/||T2|| : 4.4484
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 | | 0.967706 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 4 9 1 1 | 32 23 | 1550 | -0.044608 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.047728 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.058920 |
| 6 1 1 1 | 7 6 1 2 | 7 19 | 4705 | -0.044474 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047018 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.073156 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.064234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043865
*******************************************************************************
--------------------------
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. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6179163102 16.8143581277
2 0.7811028089 21.2548886416
3 1.2575859588 34.2206547008
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.842270566251841
@@ 6 2 -197.679084067557426
@@ 6 3 -197.202600917740114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1551 %
Double Excitation Contribution (+/-): 0.2721 % / 0.5728 %
||T1||/||T2|| : 10.8334
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 | | 0.989644 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019017 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.026293 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020245 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.023482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0664 %
Double Excitation Contribution (+/-): 0.2865 % / 0.6470 %
||T1||/||T2|| : 10.3012
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 | | 0.987729 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030939 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024717 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.028116 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.019517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3217 %
Double Excitation Contribution (+/-): 0.5352 % / 1.1431 %
||T1||/||T2|| : 7.6540
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 | | 0.973913 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028362 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.035694 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | (+) 4740 | -0.029384 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.031561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025910
*******************************************************************************
--------------------------
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. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6372053355 17.3392392042
2 0.7909738944 21.5234945395
3 1.2738820070 34.6640927302
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.822981541025541
@@ 7 2 -197.669212982136571
@@ 7 3 -197.186304869514032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4106 %
Double Excitation Contribution : 2.5894 %
||T1||/||T2|| : 6.1335
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 | | 0.976919 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.033483 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.034093 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.038662 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046935 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.057509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1237 %
Double Excitation Contribution : 2.8763 %
||T1||/||T2|| : 5.8110
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 | | 0.973449 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037570 |
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.034412 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.038824 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.055973 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.066901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1896 %
Double Excitation Contribution : 4.8104 %
||T1||/||T2|| : 4.4484
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 | | 0.967706 |
+-----------------------------------------------------------------------------+
| 3 1 7 3 | 6 11 1 1 | 68 28 | 1931 | -0.044608 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.058920 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.047728 |
| 7 1 1 1 | 2 10 1 2 | 2 23 | 6914 | -0.044474 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047018 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.064234 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.073156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043865
*******************************************************************************
--------------------------
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. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6179163102 16.8143581277
2 0.7811028089 21.2548886416
3 1.2575859588 34.2206547008
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.842270566251869
@@ 7 2 -197.679084067557454
@@ 7 3 -197.202600917740114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1551 %
Double Excitation Contribution (+/-): 0.2721 % / 0.5728 %
||T1||/||T2|| : 10.8334
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 | | 0.989644 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020245 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019017 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.023482 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.026293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0664 %
Double Excitation Contribution (+/-): 0.2865 % / 0.6470 %
||T1||/||T2|| : 10.3012
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 | | 0.987729 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024717 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.019517 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.028116 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3217 %
Double Excitation Contribution (+/-): 0.5352 % / 1.1431 %
||T1||/||T2|| : 7.6540
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 | | 0.973913 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028362 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | (+) 6935 | -0.029384 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.031561 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.035694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025910
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 31
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 0.7090147002 19.2932714173
2 0.7121758665 19.3792911284
3 1.6237182547 44.1836212766
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.751172176309694
@@ 8 2 -197.748011009996304
@@ 8 3 -196.836468621825986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5519 %
Double Excitation Contribution : 2.4481 %
||T1||/||T2|| : 6.3125
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 | | 0.697405 |
| 3 6 | 1 1 | 24 | | 0.697393 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.039345 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.035439 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.035440 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6187 %
Double Excitation Contribution : 2.3813 %
||T1||/||T2|| : 6.4026
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 | | 0.697505 |
| 3 6 | 1 1 | 24 | | -0.697479 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.039204 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.034090 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034091 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.039205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8525 %
Double Excitation Contribution : 4.1475 %
||T1||/||T2|| : 4.8074
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 | | 0.691298 |
| 7 2 | 1 1 | 7 | | 0.691370 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.045348 |
| 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | -0.040939 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.045344 |
| 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | -0.040944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040731
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 31
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 0.6916482651 18.8207066807
2 0.7140245264 19.4295957233
3 1.6098582440 43.8064712003
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.768538611365727
@@ 8 2 -197.746162350094750
@@ 8 3 -196.850328632524622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1997 %
Double Excitation Contribution (+/-): 0.2464 % / 0.5539 %
||T1||/||T2|| : 11.1335
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 | | 0.702401 |
| 3 6 | 1 1 | 24 | | 0.702444 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018802 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.018798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1424 %
Double Excitation Contribution (+/-): 0.2629 % / 0.5947 %
||T1||/||T2|| : 10.7520
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 | | 0.702947 |
| 3 6 | 1 1 | 24 | | -0.702930 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019173 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6262 %
Double Excitation Contribution (+/-): 0.4012 % / 0.9726 %
||T1||/||T2|| : 8.4729
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 | | 0.700573 |
| 7 2 | 1 1 | 7 | | 0.700580 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.005808 |
| 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.005809 |
| 6 4 2 1 | 1 2 1 1 | 29 2 | (+) 98 | -0.005260 |
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.010354 |
| 7 4 3 1 | 1 2 1 1 | 36 2 | (+) 105 | -0.005260 |
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.010354 |
| 2 4 6 1 | 6 1 1 1 | 61 1 | (-) 61 | -0.005006 |
| 3 4 7 1 | 6 1 1 1 | 68 1 | (-) 68 | -0.005006 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.015549 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.015043 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.010577 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.010183 |
| 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | 0.004968 |
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005884 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.015548 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.015042 |
| 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004710 |
| 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | -0.004711 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.010577 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.010183 |
| 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | 0.004968 |
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005884 |
| 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | 0.005369 |
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | -0.013464 |
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | -0.010507 |
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | -0.013463 |
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | -0.010506 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014625 |
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005213 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.011034 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.013477 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.011034 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.013477 |
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020411 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016138 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016520 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.005806 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.005417 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006510 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014467 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004948 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005426 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012465 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014467 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011516 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012465 |
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016518 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020411 |
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005427 |
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006073 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.005417 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006510 |
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006073 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.005577 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.005806 |
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005815 |
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | -0.005225 |
| 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005021 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.006009 |
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.006809 |
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | 0.005225 |
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005815 |
| 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005021 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.006009 |
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.006809 |
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009811 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.006520 |
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.006520 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.005877 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.006805 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.008238 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010792 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.005877 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.006805 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.008238 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010792 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | 0.019830 |
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.005665 |
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | 0.017611 |
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.007012 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014625 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012758 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | -0.005369 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | 0.019829 |
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.005664 |
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014091 |
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | 0.017612 |
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.007013 |
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005214 |
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014091 |
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012758 |
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009811 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.005577 |
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004948 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011516 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.004688
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 : -198.4601868764981418
Iter. 1: Coupled cluster CCSD energy : -198.4605975316191291
Iter. 2: Coupled cluster CCSD energy : -198.4646777109494451
Iter. 3: Coupled cluster CCSD energy : -198.4648767348341778
Iter. 4: Coupled cluster CCSD energy : -198.4648756431099628
Iter. 5: Coupled cluster CCSD energy : -198.4648875889430144
Iter. 6: Coupled cluster CCSD energy : -198.4648873073506365
Iter. 7: Coupled cluster CCSD energy : -198.4648872122452588
Iter. 8: Coupled cluster CCSD energy : -198.4648871843181155
Iter. 9: Coupled cluster CCSD energy : -198.4648871771697145
CCSD energy converged to within 0.10D-07 is -198.464887177170
Final 2-norm of the CC vector function: 1.92135060D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.4601868765
Total CCSD energy: -198.4648871772
+--------------------------------------------+
! 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 0.9585502817 26.0834799988
2 1.0670915151 29.0370372033
3 1.2558086032 34.1722903957
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.506336895508724
@@ 1 2 -197.397795662116550
@@ 1 3 -197.209078573974693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6507 %
Double Excitation Contribution : 2.3493 %
||T1||/||T2|| : 6.4471
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 | | -0.695505 |
| 7 7 | 1 1 | 62 | | 0.695505 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.032217 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.032217 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.046103 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.046103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1376 %
Double Excitation Contribution : 2.8624 %
||T1||/||T2|| : 5.8254
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 | | 0.660815 |
| 7 7 | 1 1 | 62 | | 0.660815 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.043982 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062336 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7186 %
Double Excitation Contribution : 3.2814 %
||T1||/||T2|| : 5.4291
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 | | 0.945691 |
| 1 1 | 2 2 | 15 | | -0.200006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.040306 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.045653 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.045653 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.038631 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.037681 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.037681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036229
--------------------------
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 0.8944429458 24.3390306525
2 0.9318468912 25.3568437825
3 1.1826534288 32.1816368396
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.570444231352695
@@ 1 2 -197.533040285925296
@@ 1 3 -197.282233748322426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3962 %
Double Excitation Contribution (+/-): 0.2865 % / 0.3174 %
||T1||/||T2|| : 12.8301
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 | | 0.682178 |
| 7 7 | 1 1 | 62 | | 0.682178 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.027683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2507 %
Double Excitation Contribution (+/-): 0.1828 % / 0.5665 %
||T1||/||T2|| : 11.5092
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 | | 0.697585 |
| 7 7 | 1 1 | 62 | | -0.697585 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.034573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.2548 % / 0.6953 %
||T1||/||T2|| : 10.2105
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 | | 0.943802 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.023203 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.023203 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.022549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019494
*******************************************************************************
--------------------------
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 0.6112033848 16.6316901348
2 1.1524006150 31.3584158984
3 1.2869462240 35.0195881586
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.853683792349187
@@ 2 2 -197.312486562175224
@@ 2 3 -197.177940953178194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution : 3.0723 %
||T1||/||T2|| : 5.6169
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 | | 0.979869 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039182 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051738 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.071304 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.037511 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5491 %
Double Excitation Contribution : 2.4509 %
||T1||/||T2|| : 6.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.890431 |
| 5 6 | 3 1 | 40 | | 0.382735 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.016163 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | 586 | 0.014021 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.007158 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | 1130 | -0.013407 |
| 4 3 3 3 | 3 6 1 1 | 30 39 | 2082 | -0.006779 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | 1878 | 0.013407 |
| 5 3 6 3 | 6 6 1 1 | 43 39 | 2095 | 0.006566 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | 0.010948 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | 0.011388 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | 2653 | 0.008902 |
| 2 5 1 5 | 3 10 2 1 | 10 50 | 2656 | 0.007349 |
| 2 5 1 5 | 7 11 1 1 | 7 51 | 2707 | 0.027251 |
| 2 5 1 5 | 1 11 2 1 | 8 51 | 2708 | 0.010689 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | 2714 | 0.021851 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.013879 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | 2815 | 0.009507 |
| 2 5 1 5 | 2 13 2 1 | 9 53 | 2817 | 0.006446 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | 2822 | 0.010041 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.008346 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | 2558 | -0.008784 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | 2611 | -0.017383 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | 2618 | -0.007879 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | 2666 | 0.009625 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | 2667 | 0.010859 |
| 1 5 2 5 | 1 11 1 1 | 15 51 | 2715 | 0.006565 |
| 1 5 2 5 | 2 13 1 1 | 16 53 | 2824 | 0.006270 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | 2829 | 0.007363 |
| 1 5 2 5 | 7 14 1 1 | 21 54 | 2883 | 0.006698 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.028267 |
| 6 5 5 5 | 4 8 1 1 | 34 48 | 2572 | 0.007297 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.010433 |
| 6 5 5 5 | 4 9 1 1 | 34 49 | 2626 | -0.011588 |
| 6 5 5 5 | 5 9 1 1 | 35 49 | 2627 | -0.014923 |
| 6 5 5 5 | 6 9 1 1 | 36 49 | 2628 | -0.006770 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | 2679 | 0.013572 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.013393 |
| 6 5 5 5 | 6 13 1 1 | 36 53 | 2844 | 0.007258 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.007333 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.018545 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.025022 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | 2686 | 0.017719 |
| 5 5 6 5 | 10 10 1 1 | 47 50 | 2693 | 0.007975 |
| 5 5 6 5 | 11 10 1 1 | 48 50 | 2694 | -0.017025 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | 2803 | 0.010143 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | 2850 | 0.012509 |
| 5 5 6 5 | 12 14 1 1 | 49 54 | 2911 | 0.008505 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.012463 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | 2806 | -0.008250 |
| 2 6 1 6 | 3 3 2 1 | 10 57 | 3034 | 0.007551 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | 3510 | 0.013879 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | 4038 | -0.007183 |
| 4 7 1 5 | 2 5 1 1 | 2 35 | 4932 | 0.008524 |
| 3 7 2 5 | 6 1 1 1 | 12 31 | 4794 | 0.006770 |
| 7 7 6 5 | 2 5 1 1 | 25 35 | 4955 | 0.010365 |
| 7 7 6 5 | 3 5 1 1 | 26 35 | 4956 | -0.007084 |
| 7 7 6 5 | 4 5 1 1 | 27 35 | 4957 | 0.008438 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | 6706 | -0.009312 |
| 6 5 1 1 | 4 6 2 2 | 11 20 | 6707 | -0.011798 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | 6708 | -0.019832 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | 6752 | 0.007646 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.022422 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | 6762 | 0.020207 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | 6763 | -0.009894 |
| 6 5 1 1 | 6 8 1 2 | 6 22 | 6810 | -0.008593 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | 6817 | -0.007161 |
| 5 5 2 1 | 1 6 1 2 | 15 20 | 6711 | -0.007143 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.020429 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | 6722 | 0.014769 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | 6724 | 0.009555 |
| 5 5 2 1 | 1 7 1 2 | 15 21 | 6765 | -0.006423 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | 6768 | -0.016999 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | 6769 | 0.016061 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | 6770 | -0.008526 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | 6776 | -0.011926 |
| 5 5 2 1 | 13 7 1 2 | 27 21 | 6777 | -0.012246 |
| 5 5 2 1 | 13 8 1 2 | 27 22 | 6831 | 0.012203 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | 6734 | -0.022221 |
| 2 5 5 1 | 2 8 1 2 | 33 22 | 6837 | -0.008235 |
| 2 5 5 1 | 3 8 1 2 | 34 22 | 6838 | 0.008076 |
| 1 5 6 1 | 1 6 1 2 | 39 20 | 6735 | -0.007114 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | 6741 | -0.015876 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | 6790 | 0.007564 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | 6748 | -0.017265 |
| 4 5 7 1 | 2 7 1 2 | 53 21 | 6803 | -0.012259 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.010569 |
| 6 1 1 5 | 3 12 2 1 | 10 54 | 8542 | -0.007335 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | 8446 | -0.009489 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | 8556 | 0.010325 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | 8563 | 0.009855 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.026378 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | 8349 | 0.018479 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.011034 |
| 2 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.006600 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | 0.009939 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | 8309 | 0.011675 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.012362 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | 8356 | 0.015426 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.007289 |
| 6 2 1 6 | 6 1 2 1 | 13 56 | 8653 | -0.013926 |
| 6 2 1 6 | 7 1 2 1 | 14 56 | 8654 | -0.009433 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | 8701 | -0.006829 |
| 1 2 6 6 | 2 1 1 1 | 40 56 | 8680 | 0.006786 |
| 1 2 6 6 | 5 3 1 1 | 43 58 | 8791 | 0.006483 |
| 4 2 7 6 | 3 1 1 1 | 54 56 | 8694 | -0.006371 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | 9205 | 0.009489 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.014391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.006262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4741 %
Double Excitation Contribution : 3.5259 %
||T1||/||T2|| : 5.2309
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 | | 0.237944 |
| 2 1 | 1 2 | 8 | | 0.944856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.053767 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.046393 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.041353 |
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.046366 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037555
*******************************************************************************
--------------------------
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 0.5860179724 15.9463602008
2 1.0916003868 29.7039575300
3 1.2554516385 34.1625768936
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.878869204775583
@@ 2 2 -197.373286790332543
@@ 2 3 -197.209435538620596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0656 %
Double Excitation Contribution (+/-): 0.2530 % / 0.6813 %
||T1||/||T2|| : 10.2969
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 | | 0.984833 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.033876 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.023543 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2768 %
Double Excitation Contribution (+/-): 0.1712 % / 0.5520 %
||T1||/||T2|| : 11.7161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.874518 |
| 5 6 | 3 1 | 40 | | 0.415263 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006098 |
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.004696 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.006435 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003428 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006731 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004262 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005306 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004270 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006517 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004270 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006517 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004184 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.007071 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.004622 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.006893 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.004366 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.003711 |
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004684 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003637 |
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003546 |
| 2 5 1 5 | 3 10 2 1 | 10 50 | (-) 2656 | -0.003402 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.007689 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.011247 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | -0.003480 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.006718 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004730 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005048 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004478 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005087 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.004948 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.007290 |
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.007561 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.004715 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009067 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003466 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004354 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005403 |
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004414 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.003968 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003772 |
| 1 5 2 5 | 8 13 1 1 | 22 53 | (-) 2830 | 0.003465 |
| 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003430 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.006320 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004626 |
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004761 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009030 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008157 |
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.003769 |
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003841 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004811 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.003888 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.004488 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.006865 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.011518 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.012294 |
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003693 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006350 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009019 |
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004371 |
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003645 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005243 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005647 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006363 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005403 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004174 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003480 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.006718 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007216 |
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004110 |
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003645 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.004691 |
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.004996 |
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004094 |
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.007748 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004684 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008234 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003781 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.012717 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009448 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005671 |
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004629 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.005856 |
| 5 5 2 1 | 1 6 1 2 | 15 20 | (-) 6711 | 0.003474 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.008860 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.006615 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004627 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.008600 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007473 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004201 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003672 |
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.010170 |
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004233 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.009884 |
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004445 |
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004376 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.005812 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.007872 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.005687 |
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004045 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.008815 |
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005442 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004598 |
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007136 |
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005228 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004889 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004061 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004455 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004543 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004771 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.005096 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.003920 |
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003482 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003649 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.010327 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.007781 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.008127 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.004925 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006613 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.003667 |
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.003505 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003657 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (-) 8701 | 0.003425 |
| 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | 0.003576 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004061 |
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.004881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.003402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8801 %
Double Excitation Contribution (+/-): 0.2653 % / 0.8546 %
||T1||/||T2|| : 9.3964
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 | | 0.562531 |
| 2 1 | 1 2 | 8 | | 0.761106 |
| 5 6 | 3 1 | 40 | | 0.235242 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.023432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021165
*******************************************************************************
--------------------------
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 0.6112033848 16.6316901348
2 1.1524006150 31.3584158984
3 1.2869462240 35.0195881586
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.853683792349159
@@ 3 2 -197.312486562175224
@@ 3 3 -197.177940953178165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution : 3.0723 %
||T1||/||T2|| : 5.6169
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 | | 0.979869 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051738 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056062 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.071304 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.037511 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5491 %
Double Excitation Contribution : 2.4509 %
||T1||/||T2|| : 6.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.890431 |
| 5 7 | 3 1 | 43 | | 0.382735 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 6 1 2 | 22 19 | 994 | 0.013407 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.007158 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.016163 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | 1334 | 0.013407 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | 586 | 0.014021 |
| 1 3 3 3 | 13 6 1 1 | 30 39 | 2082 | -0.006779 |
| 5 3 7 3 | 10 6 1 1 | 50 39 | 2102 | 0.006566 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.008346 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | 2762 | -0.008784 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | 2815 | -0.007879 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | 2822 | -0.017383 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | 2870 | 0.009625 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | 2871 | 0.010859 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | 2558 | 0.013879 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.018545 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.028267 |
| 1 5 3 5 | 12 12 1 1 | 29 52 | 2783 | 0.007297 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.010433 |
| 1 5 3 5 | 5 13 1 1 | 22 53 | 2830 | -0.011588 |
| 1 5 3 5 | 6 13 1 1 | 23 53 | 2831 | -0.014923 |
| 1 5 3 5 | 7 13 1 1 | 24 53 | 2832 | 0.006770 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | 2883 | 0.017719 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | 2890 | 0.013572 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.007333 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.012463 |
| 7 5 5 5 | 5 14 1 1 | 35 54 | 2897 | 0.007975 |
| 7 5 5 5 | 6 14 1 1 | 36 54 | 2898 | -0.017025 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | 0.011388 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | 0.010948 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.025022 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | 2857 | 0.008902 |
| 5 5 7 5 | 12 13 1 1 | 52 53 | 2860 | 0.007349 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | 2911 | 0.021851 |
| 5 5 7 5 | 10 14 1 1 | 50 54 | 2912 | 0.006565 |
| 3 6 1 6 | 2 1 1 1 | 2 55 | 2918 | 0.027251 |
| 3 6 1 6 | 3 1 1 1 | 3 55 | 2919 | 0.010689 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | 3026 | 0.009507 |
| 3 6 1 6 | 4 3 1 1 | 4 57 | 3028 | 0.006446 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | 3033 | 0.007363 |
| 4 6 2 6 | 2 4 1 1 | 16 58 | 3094 | 0.006698 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | 3047 | 0.012509 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | 3054 | 0.013393 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | 3007 | 0.010143 |
| 7 6 5 6 | 1 3 1 1 | 31 57 | 3055 | 0.007258 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | 3010 | -0.008250 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | 2966 | 0.013879 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | 3019 | 0.010041 |
| 5 6 7 6 | 11 2 1 1 | 51 56 | 3021 | 0.006270 |
| 5 6 7 6 | 4 4 1 1 | 44 58 | 3122 | 0.008505 |
| 5 6 7 6 | 12 6 1 1 | 52 60 | 3238 | 0.007551 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | 4413 | -0.007183 |
| 3 6 2 5 | 3 1 1 1 | 9 31 | 4791 | 0.006770 |
| 3 5 2 6 | 1 8 1 1 | 7 45 | 5307 | 0.008524 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | 5330 | 0.010365 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | 5331 | -0.007084 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | 5332 | 0.008438 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | 6913 | -0.009312 |
| 7 5 1 1 | 2 10 1 2 | 2 24 | 6914 | -0.011798 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | 6915 | -0.019832 |
| 7 5 1 1 | 6 10 1 2 | 6 24 | 6918 | -0.007143 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | 6968 | -0.016999 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | 6969 | 0.016061 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | 6970 | -0.008526 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.022422 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | 6976 | 0.020207 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | 6977 | -0.009894 |
| 7 5 1 1 | 6 11 2 2 | 13 25 | 6979 | -0.006423 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | 7024 | -0.007161 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.020429 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | 6929 | 0.014769 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | 6983 | -0.011926 |
| 8 5 2 1 | 3 12 1 2 | 17 26 | 7037 | -0.008235 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | 6931 | 0.009555 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | 6941 | -0.015876 |
| 5 5 3 1 | 1 11 1 2 | 18 25 | 6984 | -0.012246 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | 6997 | 0.007564 |
| 5 5 3 1 | 1 12 1 2 | 18 26 | 7038 | 0.008076 |
| 5 5 3 1 | 8 12 1 2 | 25 26 | 7045 | 0.012203 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | 6948 | -0.022221 |
| 3 5 5 1 | 6 10 1 2 | 37 24 | 6949 | -0.007114 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | 6955 | -0.017265 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | 6959 | 0.007646 |
| 1 5 7 1 | 3 11 1 2 | 44 25 | 7010 | -0.008593 |
| 1 5 7 1 | 10 11 1 2 | 51 25 | 7017 | -0.012259 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | 7894 | 0.010569 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.012362 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | 8556 | 0.015426 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.026378 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | 8563 | 0.018479 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | 0.009939 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | 8516 | 0.011675 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | 8308 | 0.009489 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.007289 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | 8653 | 0.009489 |
| 7 2 1 6 | 1 3 1 1 | 1 58 | 8749 | -0.007335 |
| 7 2 1 6 | 4 5 1 1 | 4 60 | 8860 | -0.013926 |
| 7 2 1 6 | 5 5 1 1 | 5 60 | 8861 | -0.009433 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | 8763 | 0.009855 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | 8722 | 0.011034 |
| 5 2 3 6 | 12 2 1 1 | 29 57 | 8723 | 0.006600 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | 8770 | 0.010325 |
| 5 2 3 6 | 14 5 1 1 | 31 60 | 8887 | 0.006786 |
| 3 2 5 6 | 3 7 1 1 | 34 62 | 8998 | 0.006483 |
| 1 2 7 6 | 4 5 1 1 | 45 60 | 8901 | -0.006829 |
| 1 2 7 6 | 11 5 1 1 | 52 60 | 8908 | -0.006371 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.014391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.006262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4741 %
Double Excitation Contribution : 3.5259 %
||T1||/||T2|| : 5.2309
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 | | 0.237944 |
| 3 1 | 1 2 | 8 | | 0.944856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.053767 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.041353 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.046393 |
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.046366 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037555
*******************************************************************************
--------------------------
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 0.5860179724 15.9463602008
2 1.0916003868 29.7039575300
3 1.2554516385 34.1625768936
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.878869204775555
@@ 3 2 -197.373286790332543
@@ 3 3 -197.209435538620568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0656 %
Double Excitation Contribution (+/-): 0.2530 % / 0.6813 %
||T1||/||T2|| : 10.2969
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 | | 0.984833 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028054 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.033876 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.023543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2768 %
Double Excitation Contribution (+/-): 0.1712 % / 0.5520 %
||T1||/||T2|| : 11.7161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.874518 |
| 5 7 | 3 1 | 43 | | 0.415263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006098 |
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.004696 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004270 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006517 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004262 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005306 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.006435 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003428 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004270 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006517 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006731 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.004948 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007290 |
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.007561 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003466 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.004715 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004354 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005403 |
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004414 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009067 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003480 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.006718 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.011518 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.006320 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004626 |
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004761 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006350 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009019 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009030 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008157 |
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.003769 |
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003841 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.003888 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.004488 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005403 |
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004371 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.004622 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.006893 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004184 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.007071 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.004366 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.003711 |
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004684 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.012294 |
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003693 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003637 |
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003546 |
| 5 5 7 5 | 12 13 1 1 | 52 53 | (-) 2860 | -0.003402 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.011247 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004730 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005048 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.003968 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003772 |
| 3 6 1 6 | 3 3 2 1 | 10 57 | (-) 3034 | 0.003465 |
| 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003430 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006363 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004811 |
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003645 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005243 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004174 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | 0.003480 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.006718 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004478 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005087 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.004691 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007216 |
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004110 |
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003645 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.006865 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.004996 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004094 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.007689 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.007748 |
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005647 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004684 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008234 |
| 7 5 1 1 | 6 10 1 2 | 6 24 | (-) 6918 | 0.003474 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.008600 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007473 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004201 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.012717 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009448 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005671 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.005856 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.008860 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.006615 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003672 |
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004445 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004627 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.007872 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.005687 |
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004376 |
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.010170 |
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004233 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.009884 |
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004045 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.008815 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003781 |
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004629 |
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005442 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004598 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004889 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.008127 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006613 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.005096 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.003920 |
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003482 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.010327 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.007781 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.003667 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004061 |
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007136 |
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005228 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004061 |
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | 0.003505 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004771 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003649 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004455 |
| 1 2 7 6 | 4 5 1 1 | 45 60 | (-) 8901 | 0.003425 |
| 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | 0.003576 |
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.005812 |
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.004881 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.004925 |
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004543 |
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.003402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8801 %
Double Excitation Contribution (+/-): 0.2653 % / 0.8546 %
||T1||/||T2|| : 9.3964
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 | | 0.562531 |
| 3 1 | 1 2 | 8 | | 0.761106 |
| 5 7 | 3 1 | 43 | | 0.235242 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.023432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021165
*******************************************************************************
--------------------------
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 0.9547308612 25.9795482812
2 0.9585499451 26.0834708403
3 1.3721330033 37.3376383400
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.510156315970136
@@ 4 2 -197.506337232079630
@@ 4 3 -197.092754173868485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4239 %
Double Excitation Contribution : 2.5761 %
||T1||/||T2|| : 6.1496
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 | | 0.693772 |
| 7 6 | 1 1 | 24 | | -0.693773 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.040729 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040729 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.040729 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.040729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197407
Printed all double excitations greater than 0.032101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1501 %
Double Excitation Contribution : 2.8499 %
||T1||/||T2|| : 5.8386
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 | | 0.693720 |
| 7 6 | 1 1 | 24 | | 0.693720 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.049050 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042932 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.042932 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.049050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9490 %
Double Excitation Contribution : 6.0510 %
||T1||/||T2|| : 3.9403
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 | | 0.682665 |
| 3 2 | 1 1 | 7 | | 0.682665 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.079879 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.067712 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.067712 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.079879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049198
*******************************************************************************
--------------------------
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 0.9318500562 25.3569299058
2 0.9551223060 25.9902000356
3 1.3612450064 37.0413608730
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.533037120953111
@@ 4 2 -197.509764871187286
@@ 4 3 -197.103642170769717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.1827 % / 0.5665 %
||T1||/||T2|| : 11.5096
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 | | 0.697584 |
| 7 6 | 1 1 | 24 | | 0.697585 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.019169 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.019169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1491 %
Double Excitation Contribution (+/-): 0.1909 % / 0.6600 %
||T1||/||T2|| : 10.7947
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 | | 0.700011 |
| 7 6 | 1 1 | 24 | | -0.700011 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023354 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.023354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4920 %
Double Excitation Contribution (+/-): 0.3123 % / 1.1957 %
||T1||/||T2|| : 8.0815
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 | | 0.695765 |
| 3 2 | 1 1 | 7 | | 0.695766 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.033833 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024560
*******************************************************************************
--------------------------
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 0.7099685202 19.3192261800
2 0.7533018674 20.4983865395
3 1.1666989042 31.7474921402
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.754918656976400
@@ 5 2 -197.711585309784226
@@ 5 3 -197.298188272945083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2880 %
Double Excitation Contribution : 2.7120 %
||T1||/||T2|| : 5.9894
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 | | -0.696295 |
| 3 7 | 1 1 | 63 | | 0.696295 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046709 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.048941 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046709 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.048941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0832 %
Double Excitation Contribution : 2.9168 %
||T1||/||T2|| : 5.7693
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 | | 0.694254 |
| 3 7 | 1 1 | 63 | | 0.694254 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046280 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.047398 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046280 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.047398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5318 %
Double Excitation Contribution : 3.4682 %
||T1||/||T2|| : 5.2757
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 | | 0.966759 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.051034 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.044868 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.052102 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.052102 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.047862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037246
*******************************************************************************
--------------------------
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 0.6629751592 18.0404717775
2 0.6929208631 18.8553358318
3 1.1321332380 30.8069125172
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.801912018013098
@@ 5 2 -197.771966314110273
@@ 5 3 -197.332753939127088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2969 %
Double Excitation Contribution (+/-): 0.2226 % / 0.4805 %
||T1||/||T2|| : 11.8836
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 | | 0.698113 |
| 3 7 | 1 1 | 63 | | 0.698113 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020344 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2064 %
Double Excitation Contribution (+/-): 0.1973 % / 0.5963 %
||T1||/||T2|| : 11.1807
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 | | 0.702252 |
| 3 7 | 1 1 | 63 | | -0.702252 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.020724 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.3021 % / 0.7103 %
||T1||/||T2|| : 9.8882
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 | | 0.964675 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.020219 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.022536 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.026369 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.022536 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.026369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020124
*******************************************************************************
--------------------------
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 0.6387527060 17.3813452986
2 0.7929800248 21.5780841263
3 1.2804550087 34.8429532043
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.826134471151363
@@ 6 2 -197.671907152347273
@@ 6 3 -197.184432168507698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1529 %
Double Excitation Contribution : 2.8471 %
||T1||/||T2|| : 5.8415
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 | | 0.974878 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.037081 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.039712 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.064726 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.046689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8886 %
Double Excitation Contribution : 3.1114 %
||T1||/||T2|| : 5.5803
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 | | 0.970967 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.071750 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.053972 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037215 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.039011 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2432 %
Double Excitation Contribution : 5.7568 %
||T1||/||T2|| : 4.0461
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 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.064888 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.104490 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.050287 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.071573 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.057189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194158
Printed all double excitations greater than 0.047987
*******************************************************************************
--------------------------
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 0.6196510506 16.8615628152
2 0.7829174186 21.3042666832
3 1.2635226661 34.3822007247
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.845236126526260
@@ 6 2 -197.681969758534166
@@ 6 3 -197.201364511088002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2263 % / 0.6133 %
||T1||/||T2|| : 10.8674
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 | | 0.989189 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.020914 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028752 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.024140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.2283 % / 0.6895 %
||T1||/||T2|| : 10.3902
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 | | 0.986860 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.032304 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.021485 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.027848 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1888 %
Double Excitation Contribution (+/-): 0.4210 % / 1.3903 %
||T1||/||T2|| : 7.3628
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 | | 0.970810 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.033752 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.050529 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.035891 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.028681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026916
*******************************************************************************
--------------------------
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 0.6387527060 17.3813452986
2 0.7929800248 21.5780841263
3 1.2804550087 34.8429532043
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.826134471151363
@@ 7 2 -197.671907152347245
@@ 7 3 -197.184432168507698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1529 %
Double Excitation Contribution : 2.8471 %
||T1||/||T2|| : 5.8415
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 | | 0.974878 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.037081 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.039712 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.046689 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.064726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8886 %
Double Excitation Contribution : 3.1114 %
||T1||/||T2|| : 5.5803
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 | | 0.970967 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037215 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.039011 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036329 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.053972 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.071750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2432 %
Double Excitation Contribution : 5.7568 %
||T1||/||T2|| : 4.0461
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 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.104490 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.064888 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.050287 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.057189 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.071573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194158
Printed all double excitations greater than 0.047987
*******************************************************************************
--------------------------
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 0.6196510506 16.8615628152
2 0.7829174186 21.3042666832
3 1.2635226661 34.3822007247
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.845236126526231
@@ 7 2 -197.681969758534137
@@ 7 3 -197.201364511088002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2263 % / 0.6133 %
||T1||/||T2|| : 10.8674
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 | | 0.989189 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.020914 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.024140 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.2283 % / 0.6895 %
||T1||/||T2|| : 10.3902
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 | | 0.986860 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.021485 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020091 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.027848 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.032304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1888 %
Double Excitation Contribution (+/-): 0.4210 % / 1.3903 %
||T1||/||T2|| : 7.3628
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 | | 0.970810 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.050529 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.033752 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.028681 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.035891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026916
*******************************************************************************
--------------------------
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 0.7099682726 19.3192194426
2 0.7132777277 19.4092742970
3 1.5770718401 42.9143077675
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.754918904570815
@@ 8 2 -197.751609449463956
@@ 8 3 -196.887815337076148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2880 %
Double Excitation Contribution : 2.7120 %
||T1||/||T2|| : 5.9894
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 | | 0.696294 |
| 3 6 | 1 1 | 24 | | 0.696295 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.043800 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036433 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.036433 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4089 %
Double Excitation Contribution : 2.5911 %
||T1||/||T2|| : 6.1314
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 | | 0.696575 |
| 3 6 | 1 1 | 24 | | -0.696578 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.043379 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.034751 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034751 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.043379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0789 %
Double Excitation Contribution : 99.9211 %
||T1||/||T2|| : 0.0281
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 | | 0.006597 |
| 2 7 | 2 1 | 32 | | 0.010113 |
| 3 6 | 1 1 | 24 | | 0.006597 |
| 3 6 | 2 1 | 25 | | 0.010113 |
| 6 3 | 1 1 | 14 | | -0.015098 |
| 7 2 | 1 1 | 7 | | -0.015070 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.651854 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.651833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.005618
Printed all double excitations greater than 0.199921
*******************************************************************************
--------------------------
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 0.6929212200 18.8553455451
2 0.7151348021 19.4598078614
3 1.5700667309 42.7236890506
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.771965957152048
@@ 8 2 -197.749752375088036
@@ 8 3 -196.894820446240089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2064 %
Double Excitation Contribution (+/-): 0.1973 % / 0.5963 %
||T1||/||T2|| : 11.1809
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 | | 0.702252 |
| 3 6 | 1 1 | 24 | | 0.702252 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.020693 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1416 %
Double Excitation Contribution (+/-): 0.2141 % / 0.6443 %
||T1||/||T2|| : 10.7467
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 | | 0.702757 |
| 3 6 | 1 1 | 24 | | -0.702757 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020864 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5734 %
Double Excitation Contribution (+/-): 0.1422 % / 99.2845 %
||T1||/||T2|| : 0.0759
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 | | -0.052026 |
| 7 2 | 1 1 | 7 | | -0.052053 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.670865 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.671124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.015144
Printed all double excitations greater than 0.199426
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 : -198.4648871771697145
Iter. 1: Coupled cluster CC3 energy : -198.4746642209910590
Iter. 2: Coupled cluster CC3 energy : -198.4744978548844188
Iter. 3: Coupled cluster CC3 energy : -198.4745929144489764
Iter. 4: Coupled cluster CC3 energy : -198.4746107352424929
Iter. 5: Coupled cluster CC3 energy : -198.4746085336273325
Iter. 6: Coupled cluster CC3 energy : -198.4746085681739203
Iter. 7: Coupled cluster CC3 energy : -198.4746086175136099
Iter. 8: Coupled cluster CC3 energy : -198.4746086091624306
CC3 energy converged to within 0.10D-07 is -198.474608609162
Final 2-norm of the CC vector function: 1.95500938D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.4648871772
Total CC3 energy: -198.4746086092
+--------------------------------------------+
! 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= 1.255809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9605224268 26.1371447967
2 1.0682023683 29.0672650574
3 1.2557819475 34.1715650587
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.514086182408334
@@ 1 2 -197.406406240875810
@@ 1 3 -197.218826661613974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2306 %
Double Excitation Contribution : 2.7694 %
||T1||/||T2|| : 5.9253
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 | | -0.693954 |
| 7 7 | 1 1 | 62 | | 0.693954 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034817 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034817 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052628 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4148 %
Double Excitation Contribution : 3.5852 %
||T1||/||T2|| : 5.1858
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 | | 0.658884 |
| 7 7 | 1 1 | 62 | | 0.658884 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051794 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075679 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4451 %
Double Excitation Contribution : 4.5549 %
||T1||/||T2|| : 4.5776
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 | | 0.940815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.043890 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.056176 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.056176 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.054086 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.054086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042684
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= 1.255782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960522 26.137144
2 1.068202 29.067263
3 1.255782 34.171564
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.218826708287509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2306 %
Double Excitation Contribution : 2.7694 %
||T1||/||T2|| : 5.9253
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 | | -0.693954 |
| 7 7 | 1 1 | 62 | | 0.693954 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034817 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034817 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052628 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4148 %
Double Excitation Contribution : 3.5852 %
||T1||/||T2|| : 5.1858
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 | | 0.658884 |
| 7 7 | 1 1 | 62 | | 0.658884 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051794 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.075679 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4451 %
Double Excitation Contribution : 4.5549 %
||T1||/||T2|| : 4.5776
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 | | 0.940815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.043890 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.056176 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.056176 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.054086 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.054086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042684
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= 1.068202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960331 26.131930
2 1.067912 29.059356
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= 1.067912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960330 26.131918
2 1.067911 29.059337
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.406697576369169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2501 %
Double Excitation Contribution : 2.7499 %
||T1||/||T2|| : 5.9469
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 | | -0.694026 |
| 7 7 | 1 1 | 62 | | 0.694026 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034681 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034681 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052285 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4519 %
Double Excitation Contribution : 3.5481 %
||T1||/||T2|| : 5.2138
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 | | 0.659096 |
| 7 7 | 1 1 | 62 | | 0.659096 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.051371 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.074895 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.051371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037673
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.960230 26.129200
Converged root to diff. 0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.514378153451815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2604 %
Double Excitation Contribution : 2.7396 %
||T1||/||T2|| : 5.9583
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 | | -0.694063 |
| 7 7 | 1 1 | 62 | | 0.694063 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034611 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034611 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.052109 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.052109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197241
Printed all double excitations greater than 0.033104
--------------------------
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= 1.182653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8977854363 24.4299844440
2 0.9344077317 25.4265277968
3 1.1842306289 32.2245546353
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.576823172908604
@@ 1 2 -197.540200877432994
@@ 1 3 -197.290377980295517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2869 %
Double Excitation Contribution (+/-): 0.3513 % / 0.3618 %
||T1||/||T2|| : 11.7998
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 | | 0.681911 |
| 7 7 | 1 1 | 62 | | 0.681911 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1094 %
Double Excitation Contribution (+/-): 0.2151 % / 0.6755 %
||T1||/||T2|| : 10.5494
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 | | 0.697032 |
| 7 7 | 1 1 | 62 | | -0.697032 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.3260 % / 0.8569 %
||T1||/||T2|| : 9.1400
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 | | 0.943592 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.027649 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.027649 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.024672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021752
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= 1.184231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897789 24.430076
2 0.934411 25.426621
3 1.184235 32.224665
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.290373906183589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2869 %
Double Excitation Contribution (+/-): 0.3513 % / 0.3618 %
||T1||/||T2|| : 11.7998
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 | | 0.681911 |
| 7 7 | 1 1 | 62 | | 0.681911 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1094 %
Double Excitation Contribution (+/-): 0.2151 % / 0.6755 %
||T1||/||T2|| : 10.5494
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 | | 0.697032 |
| 7 7 | 1 1 | 62 | | -0.697032 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.040267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.3260 % / 0.8569 %
||T1||/||T2|| : 9.1400
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 | | 0.943592 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.027649 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.027649 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.024672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021752
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897461 24.421161
2 0.934123 25.418785
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897461 24.421146
2 0.934123 25.418770
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.540485963553294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2935 %
Double Excitation Contribution (+/-): 0.3470 % / 0.3595 %
||T1||/||T2|| : 11.8548
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 | | 0.681937 |
| 7 7 | 1 1 | 62 | | 0.681937 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1179 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6689 %
||T1||/||T2|| : 10.6001
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 | | 0.697067 |
| 7 7 | 1 1 | 62 | | -0.697067 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.039884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018784
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.897461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.897425 24.420167
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.577183966833246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2944 %
Double Excitation Contribution (+/-): 0.3465 % / 0.3592 %
||T1||/||T2|| : 11.8624
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 | | 0.681939 |
| 7 7 | 1 1 | 62 | | 0.681939 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.032136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016800
*******************************************************************************
--------------------------
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= 1.286946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6147615872 16.7285137463
2 1.1519616948 31.3464722711
3 1.2877959605 35.0427106660
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.859847021982745
@@ 2 2 -197.322646914409717
@@ 2 3 -197.186812648632952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0488 %
Double Excitation Contribution : 3.9512 %
||T1||/||T2|| : 4.9304
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 | | 0.975270 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045189 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.059273 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.086212 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.044033 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.070477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0570 %
Double Excitation Contribution : 2.9430 %
||T1||/||T2|| : 5.7427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.887039 |
| 5 6 | 3 1 | 40 | | 0.384552 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037738 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2433 %
Double Excitation Contribution : 4.7567 %
||T1||/||T2|| : 4.4747
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 | | 0.278877 |
| 2 1 | 1 2 | 8 | | 0.927311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.054116 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.048633 |
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.048976 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.073533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043620
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= 1.287796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614764 16.728585
2 1.151962 31.346470
3 1.287797 35.042740
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.186811579785484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0488 %
Double Excitation Contribution : 3.9512 %
||T1||/||T2|| : 4.9304
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 | | 0.975270 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.045189 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.059273 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.086212 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.044033 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.070477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0570 %
Double Excitation Contribution : 2.9430 %
||T1||/||T2|| : 5.7427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.887039 |
| 5 6 | 3 1 | 40 | | 0.384552 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037738 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2433 %
Double Excitation Contribution : 4.7567 %
||T1||/||T2|| : 4.4747
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 | | 0.278876 |
| 2 1 | 1 2 | 8 | | 0.927312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.054116 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.048633 |
| 1 7 6 3 | 11 5 1 1 | 49 40 | 7825 | 0.048976 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.073533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043620
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= 1.151962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614446 16.719915
2 1.152006 31.347680
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.322602535564897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0881 %
Double Excitation Contribution : 3.9119 %
||T1||/||T2|| : 4.9561
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 | | 0.975478 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.044932 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058972 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.085512 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.043762 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.069771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196049
Printed all double excitations greater than 0.039557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution : 2.9245 %
||T1||/||T2|| : 5.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.887225 |
| 5 6 | 3 1 | 40 | | 0.384328 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.037274 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.036044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613483 16.693716
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613481 16.693664
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.861127737085752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2137 %
Double Excitation Contribution : 3.7863 %
||T1||/||T2|| : 5.0409
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 | | 0.976141 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.044094 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057989 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.083275 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.042878 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.067532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038917
*******************************************************************************
--------------------------
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= 1.255452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5901366894 16.0584361930
2 1.0912920366 29.6955668945
3 1.2549139298 34.1479450936
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.884471919714088
@@ 2 2 -197.383316572514900
@@ 2 3 -197.219694679385498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
||T1||/||T2|| : 9.0309
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 | | 0.983211 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022035 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041267 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.030212 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
||T1||/||T2|| : 10.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.872538 |
| 5 6 | 3 1 | 40 | | 0.418578 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006710 |
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005018 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007639 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003713 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007006 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004876 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005991 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004481 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006852 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004481 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006852 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004868 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008499 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005675 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008332 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005259 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004087 |
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003799 |
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003716 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008778 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012728 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007008 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004978 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005222 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004696 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005332 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006183 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008070 |
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008344 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005184 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009562 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003808 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004823 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005970 |
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004674 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004109 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003943 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008801 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.005013 |
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009776 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008794 |
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004025 |
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003991 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004918 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004879 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005734 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009937 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015881 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013812 |
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003850 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006947 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009862 |
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004728 |
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003772 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005487 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005930 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006625 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005958 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004258 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007008 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007686 |
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004396 |
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003778 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005216 |
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006753 |
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004855 |
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008906 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004889 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008484 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013933 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009974 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005844 |
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004801 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006099 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009495 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007115 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004782 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009401 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007976 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004321 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003804 |
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011050 |
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004496 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010418 |
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004728 |
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004688 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006220 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008341 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006108 |
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004453 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009376 |
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005709 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007960 |
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005784 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006116 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004366 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004688 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004814 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005024 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.007061 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004381 |
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003982 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003883 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011800 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008853 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011466 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005591 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007451 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004508 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004174 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005384 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003779 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004366 |
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005387 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.003706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9249 %
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
||T1||/||T2|| : 6.8696
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 | | 0.618752 |
| 2 1 | 1 2 | 8 | | 0.707239 |
| 5 6 | 3 1 | 40 | | 0.239730 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.060963 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.037106 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.044584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
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= 1.254914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590134 16.058369
2 1.091292 29.695561
3 1.254913 34.147911
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.219695925999559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
||T1||/||T2|| : 9.0309
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 | | 0.983211 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.022035 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041267 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.030212 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
||T1||/||T2|| : 10.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.872538 |
| 5 6 | 3 1 | 40 | | 0.418578 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006710 |
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005018 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007639 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003713 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007006 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004876 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005991 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004481 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006852 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004481 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006852 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004868 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008499 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005675 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008332 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005259 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004087 |
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003799 |
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003716 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008778 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012728 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007008 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004978 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005222 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004696 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005332 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006183 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008070 |
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008344 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005184 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009562 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003808 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004823 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005970 |
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004674 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004109 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003943 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008801 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.005013 |
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009776 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008794 |
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004025 |
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003991 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004918 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004879 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005734 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009937 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015881 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013812 |
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003850 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006947 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009862 |
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004728 |
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003772 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005487 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005930 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006625 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005958 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004258 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007008 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007686 |
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004396 |
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003778 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005216 |
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006753 |
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004855 |
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008906 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004889 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008484 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013933 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009974 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005844 |
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004801 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006099 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009495 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007115 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004782 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009401 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007976 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004321 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003804 |
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011050 |
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004496 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010418 |
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004728 |
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004688 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006220 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008341 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006108 |
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004453 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009376 |
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005709 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007960 |
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005784 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006116 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004366 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004688 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004814 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005024 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.007061 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004381 |
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003982 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003883 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011800 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008853 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011466 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005591 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007451 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004508 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004174 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005384 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003779 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004366 |
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005387 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.003706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9249 %
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
||T1||/||T2|| : 6.8696
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 | | 0.618752 |
| 2 1 | 1 2 | 8 | | 0.707239 |
| 5 6 | 3 1 | 40 | | 0.239730 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.060963 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.037106 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.044584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
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= 1.091292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589744 16.047745
2 1.091340 29.696860
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.383269044994591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8035 %
Double Excitation Contribution (+/-): 0.3272 % / 0.8693 %
||T1||/||T2|| : 9.0873
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 | | 0.983304 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.021880 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.040866 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029820 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.034606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1475 %
Double Excitation Contribution (+/-): 0.2001 % / 0.6524 %
||T1||/||T2|| : 10.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.872671 |
| 5 6 | 3 1 | 40 | | 0.418324 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.006692 |
| 1 1 2 1 | 9 6 1 2 | 23 19 | (+) 995 | 0.005010 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.007589 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.003699 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007001 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (+) 1014 | 0.004847 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | (-) 1014 | -0.005961 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | -0.004477 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | -0.006846 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004477 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006846 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.004840 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.008428 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.005620 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.008262 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005221 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.004069 |
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | 0.004761 |
| 2 5 1 5 | 7 10 1 1 | 7 50 | (+) 2653 | 0.003795 |
| 2 5 1 5 | 1 10 2 1 | 8 50 | (-) 2654 | 0.003712 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | 0.008741 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | -0.012678 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.007003 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | 0.004972 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | -0.005217 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.004691 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | -0.005326 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.006123 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.008053 |
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | -0.008323 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (-) 2611 | 0.005158 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.009552 |
| 1 5 2 5 | 12 9 1 1 | 26 49 | (-) 2618 | 0.003786 |
| 1 5 2 5 | 6 10 1 1 | 20 50 | (-) 2666 | -0.004814 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | -0.005956 |
| 1 5 2 5 | 9 10 1 1 | 23 50 | (+) 2669 | -0.004669 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | 0.004108 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | -0.003938 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.008630 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.004997 |
| 6 5 5 5 | 5 9 1 1 | 35 49 | (-) 2627 | 0.004871 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | 0.009761 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | -0.008781 |
| 6 5 5 5 | 4 10 1 1 | 34 50 | (+) 2680 | -0.004020 |
| 6 5 5 5 | 5 10 1 1 | 35 50 | (+) 2681 | 0.003990 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.004916 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.004830 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.005671 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.009731 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015612 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.013753 |
| 5 5 6 5 | 11 9 1 1 | 48 49 | (-) 2640 | 0.003848 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | 0.006933 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | -0.009841 |
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004720 |
| 5 5 6 5 | 11 12 1 1 | 48 52 | (-) 2802 | -0.003769 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | -0.005481 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | 0.005925 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | -0.006621 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.005931 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | 0.004256 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007003 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.007675 |
| 2 3 3 1 | 1 5 1 2 | 14 12 | (+) 4093 | -0.004389 |
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003777 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.005196 |
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.006658 |
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.004829 |
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | -0.008867 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.004884 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | 0.008481 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.003848 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.013901 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.009962 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.005842 |
| 6 5 1 1 | 6 8 1 2 | 6 22 | (-) 6810 | 0.004796 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | 0.006094 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.009481 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | -0.007106 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | -0.004780 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009378 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.007965 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004320 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | 0.003802 |
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | 0.011032 |
| 5 5 2 1 | 13 8 1 2 | 27 22 | (-) 6831 | -0.004490 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010404 |
| 2 5 5 1 | 2 8 1 2 | 33 22 | (-) 6837 | 0.004725 |
| 2 5 5 1 | 3 8 1 2 | 34 22 | (-) 6838 | -0.004681 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006208 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008328 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | -0.006098 |
| 1 5 6 1 | 3 7 1 2 | 41 21 | (-) 6791 | -0.004444 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009361 |
| 4 5 7 1 | 2 7 1 2 | 53 21 | (-) 6803 | 0.005701 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004816 |
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.007937 |
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | -0.005771 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.006068 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | -0.004359 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004683 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004808 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.005019 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.006963 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004367 |
| 2 1 5 5 | 3 9 1 1 | 34 51 | (-) 8404 | 0.003958 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.003878 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.011755 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | -0.008824 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.011277 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005572 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.007425 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | (-) 8417 | 0.004431 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.004078 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (-) 8424 | 0.005269 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | -0.003777 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004359 |
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | -0.005374 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.004575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.003693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588820 16.022612
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588817 16.022536
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.885791242192312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8401 %
Double Excitation Contribution (+/-): 0.3167 % / 0.8431 %
||T1||/||T2|| : 9.2314
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 | | 0.983536 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.039841 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.028843 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.033628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021539
*******************************************************************************
--------------------------
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= 1.286946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6147615872 16.7285137463
2 1.1519616948 31.3464722711
3 1.2877959605 35.0427106660
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.859847021982745
@@ 3 2 -197.322646914409717
@@ 3 3 -197.186812648632952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0488 %
Double Excitation Contribution : 3.9512 %
||T1||/||T2|| : 4.9304
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 | | 0.975270 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.059273 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.070477 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.086212 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.044033 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0570 %
Double Excitation Contribution : 2.9430 %
||T1||/||T2|| : 5.7427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.887039 |
| 5 7 | 3 1 | 43 | | 0.384552 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037738 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2433 %
Double Excitation Contribution : 4.7567 %
||T1||/||T2|| : 4.4747
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 | | 0.278877 |
| 3 1 | 1 2 | 8 | | 0.927311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.048633 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.054116 |
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.048976 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.073533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043620
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= 1.287796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614764 16.728585
2 1.151962 31.346470
3 1.287797 35.042740
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.186811579785513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0488 %
Double Excitation Contribution : 3.9512 %
||T1||/||T2|| : 4.9304
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 | | 0.975270 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.059273 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.070477 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.086212 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.044033 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.045189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0570 %
Double Excitation Contribution : 2.9430 %
||T1||/||T2|| : 5.7427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.887039 |
| 5 7 | 3 1 | 43 | | 0.384552 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037738 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197035
Printed all double excitations greater than 0.034310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2433 %
Double Excitation Contribution : 4.7567 %
||T1||/||T2|| : 4.4747
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 | | 0.278876 |
| 3 1 | 1 2 | 8 | | 0.927312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.058374 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.048633 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.054116 |
| 1 7 7 3 | 8 5 1 1 | 49 40 | 7825 | 0.048976 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.073533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043620
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= 1.151962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614446 16.719915
2 1.152006 31.347680
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.322602535564897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0881 %
Double Excitation Contribution : 3.9119 %
||T1||/||T2|| : 4.9561
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 | | 0.975478 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058972 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.069771 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.085512 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.043762 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.044932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196049
Printed all double excitations greater than 0.039557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution : 2.9245 %
||T1||/||T2|| : 5.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.887225 |
| 5 7 | 3 1 | 43 | | 0.384328 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.037274 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.036044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613483 16.693716
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613481 16.693664
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.861127737085752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2137 %
Double Excitation Contribution : 3.7863 %
||T1||/||T2|| : 5.0409
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 | | 0.976141 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057989 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.067532 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.083275 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.042878 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.044094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038917
*******************************************************************************
--------------------------
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= 1.255452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5901366894 16.0584361930
2 1.0912920366 29.6955668945
3 1.2549139298 34.1479450936
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.884471919714088
@@ 3 2 -197.383316572514872
@@ 3 3 -197.219694679385526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
||T1||/||T2|| : 9.0309
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 | | 0.983211 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034998 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041267 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022035 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.030212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
||T1||/||T2|| : 10.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.872538 |
| 5 7 | 3 1 | 43 | | 0.418578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006710 |
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005018 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004481 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006852 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004876 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005991 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007639 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003713 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004481 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006852 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007006 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006183 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008070 |
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008344 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003808 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005184 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004823 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005970 |
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004674 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009562 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007008 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015881 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008801 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.005013 |
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006947 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009862 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009776 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008794 |
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004025 |
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003991 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004879 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005734 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005958 |
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004728 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005675 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008332 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004868 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008499 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005259 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004087 |
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013812 |
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003850 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003799 |
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003716 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012728 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004978 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005222 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004109 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003943 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006625 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004918 |
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003772 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005487 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004258 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007008 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004696 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005332 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005216 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007686 |
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004396 |
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003778 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009937 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006753 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004855 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008778 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008906 |
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005930 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004889 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008484 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009401 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007976 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004321 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013933 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009974 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005844 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006099 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009495 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007115 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003804 |
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004728 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004782 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008341 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006108 |
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004688 |
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011050 |
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004496 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010418 |
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004453 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009376 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 |
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004801 |
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005709 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006116 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011466 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007451 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.007061 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004381 |
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003982 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011800 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008853 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005384 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004366 |
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007960 |
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005784 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004508 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004366 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005024 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003883 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004688 |
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006220 |
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005387 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005591 |
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004814 |
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003779 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004664 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.003706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9249 %
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
||T1||/||T2|| : 6.8696
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 | | 0.618752 |
| 3 1 | 1 2 | 8 | | 0.707239 |
| 5 7 | 3 1 | 43 | | 0.239730 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.044584 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.060963 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.037106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
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= 1.254914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590134 16.058369
2 1.091292 29.695561
3 1.254913 34.147911
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.219695925999559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.3314 % / 0.8799 %
||T1||/||T2|| : 9.0309
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 | | 0.983211 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034998 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041267 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.022035 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.030212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.2014 % / 0.6568 %
||T1||/||T2|| : 10.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.872538 |
| 5 7 | 3 1 | 43 | | 0.418578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006710 |
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005018 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004481 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006852 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004876 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005991 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007639 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003713 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004481 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006852 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007006 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006183 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008070 |
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008344 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003808 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005184 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004823 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005970 |
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004674 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009562 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007008 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015881 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008801 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.005013 |
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006947 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009862 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009776 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008794 |
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004025 |
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003991 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004879 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005734 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005958 |
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004728 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005675 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008332 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004868 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008499 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005259 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004087 |
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013812 |
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003850 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003799 |
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003716 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012728 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004978 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005222 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004109 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003943 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006625 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004918 |
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003772 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005487 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004258 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007008 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004696 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005332 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005216 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007686 |
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004396 |
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003778 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009937 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006753 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004855 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008778 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008906 |
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005930 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004889 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008484 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009401 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007976 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004321 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013933 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009974 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005844 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006099 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009495 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007115 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003804 |
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004728 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004782 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008341 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006108 |
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004688 |
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011050 |
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004496 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010418 |
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004453 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009376 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 |
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004801 |
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005709 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004820 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006116 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011466 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007451 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.007061 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004381 |
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003982 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011800 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008853 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005384 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004366 |
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007960 |
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005784 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004508 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004366 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005024 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003883 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004688 |
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006220 |
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005387 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005591 |
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004814 |
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003779 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004664 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.003706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9249 %
Double Excitation Contribution (+/-): 0.4515 % / 1.6236 %
||T1||/||T2|| : 6.8696
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 | | 0.618752 |
| 3 1 | 1 2 | 8 | | 0.707239 |
| 5 7 | 3 1 | 43 | | 0.239730 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.044584 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.060963 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.037106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028810
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= 1.091292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589744 16.047745
2 1.091340 29.696860
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.383269044994591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8035 %
Double Excitation Contribution (+/-): 0.3272 % / 0.8693 %
||T1||/||T2|| : 9.0873
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 | | 0.983304 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.034606 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.040866 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.021880 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.029820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1475 %
Double Excitation Contribution (+/-): 0.2001 % / 0.6524 %
||T1||/||T2|| : 10.7842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.872671 |
| 5 7 | 3 1 | 43 | | 0.418324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.006692 |
| 3 1 1 1 | 4 10 2 2 | 11 23 | (+) 1199 | 0.005010 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004477 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006846 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (+) 1211 | 0.004847 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | (-) 1211 | -0.005961 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.007589 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.003699 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | 0.004477 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | 0.006846 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007001 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.006123 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.008053 |
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | -0.008323 |
| 3 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.003786 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005158 |
| 3 5 1 5 | 1 14 2 1 | 8 54 | (-) 2870 | -0.004814 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | -0.005956 |
| 3 5 1 5 | 4 14 2 1 | 11 54 | (+) 2873 | -0.004669 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.009552 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007003 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015612 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.008630 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.004997 |
| 1 5 3 5 | 6 13 1 1 | 23 53 | (-) 2831 | 0.004871 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | 0.006933 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | -0.009841 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | 0.009761 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | -0.008781 |
| 1 5 3 5 | 12 14 1 1 | 29 54 | (+) 2891 | -0.004020 |
| 1 5 3 5 | 13 14 1 1 | 30 54 | (+) 2892 | 0.003990 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.004830 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.005671 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.005931 |
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004720 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.005620 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.008262 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.004840 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.008428 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005221 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.004069 |
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | 0.004761 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.013753 |
| 5 5 7 5 | 3 13 1 1 | 43 53 | (-) 2851 | 0.003848 |
| 5 5 7 5 | 9 13 1 1 | 49 53 | (+) 2857 | 0.003795 |
| 5 5 7 5 | 10 13 1 1 | 50 53 | (-) 2858 | 0.003712 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | -0.012678 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | 0.004972 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | -0.005217 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | 0.004108 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | -0.003938 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | -0.006621 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | -0.004916 |
| 7 6 5 6 | 6 2 1 1 | 36 56 | (-) 3006 | -0.003769 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | -0.005481 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | 0.004256 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | 0.007003 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | 0.004691 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | -0.005326 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.005196 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.007675 |
| 2 1 3 2 | 6 8 1 1 | 19 22 | (+) 4468 | -0.004389 |
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003777 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.009731 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.006658 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.004829 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | -0.008741 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | -0.008867 |
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | -0.005925 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.004884 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | 0.008481 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009378 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.007965 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004320 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.013901 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.009962 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.005842 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | 0.006094 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.009481 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | -0.007106 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | 0.003802 |
| 8 5 2 1 | 3 12 1 2 | 17 26 | (-) 7037 | 0.004725 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | -0.004780 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008328 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | -0.006098 |
| 5 5 3 1 | 1 12 1 2 | 18 26 | (-) 7038 | -0.004681 |
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | 0.011032 |
| 5 5 3 1 | 8 12 1 2 | 25 26 | (-) 7045 | -0.004490 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010404 |
| 3 5 5 1 | 1 11 1 2 | 32 25 | (-) 6998 | -0.004444 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009361 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.003848 |
| 1 5 7 1 | 3 11 1 2 | 44 25 | (-) 7010 | 0.004796 |
| 1 5 7 1 | 10 11 1 2 | 51 25 | (-) 7017 | 0.005701 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004816 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.006068 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.011277 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.007425 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.006963 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004367 |
| 5 1 3 5 | 8 13 1 1 | 25 55 | (-) 8611 | 0.003958 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.011755 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | -0.008824 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | (-) 8624 | 0.005269 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004359 |
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.007937 |
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | -0.005771 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | (-) 8631 | 0.004431 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | 0.004359 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.005019 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.003878 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004683 |
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006208 |
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | -0.005374 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005572 |
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004808 |
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | 0.003777 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.004575 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.004078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.003693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588820 16.022612
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588817 16.022536
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.885791242192312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8401 %
Double Excitation Contribution (+/-): 0.3167 % / 0.8431 %
||T1||/||T2|| : 9.2314
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 | | 0.983536 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.033628 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.039841 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.028843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021539
*******************************************************************************
--------------------------
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= 1.372133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9571865969 26.0463722486
2 0.9606558740 26.1407760815
3 1.3502387125 36.7418643812
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.517422012272220
@@ 4 2 -197.513952735143960
@@ 4 3 -197.124369896655764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9104 %
Double Excitation Contribution : 3.0896 %
||T1||/||T2|| : 5.6006
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 | | 0.691889 |
| 7 6 | 1 1 | 24 | | -0.691889 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.047327 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.047327 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047327 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5783 %
Double Excitation Contribution : 3.4217 %
||T1||/||T2|| : 5.3127
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 | | 0.691622 |
| 7 6 | 1 1 | 24 | | 0.691622 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.055721 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.049660 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049660 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.055721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8870 %
Double Excitation Contribution : 69.1130 %
||T1||/||T2|| : 0.6685
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 | | 0.391613 |
| 3 2 | 1 1 | 7 | | 0.391613 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.700459 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.264349 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.264349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.111152
Printed all double excitations greater than 0.166268
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= 1.350239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.957159 26.045629
2 0.960632 26.140129
3 1.351014 36.762972
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= 1.351014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.957161 26.045663
2 0.960633 26.140160
3 1.350987 36.762237
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.123621220905278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9133 %
Double Excitation Contribution : 3.0867 %
||T1||/||T2|| : 5.6033
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 | | 0.691901 |
| 7 6 | 1 1 | 24 | | -0.691901 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.047291 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.047291 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047291 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5816 %
Double Excitation Contribution : 3.4184 %
||T1||/||T2|| : 5.3154
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 | | 0.691634 |
| 7 6 | 1 1 | 24 | | 0.691634 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.055684 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.049623 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.049623 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.055684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5341 %
Double Excitation Contribution : 67.4659 %
||T1||/||T2|| : 0.6944
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 | | 0.401906 |
| 3 2 | 1 1 | 7 | | 0.401906 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.689684 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.262861 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.262861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.114077
Printed all double excitations greater than 0.164275
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.956714 26.033518
2 0.960232 26.129250
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.956714 26.033505
2 0.960232 26.129238
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.514376769489644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9626 %
Double Excitation Contribution : 3.0374 %
||T1||/||T2|| : 5.6501
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 | | 0.692081 |
| 7 6 | 1 1 | 24 | | -0.692081 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046587 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046587 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046587 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6379 %
Double Excitation Contribution : 3.3621 %
||T1||/||T2|| : 5.3613
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 | | 0.691838 |
| 7 6 | 1 1 | 24 | | 0.691838 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.054955 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048908 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048908 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.054955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036672
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.956709 26.033385
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.517899291655112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9626 %
Double Excitation Contribution : 3.0374 %
||T1||/||T2|| : 5.6501
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 | | 0.692081 |
| 7 6 | 1 1 | 24 | | -0.692081 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.046587 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.046587 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.046587 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.046587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034856
*******************************************************************************
--------------------------
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= 1.361245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9346424686 25.4329153123
2 0.9576939419 26.0601778096
3 1.3108297437 35.6694917892
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.539966140553162
@@ 4 2 -197.516914667224114
@@ 4 3 -197.163778865481021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1025 %
Double Excitation Contribution (+/-): 0.2165 % / 0.6809 %
||T1||/||T2|| : 10.5084
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 | | 0.697009 |
| 7 6 | 1 1 | 24 | | 0.697009 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022409 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9730 %
Double Excitation Contribution (+/-): 0.2282 % / 0.7988 %
||T1||/||T2|| : 9.8168
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 | | 0.699355 |
| 7 6 | 1 1 | 24 | | -0.699355 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026773 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6676 %
Double Excitation Contribution (+/-): 0.2835 % / 97.0488 %
||T1||/||T2|| : 0.1656
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 | | 0.115210 |
| 3 2 | 1 1 | 7 | | -0.115210 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.401485 |
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.814164 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.229737 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.229737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.032666
Printed all double excitations greater than 0.197314
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= 1.310830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934576 25.431097
2 0.957633 26.058518
3 1.313862 35.752007
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= 1.313862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934583 25.431291
2 0.957640 26.058714
3 1.313683 35.747144
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= 1.313683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934582 25.431279
2 0.957640 26.058703
3 1.313694 35.747423
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.160914935879418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.2161 % / 0.6795 %
||T1||/||T2|| : 10.5195
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 | | 0.697019 |
| 7 6 | 1 1 | 24 | | 0.697019 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022370 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9753 %
Double Excitation Contribution (+/-): 0.2277 % / 0.7970 %
||T1||/||T2|| : 9.8280
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 | | 0.699362 |
| 7 6 | 1 1 | 24 | | -0.699362 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026731 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0931 %
Double Excitation Contribution (+/-): 0.2809 % / 96.6260 %
||T1||/||T2|| : 0.1787
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 | | 0.124137 |
| 3 2 | 1 1 | 7 | | -0.124137 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.351801 |
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.832419 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.238129 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.238129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.035174
Printed all double excitations greater than 0.196883
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934150 25.419526
2 0.957242 26.047879
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934150 25.419505
2 0.957241 26.047858
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.517367406818266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1172 %
Double Excitation Contribution (+/-): 0.2134 % / 0.6694 %
||T1||/||T2|| : 10.5961
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 | | 0.697064 |
| 7 6 | 1 1 | 24 | | 0.697064 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022047 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9909 %
Double Excitation Contribution (+/-): 0.2247 % / 0.7844 %
||T1||/||T2|| : 9.9043
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 | | 0.699418 |
| 7 6 | 1 1 | 24 | | -0.699418 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.026385 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.026385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020091
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.934150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.934128 25.418920
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.540480457760367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1179 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6688 %
||T1||/||T2|| : 10.6005
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 | | 0.697067 |
| 7 6 | 1 1 | 24 | | 0.697067 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.022034 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018784
*******************************************************************************
--------------------------
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= 1.166699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7124396491 19.3864690171
2 0.7556118134 20.5612433683
3 1.1686898469 31.8016684454
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.762168960099473
@@ 5 2 -197.718996795753242
@@ 5 3 -197.305918762294141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7306 %
Double Excitation Contribution : 3.2694 %
||T1||/||T2|| : 5.4394
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 | | -0.694268 |
| 3 7 | 1 1 | 63 | | 0.694268 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038107 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051705 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055550 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051705 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038107 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.055550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4407 %
Double Excitation Contribution : 3.5593 %
||T1||/||T2|| : 5.2054
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 | | 0.691999 |
| 3 7 | 1 1 | 63 | | 0.691999 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037988 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051741 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.054360 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051741 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037988 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196408
Printed all double excitations greater than 0.037732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4776 %
Double Excitation Contribution : 4.5224 %
||T1||/||T2|| : 4.5948
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 | | 0.961315 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.058089 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.048272 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.064106 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.064106 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.053223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042532
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= 1.168690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712443 19.386567
2 0.755616 20.561363
3 1.168695 31.801795
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.305914094486496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7306 %
Double Excitation Contribution : 3.2694 %
||T1||/||T2|| : 5.4394
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 | | -0.694268 |
| 3 7 | 1 1 | 63 | | 0.694268 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038107 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051705 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.055550 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051705 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038107 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.055550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4407 %
Double Excitation Contribution : 3.5593 %
||T1||/||T2|| : 5.2054
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 | | 0.691999 |
| 3 7 | 1 1 | 63 | | 0.691999 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037988 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051741 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.054360 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051741 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037988 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196408
Printed all double excitations greater than 0.037732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4776 %
Double Excitation Contribution : 4.5224 %
||T1||/||T2|| : 4.5948
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 | | 0.961315 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.058089 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.048272 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.064106 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.064106 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.053223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042532
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= 0.755616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711919 19.372313
2 0.754975 20.543902
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= 0.754975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711919 19.372289
2 0.754973 20.543872
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.719635175493437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7889 %
Double Excitation Contribution : 3.2111 %
||T1||/||T2|| : 5.4901
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 | | -0.694479 |
| 3 7 | 1 1 | 63 | | 0.694479 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.037280 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051194 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.054810 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051194 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037280 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5095 %
Double Excitation Contribution : 3.4905 %
||T1||/||T2|| : 5.2583
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 | | 0.692248 |
| 3 7 | 1 1 | 63 | | 0.692248 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.051165 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053559 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051165 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.053559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037366
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711876 19.371143
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.762732163646717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7940 %
Double Excitation Contribution : 3.2060 %
||T1||/||T2|| : 5.4947
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 | | -0.694499 |
| 3 7 | 1 1 | 63 | | 0.694499 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.037219 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.051147 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.054752 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.051147 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.037219 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.054752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035810
*******************************************************************************
--------------------------
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= 1.132133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6664956495 18.1362691941
2 0.6958433862 18.9348617329
3 1.1346404236 30.8751365075
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.808112959614448
@@ 5 2 -197.778765222922971
@@ 5 3 -197.339968185532825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1466 %
Double Excitation Contribution (+/-): 0.2700 % / 0.5834 %
||T1||/||T2|| : 10.7784
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 | | 0.697601 |
| 3 7 | 1 1 | 63 | | 0.697601 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018679 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023871 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018679 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0353 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7246 %
||T1||/||T2|| : 10.1319
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 | | 0.701615 |
| 3 7 | 1 1 | 63 | | -0.701615 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020448 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024435 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020448 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6923 %
Double Excitation Contribution (+/-): 0.3999 % / 0.9078 %
||T1||/||T2|| : 8.6874
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 | | 0.963290 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.027926 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.032094 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.027926 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.032094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022871
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= 1.134640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666503 18.136457
2 0.695850 18.935050
3 1.134649 30.875373
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.339959489171520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1466 %
Double Excitation Contribution (+/-): 0.2700 % / 0.5834 %
||T1||/||T2|| : 10.7784
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 | | 0.697601 |
| 3 7 | 1 1 | 63 | | 0.697601 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018679 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023871 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018679 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0353 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7246 %
||T1||/||T2|| : 10.1319
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 | | 0.701615 |
| 3 7 | 1 1 | 63 | | -0.701615 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020448 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024435 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020448 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6923 %
Double Excitation Contribution (+/-): 0.3999 % / 0.9078 %
||T1||/||T2|| : 8.6874
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 | | 0.963290 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.027926 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.032094 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.027926 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.032094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022871
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= 0.695850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665848 18.118646
2 0.695251 18.918736
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= 0.695251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665847 18.118611
2 0.695250 18.918701
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.779359109099687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1633 %
Double Excitation Contribution (+/-): 0.2647 % / 0.5721 %
||T1||/||T2|| : 10.8864
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 | | 0.697659 |
| 3 7 | 1 1 | 63 | | 0.697659 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023451 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0541 %
Double Excitation Contribution (+/-): 0.2354 % / 0.7105 %
||T1||/||T2|| : 10.2333
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 | | 0.701683 |
| 3 7 | 1 1 | 63 | | -0.701683 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.020086 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023993 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020086 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.023993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019451
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.665847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665813 18.117702
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.808795288958976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1642 %
Double Excitation Contribution (+/-): 0.2644 % / 0.5714 %
||T1||/||T2|| : 10.8926
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 | | 0.697663 |
| 3 7 | 1 1 | 63 | | 0.697663 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.023430 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018284
*******************************************************************************
--------------------------
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= 1.280455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6411839331 17.4475023520
2 0.7955579079 21.6482318919
3 1.2743867172 34.6778265936
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.833424676094268
@@ 6 2 -197.679050701309450
@@ 6 3 -197.200221891970813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5011 %
Double Excitation Contribution : 3.4989 %
||T1||/||T2|| : 5.2517
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 | | 0.971859 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041740 |
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038018 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044526 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038315 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.076213 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.056882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0886 %
Double Excitation Contribution : 3.9114 %
||T1||/||T2|| : 4.9564
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 | | 0.967280 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.084209 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.065569 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042482 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.044149 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3510 %
Double Excitation Contribution : 12.6490 %
||T1||/||T2|| : 2.6279
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 | | 0.924031 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.145471 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.220327 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.087958 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.071266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186923
Printed all double excitations greater than 0.071131
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= 1.274387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641171 17.447149
2 0.795548 21.647971
3 1.274410 34.678466
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.200198378584020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5011 %
Double Excitation Contribution : 3.4989 %
||T1||/||T2|| : 5.2517
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 | | 0.971858 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041740 |
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038018 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.044526 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.038314 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.076213 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.056881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0900 %
Double Excitation Contribution : 3.9100 %
||T1||/||T2|| : 4.9574
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 | | 0.967287 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.084189 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.065548 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042474 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.044140 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3770 %
Double Excitation Contribution : 12.6230 %
||T1||/||T2|| : 2.6310
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 | | 0.924173 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.145170 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.219979 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.087928 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.071232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186951
Printed all double excitations greater than 0.071058
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= 0.795548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640478 17.428292
2 0.794857 21.629149
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= 0.794857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640477 17.428263
2 0.794856 21.629119
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.679753101552535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5826 %
Double Excitation Contribution : 3.4174 %
||T1||/||T2|| : 5.3162
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 | | 0.972230 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041201 |
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037391 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043922 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037657 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.074636 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1938 %
Double Excitation Contribution : 3.8062 %
||T1||/||T2|| : 5.0272
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 | | 0.967762 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.082512 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.063906 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.041848 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.043488 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039019
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640303 17.423525
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640303 17.423518
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.834306078408162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6043 %
Double Excitation Contribution : 3.3957 %
||T1||/||T2|| : 5.3337
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 | | 0.972336 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.041055 |
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037222 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.043758 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.037479 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.074221 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036855
*******************************************************************************
--------------------------
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= 1.263523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6226581138 16.9433891654
2 0.7862198145 21.3941294462
3 1.2582519693 34.2387777696
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.851950495388252
@@ 6 2 -197.688388794648233
@@ 6 3 -197.216356639862283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9620 %
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
||T1||/||T2|| : 9.7641
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 | | 0.988256 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023822 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.034127 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022394 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.029203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
||T1||/||T2|| : 9.2260
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 | | 0.985780 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038361 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.026757 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033641 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022751 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
||T1||/||T2|| : 4.9455
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 | | 0.960614 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.077406 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.107849 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.045408 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.050093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
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= 1.258252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622641 16.942921
2 0.786201 21.393615
3 1.258235 34.238323
Converged root to diff. 0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.216373350444997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9620 %
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
||T1||/||T2|| : 9.7641
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 | | 0.988256 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023822 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.034127 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022394 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.029203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
||T1||/||T2|| : 9.2260
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 | | 0.985780 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038361 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.026757 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033641 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022751 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
||T1||/||T2|| : 4.9455
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 | | 0.960615 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.077406 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.107849 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.045408 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.050093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
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= 0.786201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621906 16.922917
2 0.785451 21.373197
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= 0.785451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621904 16.922868
2 0.785449 21.373141
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.689160093364791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution (+/-): 0.2732 % / 0.7404 %
||T1||/||T2|| : 9.8823
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 | | 0.988365 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023462 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.033394 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021732 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8708 %
Double Excitation Contribution (+/-): 0.2819 % / 0.8474 %
||T1||/||T2|| : 9.3571
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 | | 0.985916 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.037531 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025982 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.032835 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.022414 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021253
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621703 16.917407
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621703 16.917395
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.852905780448737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.2713 % / 0.7353 %
||T1||/||T2|| : 9.9167
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 | | 0.988398 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.023358 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.033189 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021552 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
*******************************************************************************
--------------------------
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= 1.280455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6411839331 17.4475023520
2 0.7955579079 21.6482318919
3 1.2743867172 34.6778265936
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.833424676094268
@@ 7 2 -197.679050701309450
@@ 7 3 -197.200221891970841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5011 %
Double Excitation Contribution : 3.4989 %
||T1||/||T2|| : 5.2517
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 | | 0.971859 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041740 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038315 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044526 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.056882 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038018 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.076213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0886 %
Double Excitation Contribution : 3.9114 %
||T1||/||T2|| : 4.9564
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 | | 0.967280 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042482 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.044149 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040949 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.065569 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.084209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3510 %
Double Excitation Contribution : 12.6490 %
||T1||/||T2|| : 2.6279
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 | | 0.924031 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.220327 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.145471 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.071266 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.087958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186923
Printed all double excitations greater than 0.071131
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= 1.274387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.641171 17.447149
2 0.795548 21.647971
3 1.274410 34.678466
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.200198378584048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5011 %
Double Excitation Contribution : 3.4989 %
||T1||/||T2|| : 5.2517
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 | | 0.971858 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041740 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.038314 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.044526 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.056881 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038018 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.076213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0900 %
Double Excitation Contribution : 3.9100 %
||T1||/||T2|| : 4.9574
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 | | 0.967287 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042474 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.044140 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040941 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.065548 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.084189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3770 %
Double Excitation Contribution : 12.6230 %
||T1||/||T2|| : 2.6310
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 | | 0.924173 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.219979 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.145170 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.071232 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.087928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186951
Printed all double excitations greater than 0.071058
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= 0.795548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640478 17.428292
2 0.794857 21.629149
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= 0.794857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640477 17.428263
2 0.794856 21.629119
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.679753101552535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5826 %
Double Excitation Contribution : 3.4174 %
||T1||/||T2|| : 5.3162
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 | | 0.972230 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041201 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037657 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043922 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055398 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037391 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.074636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1938 %
Double Excitation Contribution : 3.8062 %
||T1||/||T2|| : 5.0272
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 | | 0.967762 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.041848 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.043488 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040375 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.063906 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.082512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039019
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640303 17.423525
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640303 17.423518
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.834306078408162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6043 %
Double Excitation Contribution : 3.3957 %
||T1||/||T2|| : 5.3337
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 | | 0.972336 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.041055 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.037479 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.043758 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055011 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037222 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.074221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036855
*******************************************************************************
--------------------------
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= 1.263523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6226581138 16.9433891654
2 0.7862198145 21.3941294462
3 1.2582519693 34.2387777696
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.851950495388223
@@ 7 2 -197.688388794648205
@@ 7 3 -197.216356639862312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9620 %
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
||T1||/||T2|| : 9.7641
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 | | 0.988256 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022394 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023822 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.029203 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.034127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
||T1||/||T2|| : 9.2260
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 | | 0.985780 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.026757 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022751 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021629 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033641 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
||T1||/||T2|| : 4.9455
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 | | 0.960614 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.107849 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.050093 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.077406 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.045408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
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= 1.258252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.622641 16.942921
2 0.786201 21.393615
3 1.258235 34.238323
Converged root to diff. 0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.216373350445025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9620 %
Double Excitation Contribution (+/-): 0.2796 % / 0.7584 %
||T1||/||T2|| : 9.7641
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 | | 0.988256 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022394 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023822 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.029203 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.034127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.2900 % / 0.8712 %
||T1||/||T2|| : 9.2260
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 | | 0.985780 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.026757 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022751 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021629 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033641 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0720 %
Double Excitation Contribution (+/-): 0.7449 % / 3.1831 %
||T1||/||T2|| : 4.9455
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 | | 0.960615 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.107849 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.050093 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.077406 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.045408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039638
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= 0.786201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621906 16.922917
2 0.785451 21.373197
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= 0.785451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621904 16.922868
2 0.785449 21.373141
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.689160093364762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution (+/-): 0.2732 % / 0.7404 %
||T1||/||T2|| : 9.8823
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 | | 0.988365 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021732 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023462 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028497 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.033394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8708 %
Double Excitation Contribution (+/-): 0.2819 % / 0.8474 %
||T1||/||T2|| : 9.3571
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 | | 0.985916 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025982 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.022414 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021298 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.032835 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.037531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021253
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621703 16.917407
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621703 16.917395
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.852905780448737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.2713 % / 0.7353 %
||T1||/||T2|| : 9.9167
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 | | 0.988398 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021552 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.023358 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028301 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.033189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
*******************************************************************************
--------------------------
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= 1.577072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7131627273 19.4061449764
2 0.7166332667 19.5005831580
3 1.3242642086 36.0350621744
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.761445881874778
@@ 8 2 -197.757975342457314
@@ 8 3 -197.150344400611004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6557 %
Double Excitation Contribution : 3.3443 %
||T1||/||T2|| : 5.3761
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 | | 0.693997 |
| 3 6 | 1 1 | 24 | | 0.693997 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.051729 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043973 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043973 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7955 %
Double Excitation Contribution : 3.2045 %
||T1||/||T2|| : 5.4960
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 | | 0.694349 |
| 3 6 | 1 1 | 24 | | -0.694348 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.051432 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.042190 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042190 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution : 99.9810 %
||T1||/||T2|| : 0.0138
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 | | 0.005823 |
| 2 7 | 2 1 | 32 | | 0.006747 |
| 2 7 | 3 1 | 33 | | -0.003613 |
| 3 6 | 1 1 | 24 | | 0.005824 |
| 3 6 | 2 1 | 25 | | 0.006748 |
| 3 6 | 3 1 | 26 | | -0.003613 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.668104 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.668052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.002755
Printed all double excitations greater than 0.199981
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= 1.324264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712687 19.393213
2 0.716141 19.487186
3 1.342136 36.521372
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= 1.342136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712716 19.394000
2 0.716171 19.488002
3 1.340971 36.489678
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= 1.340971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712714 19.393935
2 0.716168 19.487934
3 1.341047 36.491756
Converged root to diff. -0.000076 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.133561199268968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7012 %
Double Excitation Contribution : 3.2988 %
||T1||/||T2|| : 5.4143
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 | | 0.694162 |
| 3 6 | 1 1 | 24 | | 0.694162 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.051096 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043350 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043350 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.051096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8395 %
Double Excitation Contribution : 3.1605 %
||T1||/||T2|| : 5.5354
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 | | 0.694507 |
| 3 6 | 1 1 | 24 | | -0.694507 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.050793 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.041573 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041573 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.050793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0198 %
Double Excitation Contribution : 99.9802 %
||T1||/||T2|| : 0.0141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.005946 |
| 2 7 | 2 1 | 32 | | 0.006892 |
| 2 7 | 3 1 | 33 | | -0.003660 |
| 3 6 | 1 1 | 24 | | 0.005947 |
| 3 6 | 2 1 | 25 | | 0.006893 |
| 3 6 | 3 1 | 26 | | -0.003660 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.666972 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.666913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.002814
Printed all double excitations greater than 0.199980
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= 0.716168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711878 19.371198
2 0.715301 19.464322
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= 0.715301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711877 19.371166
2 0.715299 19.464288
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.759309158241820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7938 %
Double Excitation Contribution : 3.2062 %
||T1||/||T2|| : 5.4945
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 | | 0.694497 |
| 3 6 | 1 1 | 24 | | 0.694497 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049829 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042122 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042122 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9291 %
Double Excitation Contribution : 3.0709 %
||T1||/||T2|| : 5.6182
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 | | 0.694831 |
| 3 6 | 1 1 | 24 | | -0.694831 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049521 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.040354 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040354 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035048
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711873 19.371039
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.762736001063018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7938 %
Double Excitation Contribution : 3.2062 %
||T1||/||T2|| : 5.4945
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 | | 0.694497 |
| 3 6 | 1 1 | 24 | | 0.694497 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049829 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042122 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.042122 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035811
*******************************************************************************
--------------------------
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= 1.570067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6966806294 18.9576442779
2 0.7186529689 19.5555420500
3 1.2702277056 34.5646541299
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.777927979773779
@@ 8 2 -197.755955640275289
@@ 8 3 -197.204380903611934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0104 %
Double Excitation Contribution (+/-): 0.2464 % / 0.7432 %
||T1||/||T2|| : 10.0027
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 | | 0.701527 |
| 3 6 | 1 1 | 24 | | 0.701524 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024632 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021312 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021312 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9234 %
Double Excitation Contribution (+/-): 0.2716 % / 0.8050 %
||T1||/||T2|| : 9.5857
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 | | 0.701958 |
| 3 6 | 1 1 | 24 | | -0.701958 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024893 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022188 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022187 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0314 %
Double Excitation Contribution (+/-): 10.9087 % / 89.0598 %
||T1||/||T2|| : 0.0177
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 | | -0.006767 |
| 2 7 | 2 1 | 32 | | -0.008811 |
| 2 7 | 3 1 | 33 | | 0.005562 |
| 3 6 | 1 1 | 24 | | 0.006768 |
| 3 6 | 2 1 | 25 | | 0.008812 |
| 3 6 | 3 1 | 26 | | -0.005562 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.311683 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.630100 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.630100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.003547
Printed all double excitations greater than 0.199969
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= 1.270228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696075 18.941166
2 0.718073 19.539773
3 1.292201 35.162575
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= 1.292201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696113 18.942210
2 0.718110 19.540766
3 1.290739 35.122799
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= 1.290739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696109 18.942089
2 0.718105 19.540643
3 1.290837 35.125462
Converged root to diff. -0.000098 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.183771605440626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0271 %
Double Excitation Contribution (+/-): 0.2422 % / 0.7307 %
||T1||/||T2|| : 10.0888
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 | | 0.701585 |
| 3 6 | 1 1 | 24 | | 0.701585 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.024267 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020957 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020957 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9420 %
Double Excitation Contribution (+/-): 0.2667 % / 0.7913 %
||T1||/||T2|| : 9.6706
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 | | 0.702025 |
| 3 6 | 1 1 | 24 | | -0.702025 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024513 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021816 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021816 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.024513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0339 %
Double Excitation Contribution (+/-): 10.3274 % / 89.6387 %
||T1||/||T2|| : 0.0184
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 | | -0.007194 |
| 2 7 | 2 1 | 32 | | -0.009067 |
| 2 7 | 3 1 | 33 | | 0.005682 |
| 3 6 | 1 1 | 24 | | 0.007194 |
| 3 6 | 2 1 | 25 | | 0.009067 |
| 3 6 | 3 1 | 26 | | -0.005682 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.301585 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.630820 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.630820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.003683
Printed all double excitations greater than 0.199966
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= 0.718105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695276 18.919426
2 0.717312 19.519048
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= 0.717312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695274 18.919380
2 0.717310 19.519001
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.757298510185763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0532 %
Double Excitation Contribution (+/-): 0.2356 % / 0.7111 %
||T1||/||T2|| : 10.2286
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 | | 0.701680 |
| 3 6 | 1 1 | 24 | | 0.701680 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023703 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020413 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020413 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9712 %
Double Excitation Contribution (+/-): 0.2590 % / 0.7698 %
||T1||/||T2|| : 9.8084
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 | | 0.702131 |
| 3 6 | 1 1 | 24 | | -0.702131 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023927 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021245 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021245 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020286
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695252 18.918777
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.779356336313896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0541 %
Double Excitation Contribution (+/-): 0.2354 % / 0.7105 %
||T1||/||T2|| : 10.2331
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 | | 0.701684 |
| 3 6 | 1 1 | 24 | | 0.701684 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023687 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.020398 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.020398 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019452
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.9837607432
Total MP2 energy: -198.4583640111
Total CC2 energy: -198.4601868765
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9587375 | 26.08857 | 210418.558 | 97.92 |
| ^1Ag | 2 | 1.0606792 | 28.86255 | 232792.180 | 97.21 |
| ^1Ag | 3 | 1.2536751 | 34.11424 | 275149.880 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8946441 | 24.34451 | 196351.690 | 99.38 |
| ^3Ag | 2 | 0.9313742 | 25.34398 | 204413.015 | 99.25 |
| ^3Ag | 3 | 1.1824119 | 32.17506 | 259509.414 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6048560 | 16.45897 | 132750.557 | 96.92 |
| ^1B3u | 2 | 1.1539962 | 31.40183 | 253272.892 | 98.01 |
| ^1B3u | 3 | 1.2881581 | 35.05256 | 282718.020 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5802626 | 15.78975 | 127352.909 | 98.98 |
| ^3B3u | 2 | 1.0947423 | 29.78945 | 240268.151 | 99.38 |
| ^3B3u | 3 | 1.2569256 | 34.20269 | 275863.286 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6048560 | 16.45897 | 132750.557 | 96.92 |
| ^1B2u | 2 | 1.1539962 | 31.40183 | 253272.892 | 98.01 |
| ^1B2u | 3 | 1.2881581 | 35.05256 | 282718.020 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5802626 | 15.78975 | 127352.909 | 98.98 |
| ^3B2u | 2 | 1.0947423 | 29.78945 | 240268.151 | 99.38 |
| ^3B2u | 3 | 1.2569256 | 34.20269 | 275863.286 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9542795 | 25.96727 | 209440.137 | 97.68 |
| ^1B1g | 2 | 0.9587375 | 26.08857 | 210418.560 | 97.51 |
| ^1B1g | 3 | 1.3735263 | 37.37555 | 301454.180 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9313740 | 25.34398 | 204412.963 | 99.25 |
| ^3B1g | 2 | 0.9552424 | 25.99347 | 209651.465 | 99.17 |
| ^3B1g | 3 | 1.3599155 | 37.00518 | 298466.954 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7090148 | 19.29328 | 155610.769 | 97.55 |
| ^1B1u | 2 | 0.7499513 | 20.40721 | 164595.290 | 97.27 |
| ^1B1u | 3 | 1.1600610 | 31.56687 | 254603.968 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6625759 | 18.02961 | 145418.592 | 99.29 |
| ^3B1u | 2 | 0.6916476 | 18.82069 | 151799.092 | 99.20 |
| ^3B1u | 3 | 1.1278570 | 30.69055 | 247535.989 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6372053 | 17.33924 | 139850.405 | 97.41 |
| ^1B2g | 2 | 0.7909739 | 21.52349 | 173598.702 | 97.12 |
| ^1B2g | 3 | 1.2738820 | 34.66409 | 279584.781 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6179163 | 16.81436 | 135616.953 | 99.16 |
| ^3B2g | 2 | 0.7811028 | 21.25489 | 171432.249 | 99.07 |
| ^3B2g | 3 | 1.2575860 | 34.22065 | 276008.212 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6372053 | 17.33924 | 139850.405 | 97.41 |
| ^1B3g | 2 | 0.7909739 | 21.52349 | 173598.702 | 97.12 |
| ^1B3g | 3 | 1.2738820 | 34.66409 | 279584.781 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6179163 | 16.81436 | 135616.953 | 99.16 |
| ^3B3g | 2 | 0.7811028 | 21.25489 | 171432.249 | 99.07 |
| ^3B3g | 3 | 1.2575860 | 34.22065 | 276008.212 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7090147 | 19.29327 | 155610.739 | 97.55 |
| ^1Au | 2 | 0.7121759 | 19.37929 | 156304.534 | 97.62 |
| ^1Au | 3 | 1.6237183 | 44.18362 | 356364.962 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6916483 | 18.82071 | 151799.247 | 99.20 |
| ^3Au | 2 | 0.7140245 | 19.42960 | 156710.268 | 99.14 |
| ^3Au | 3 | 1.6098582 | 43.80647 | 353323.041 | 98.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5014493726
2 ^1Ag -197.3995076484
3 ^1Ag -197.2065117684
1 ^3Ag -197.5655427391
2 ^3Ag -197.5288126414
3 ^3Ag -197.2777749750
1 ^1B3u -197.8553308303
2 ^1B3u -197.3061906612
3 ^1B3u -197.1720287838
1 ^3B3u -197.8799243216
2 ^3B3u -197.3654446186
3 ^3B3u -197.2032612512
1 ^1B2u -197.8553308303
2 ^1B2u -197.3061906612
3 ^1B2u -197.1720287838
1 ^3B2u -197.8799243216
2 ^3B2u -197.3654446186
3 ^3B2u -197.2032612512
1 ^1B1g -197.5059073878
2 ^1B1g -197.5014493660
3 ^1B1g -197.0866605544
1 ^3B1g -197.5288128772
2 ^3B1g -197.5049445085
3 ^3B1g -197.1002713592
1 ^1B1u -197.7511720362
2 ^1B1u -197.7102355463
3 ^1B1u -197.3001258316
1 ^3B1u -197.7976110133
2 ^3B1u -197.7685393153
3 ^3B1u -197.3323299149
1 ^1B2g -197.8229815410
2 ^1B2g -197.6692129821
3 ^1B2g -197.1863048695
1 ^3B2g -197.8422705663
2 ^3B2g -197.6790840676
3 ^3B2g -197.2026009177
1 ^1B3g -197.8229815410
2 ^1B3g -197.6692129821
3 ^1B3g -197.1863048695
1 ^3B3g -197.8422705663
2 ^3B3g -197.6790840676
3 ^3B3g -197.2026009177
1 ^1Au -197.7511721763
2 ^1Au -197.7480110100
3 ^1Au -196.8364686218
1 ^3Au -197.7685386114
2 ^3Au -197.7461623501
3 ^3Au -196.8503286325
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.4601868765
Total CCSD energy: -198.4648871772
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9585503 | 26.08348 | 210377.468 | 97.65 |
| ^1Ag | 2 | 1.0670915 | 29.03704 | 234199.515 | 97.14 |
| ^1Ag | 3 | 1.2558086 | 34.17229 | 275618.128 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8944429 | 24.33903 | 196307.534 | 99.40 |
| ^3Ag | 2 | 0.9318469 | 25.35684 | 204516.751 | 99.25 |
| ^3Ag | 3 | 1.1826534 | 32.18164 | 259562.423 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6112034 | 16.63169 | 134143.636 | 96.93 |
| ^1B3u | 2 | 1.1524006 | 31.35842 | 252922.698 | 97.55 |
| ^1B3u | 3 | 1.2869462 | 35.01959 | 282452.045 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5860180 | 15.94636 | 128616.077 | 99.07 |
| ^3B3u | 2 | 1.0916004 | 29.70396 | 239578.590 | 99.28 |
| ^3B3u | 3 | 1.2554516 | 34.16258 | 275539.783 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6112034 | 16.63169 | 134143.636 | 96.93 |
| ^1B2u | 2 | 1.1524006 | 31.35842 | 252922.698 | 97.55 |
| ^1B2u | 3 | 1.2869462 | 35.01959 | 282452.045 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5860180 | 15.94636 | 128616.077 | 99.07 |
| ^3B2u | 2 | 1.0916004 | 29.70396 | 239578.590 | 99.28 |
| ^3B2u | 3 | 1.2554516 | 34.16258 | 275539.783 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9547309 | 25.97955 | 209539.202 | 97.42 |
| ^1B1g | 2 | 0.9585499 | 26.08347 | 210377.394 | 97.15 |
| ^1B1g | 3 | 1.3721330 | 37.33764 | 301148.382 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9318501 | 25.35693 | 204517.446 | 99.25 |
| ^3B1g | 2 | 0.9551223 | 25.99020 | 209625.114 | 99.15 |
| ^3B1g | 3 | 1.3612450 | 37.04136 | 298758.743 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7099685 | 19.31923 | 155820.078 | 97.29 |
| ^1B1u | 2 | 0.7533019 | 20.49839 | 165330.648 | 97.08 |
| ^1B1u | 3 | 1.1666989 | 31.74749 | 256060.810 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6629752 | 18.04047 | 145506.227 | 99.30 |
| ^3B1u | 2 | 0.6929209 | 18.85534 | 152078.550 | 99.21 |
| ^3B1u | 3 | 1.1321332 | 30.80691 | 248474.523 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6387527 | 17.38135 | 140190.013 | 97.15 |
| ^1B2g | 2 | 0.7929800 | 21.57808 | 174038.997 | 96.89 |
| ^1B2g | 3 | 1.2804550 | 34.84295 | 281027.388 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6196511 | 16.86156 | 135997.685 | 99.16 |
| ^3B2g | 2 | 0.7829174 | 21.30427 | 171830.510 | 99.08 |
| ^3B2g | 3 | 1.2635227 | 34.38220 | 277311.169 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6387527 | 17.38135 | 140190.013 | 97.15 |
| ^1B3g | 2 | 0.7929800 | 21.57808 | 174038.997 | 96.89 |
| ^1B3g | 3 | 1.2804550 | 34.84295 | 281027.388 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6196511 | 16.86156 | 135997.685 | 99.16 |
| ^3B3g | 2 | 0.7829174 | 21.30427 | 171830.510 | 99.08 |
| ^3B3g | 3 | 1.2635227 | 34.38220 | 277311.169 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7099683 | 19.31922 | 155820.023 | 97.29 |
| ^1Au | 2 | 0.7132777 | 19.40927 | 156546.365 | 97.41 |
| ^1Au | 3 | 1.5770718 | 42.91431 | 346127.258 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6929212 | 18.85535 | 152078.628 | 99.21 |
| ^3Au | 2 | 0.7151348 | 19.45981 | 156953.946 | 99.14 |
| ^3Au | 3 | 1.5700667 | 42.72369 | 344589.814 | 0.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5063368955
2 ^1Ag -197.3977956621
3 ^1Ag -197.2090785740
1 ^3Ag -197.5704442314
2 ^3Ag -197.5330402859
3 ^3Ag -197.2822337483
1 ^1B3u -197.8536837923
2 ^1B3u -197.3124865622
3 ^1B3u -197.1779409532
1 ^3B3u -197.8788692048
2 ^3B3u -197.3732867903
3 ^3B3u -197.2094355386
1 ^1B2u -197.8536837923
2 ^1B2u -197.3124865622
3 ^1B2u -197.1779409532
1 ^3B2u -197.8788692048
2 ^3B2u -197.3732867903
3 ^3B2u -197.2094355386
1 ^1B1g -197.5101563160
2 ^1B1g -197.5063372321
3 ^1B1g -197.0927541739
1 ^3B1g -197.5330371210
2 ^3B1g -197.5097648712
3 ^3B1g -197.1036421708
1 ^1B1u -197.7549186570
2 ^1B1u -197.7115853098
3 ^1B1u -197.2981882729
1 ^3B1u -197.8019120180
2 ^3B1u -197.7719663141
3 ^3B1u -197.3327539391
1 ^1B2g -197.8261344712
2 ^1B2g -197.6719071523
3 ^1B2g -197.1844321685
1 ^3B2g -197.8452361265
2 ^3B2g -197.6819697585
3 ^3B2g -197.2013645111
1 ^1B3g -197.8261344712
2 ^1B3g -197.6719071523
3 ^1B3g -197.1844321685
1 ^3B3g -197.8452361265
2 ^3B3g -197.6819697585
3 ^3B3g -197.2013645111
1 ^1Au -197.7549189046
2 ^1Au -197.7516094495
3 ^1Au -196.8878153371
1 ^3Au -197.7719659572
2 ^3Au -197.7497523751
3 ^3Au -196.8948204462
Total SCF energy: -197.9837607432
Total RSTAR energy: -198.4648871772
Total CC3 energy: -198.4746086092
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9602305 | 26.12920 | 210746.223 | 97.26 |
| ^1Ag | 2 | 1.0679110 | 29.05934 | 234379.378 | 96.45 |
| ^1Ag | 3 | 1.2557819 | 34.17156 | 275612.267 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8974246 | 24.42017 | 196961.941 | 99.29 |
| ^3Ag | 2 | 0.9341226 | 25.41877 | 205016.221 | 99.12 |
| ^3Ag | 3 | 1.1842347 | 32.22467 | 259909.472 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6134809 | 16.69366 | 134643.487 | 96.21 |
| ^1B3u | 2 | 1.1520061 | 31.34768 | 252836.106 | 97.08 |
| ^1B3u | 3 | 1.2877970 | 35.04274 | 282638.776 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5888174 | 16.02254 | 129230.473 | 98.84 |
| ^3B3u | 2 | 1.0913396 | 29.69686 | 239521.346 | 99.15 |
| ^3B3u | 3 | 1.2549127 | 34.14791 | 275421.496 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6134809 | 16.69366 | 134643.487 | 96.21 |
| ^1B2u | 2 | 1.1520061 | 31.34768 | 252836.106 | 97.08 |
| ^1B2u | 3 | 1.2877970 | 35.04274 | 282638.776 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5888174 | 16.02254 | 129230.473 | 98.84 |
| ^3B2u | 2 | 1.0913396 | 29.69686 | 239521.346 | 99.15 |
| ^3B2u | 3 | 1.2549127 | 34.14791 | 275421.496 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9567093 | 26.03338 | 209973.423 | 96.96 |
| ^1B1g | 2 | 0.9602318 | 26.12924 | 210746.527 | 96.64 |
| ^1B1g | 3 | 1.3509874 | 36.76224 | 296507.456 | 32.53 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9341282 | 25.41892 | 205017.430 | 99.12 |
| ^3B1g | 2 | 0.9572412 | 26.04786 | 210090.158 | 98.99 |
| ^3B1g | 3 | 1.3136937 | 35.74742 | 288322.432 | 3.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7118764 | 19.37114 | 156238.819 | 96.79 |
| ^1B1u | 2 | 0.7549734 | 20.54387 | 165697.515 | 96.51 |
| ^1B1u | 3 | 1.1686945 | 31.80180 | 256498.795 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6658133 | 18.11770 | 146129.132 | 99.16 |
| ^3B1u | 2 | 0.6952495 | 18.91870 | 152589.626 | 99.05 |
| ^3B1u | 3 | 1.1346491 | 30.87537 | 249026.695 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6403025 | 17.42352 | 140530.161 | 96.60 |
| ^1B2g | 2 | 0.7948555 | 21.62912 | 174450.618 | 96.19 |
| ^1B2g | 3 | 1.2744102 | 34.67847 | 279700.713 | 87.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6217028 | 16.91739 | 136447.998 | 98.99 |
| ^3B2g | 2 | 0.7854485 | 21.37314 | 172386.022 | 98.87 |
| ^3B2g | 3 | 1.2582353 | 34.23832 | 276150.717 | 96.07 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6403025 | 17.42352 | 140530.161 | 96.60 |
| ^1B3g | 2 | 0.7948555 | 21.62912 | 174450.618 | 96.19 |
| ^1B3g | 3 | 1.2744102 | 34.67847 | 279700.713 | 87.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6217028 | 16.91739 | 136447.998 | 98.99 |
| ^3B3g | 2 | 0.7854485 | 21.37314 | 172386.022 | 98.87 |
| ^3B3g | 3 | 1.2582353 | 34.23832 | 276150.717 | 96.07 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7118726 | 19.37104 | 156237.977 | 96.79 |
| ^1Au | 2 | 0.7152995 | 19.46429 | 156990.082 | 96.93 |
| ^1Au | 3 | 1.3410474 | 36.49176 | 294325.883 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6952523 | 18.91878 | 152590.235 | 99.05 |
| ^3Au | 2 | 0.7173101 | 19.51900 | 157431.368 | 98.97 |
| ^3Au | 3 | 1.2908370 | 35.12546 | 283305.973 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5143781535
2 ^1Ag -197.4066975764
3 ^1Ag -197.2188267083
1 ^3Ag -197.5771839668
2 ^3Ag -197.5404859636
3 ^3Ag -197.2903739062
1 ^1B3u -197.8611277371
2 ^1B3u -197.3226025356
3 ^1B3u -197.1868115798
1 ^3B3u -197.8857912422
2 ^3B3u -197.3832690450
3 ^3B3u -197.2196959260
1 ^1B2u -197.8611277371
2 ^1B2u -197.3226025356
3 ^1B2u -197.1868115798
1 ^3B2u -197.8857912422
2 ^3B2u -197.3832690450
3 ^3B2u -197.2196959260
1 ^1B1g -197.5178992917
2 ^1B1g -197.5143767695
3 ^1B1g -197.1236212209
1 ^3B1g -197.5404804578
2 ^3B1g -197.5173674068
3 ^3B1g -197.1609149359
1 ^1B1u -197.7627321636
2 ^1B1u -197.7196351755
3 ^1B1u -197.3059140945
1 ^3B1u -197.8087952890
2 ^3B1u -197.7793591091
3 ^3B1u -197.3399594892
1 ^1B2g -197.8343060784
2 ^1B2g -197.6797531016
3 ^1B2g -197.2001983786
1 ^3B2g -197.8529057804
2 ^3B2g -197.6891600934
3 ^3B2g -197.2163733504
1 ^1B3g -197.8343060784
2 ^1B3g -197.6797531016
3 ^1B3g -197.2001983786
1 ^3B3g -197.8529057804
2 ^3B3g -197.6891600934
3 ^3B3g -197.2163733504
1 ^1Au -197.7627360011
2 ^1Au -197.7593091582
3 ^1Au -197.1335611993
1 ^3Au -197.7793563363
2 ^3Au -197.7572985102
3 ^3Au -197.1837716054
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7964.805 2022.298
Date and time (Linux) : Wed Oct 9 12:08:36 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 12 minutes 45 seconds
Total wall time used in DALTON: 33 minutes 42 seconds
Date and time (Linux) : Wed Oct 9 12:08:36 2019
Host name : nazare077.cluster
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