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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-11.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 11:13:43 2019
Host name : nazare073.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 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.55000000 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 0.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
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: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.218657 0.000000 1.000000 0.000000
IC 3.218657 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 157015.48 MHz ( 5.237473 cm-1)
@ Nuclear repulsion energy : 73.636363636364 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 0.34 seconds
Total CPU time used in HERMIT: 0.36 seconds
Total wall time used in HERMIT: 0.09 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
-26.697100 -2.324710 -0.502269
Huckel EHT eigenvalues for symmetry : 2
-1.035475
Huckel EHT eigenvalues for symmetry : 3
-1.035475
Huckel EHT eigenvalues for symmetry : 5
-26.497319 -1.208242 -0.140761
Huckel EHT eigenvalues for symmetry : 6
-0.424525
Huckel EHT eigenvalues for symmetry : 7
-0.424525
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:13:43 2019
Host name : nazare073.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 -191.980090677 8.75D+00 -1.92D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.910739
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -193.902194315 2.49D+00 -1.92D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.895837
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -194.097400519 1.02D+00 -1.95D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.923311
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -194.125428178 1.20D-01 -2.80D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915002
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -194.126638149 2.89D-02 -1.21D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915504
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -194.126684810 2.96D-03 -4.67D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915326
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -194.126685283 5.74D-04 -4.73D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915345
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -194.126685292 2.53D-05 -8.83D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915340
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -194.126685292 2.07D-06 -2.11D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915340
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -194.126685292 2.48D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -194.126685291993 2.48D-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 -26.67806866 -3.19850764 -1.27699603 0.67940493 0.75088385
1.70638923 2.40797214 3.28311816 5.60514942 6.71141432
7.10142356 8.61694290 9.86702282 14.30785953 17.39155284
22.56622782
2 B3u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087
7.61845382 8.40799118 10.46715453
3 B2u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087
7.61845382 8.40799118 10.46715453
4 B1g 1.70638923 6.71141432 8.61694290
5 B1u -26.58765470 -1.22990174 0.55435554 1.51809968 2.44459921
2.76799561 3.84766660 5.36857643 8.35696167 8.70938116
9.76621674 10.74079141 10.97816344 19.47959052 22.41629446
96.95419419
6 B2g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086
8.21405948 10.07014740 15.23928039
7 B3g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086
8.21405948 10.07014740 15.23928039
8 Au 2.76799561 8.35696167 10.97816344
E(LUMO) : 0.55435554 au (symmetry 5)
- E(HOMO) : -0.14534177 au (symmetry 6)
------------------------------------------
gap : 0.69969731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.156 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -194.126685291993
@ Nuclear repulsion: 73.636363636364
@ Electronic energy: -267.763048928357
@ Final gradient norm: 0.000000248006
Date and time (Linux) : Wed Oct 9 11:13:43 2019
Host name : nazare073.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 0.7014 -0.0709 0.0298 -0.0742 -0.0009 0.0000 -0.1001
2 F :s -0.0017 0.6203 0.3205 0.0110 -0.1272 0.0000 -0.6909
3 F :s 0.0082 -0.0312 -0.0019 0.3943 -0.3451 -0.0000 0.9638
4 F :s -0.0026 -0.1730 0.1258 -1.7170 0.4642 -0.0000 -0.7266
5 F :pz -0.0205 -0.6474 0.7909 0.2302 0.1471 0.0000 0.3802
6 F :pz 0.0138 0.2592 -0.1831 0.2367 0.1721 -0.0000 -0.7666
7 F :pz 0.0081 0.2065 -0.1865 -0.4606 -1.7342 0.0000 1.2635
8 F :dxx -0.0004 -0.0083 0.0093 0.0487 -0.0173 -0.0084 0.0898
9 F :dyy -0.0004 -0.0083 0.0093 0.0487 -0.0173 0.0084 0.0898
10 F :dzz 0.0015 0.0243 -0.0192 0.0436 -0.0325 -0.0000 0.0205
11 F :dxx 0.0017 -0.0177 0.0084 0.2918 -0.1849 -0.2749 0.6248
12 F :dyy 0.0017 -0.0177 0.0084 0.2918 -0.1849 0.2749 0.6248
13 F :dzz -0.0013 -0.0196 0.0000 0.4016 -0.0656 0.0000 -0.2651
14 F :fxxz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 0.0044 0.0212
15 F :fyyz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 -0.0044 0.0212
16 F :fzzz 0.0001 -0.0110 0.0061 -0.0296 -0.0392 0.0000 0.1319
Orbital 8 9 10 11 12 13
1 F :s -0.5798 0.3089 0.0000 0.4844 0.0000 1.1425
2 F :s -2.5838 1.3454 0.0000 1.6986 0.0000 3.4314
3 F :s 0.4043 0.9526 -0.0000 -1.6359 -0.0000 -2.2275
4 F :s -0.4473 -1.0397 -0.0000 -0.3802 -0.0000 -0.2160
5 F :pz -1.0181 -1.6624 -0.0000 0.2982 -0.0000 0.5845
6 F :pz 1.6012 3.7423 0.0000 1.3961 0.0000 -4.6396
7 F :pz -0.0985 1.0186 0.0000 -0.8329 0.0000 -0.1684
8 F :dxx 0.0885 0.0281 0.1789 0.0057 0.3598 -0.2127
9 F :dyy 0.0885 0.0281 -0.1789 0.0057 -0.3598 -0.2127
10 F :dzz 0.1323 0.1370 -0.0000 -0.2361 -0.0000 -0.5427
11 F :dxx 0.5222 0.4560 -0.1417 -0.3538 -0.1232 -0.7646
12 F :dyy 0.5222 0.4560 0.1417 -0.3538 0.1232 -0.7646
13 F :dzz 0.8908 -1.0974 0.0000 0.3077 -0.0000 0.2728
14 F :fxxz -0.1099 -0.1061 -0.2406 -0.1186 0.2025 0.6350
15 F :fyyz -0.1099 -0.1061 0.2406 -0.1186 -0.2025 0.6350
16 F :fzzz -0.1919 -0.1959 -0.0000 -0.5169 -0.0000 0.4502
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222
2 F :px -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892
3 F :px -0.2088 0.7630 -0.1880 0.1914 -0.0000 -0.0420 -0.4464
4 F :dxz -0.0424 0.0311 0.0145 0.0463 -0.0000 0.7151 0.0671
5 F :dxz -0.0284 0.0137 0.7955 -0.2149 0.0000 -0.5120 -0.1269
6 F :fxxx 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107
7 F :fxyy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107
8 F :fxzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631
Orbital 8
1 F :px -1.6371
2 F :px 1.4653
3 F :px 0.4978
4 F :dxz 0.3054
5 F :dxz -0.5892
6 F :fxxx -0.2835
7 F :fxyy -0.2835
8 F :fxzz 0.5791
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222
2 F :py -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892
3 F :py -0.2088 0.7630 -0.1880 0.1914 0.0000 -0.0420 -0.4464
4 F :dyz -0.0424 0.0311 0.0145 0.0463 0.0000 0.7151 0.0671
5 F :dyz -0.0284 0.0137 0.7955 -0.2149 -0.0000 -0.5120 -0.1269
6 F :fxxy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107
7 F :fyyy 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107
8 F :fyzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631
Orbital 8
1 F :py -1.6371
2 F :py 1.4653
3 F :py 0.4978
4 F :dyz 0.3054
5 F :dyz -0.5892
6 F :fxxy -0.2835
7 F :fyyy -0.2835
8 F :fyzz 0.5791
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0168 -0.3579 0.7197
2 F :dxy 0.5499 0.2834 -0.2463
3 F :fxyz -0.0087 0.4812 0.4050
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7048 0.0021 0.0459 0.0743 0.0633 -0.0000 -0.2126
2 F :s -0.0085 0.6150 0.3893 -0.0022 -0.0964 -0.0000 -1.2499
3 F :s 0.0098 -0.0139 -0.2140 -0.7717 -0.1557 -0.0000 1.7952
4 F :s -0.0034 0.3122 13.5553 25.7048 7.4400 0.0000 -20.9676
5 F :pz -0.0233 0.4094 0.0926 -0.1892 0.0137 0.0000 -0.8612
6 F :pz 0.0164 -0.0355 -0.2052 -1.5708 0.6648 0.0000 1.1856
7 F :pz 0.0085 -0.1225 -4.3388 -6.0230 -2.0363 -0.0000 4.6668
8 F :dxx -0.0001 0.0034 -0.0162 -0.0763 -0.0267 -0.0008 0.1688
9 F :dyy -0.0001 0.0034 -0.0162 -0.0763 -0.0267 0.0008 0.1688
10 F :dzz 0.0029 -0.0063 -0.0309 -0.0425 -0.0350 0.0000 0.1099
11 F :dxx 0.0010 0.0057 -0.2515 -0.7597 -0.4629 -0.5943 1.6602
12 F :dyy 0.0010 0.0057 -0.2515 -0.7597 -0.4629 0.5943 1.6602
13 F :dzz 0.0013 -0.0166 -0.1142 -0.5465 0.2702 -0.0000 1.4484
14 F :fxxz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 0.0463 -0.0722
15 F :fyyz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 -0.0463 -0.0722
16 F :fzzz -0.0011 0.0022 -0.0146 0.0330 -0.0810 0.0000 -0.0640
Orbital 8 9 10 11 12
1 F :s 0.2866 0.0000 0.2576 0.0028 0.5095
2 F :s 1.6315 0.0000 0.3526 0.2399 1.0336
3 F :s -0.8760 0.0000 -3.8106 -0.5738 -4.6067
4 F :s 7.5569 -0.0000 11.0490 -4.5871 9.8903
5 F :pz -2.1151 -0.0000 -0.7223 0.5008 -0.2660
6 F :pz 2.8960 -0.0000 2.3454 0.4342 8.3672
7 F :pz -1.1872 0.0000 -1.7751 0.8406 -2.0331
8 F :dxx 0.0178 -0.2540 -0.3632 -0.0245 -0.2282
9 F :dyy 0.0178 0.2540 -0.3632 -0.0245 -0.2282
10 F :dzz -0.3832 -0.0000 -0.2754 0.0646 -1.0038
11 F :dxx -0.9520 0.4985 -1.4398 0.4357 -1.9133
12 F :dyy -0.9520 -0.4985 -1.4398 0.4357 -1.9133
13 F :dzz -0.4539 0.0000 -2.0720 -0.1222 -2.3017
14 F :fxxz -0.2892 -0.4108 0.1191 -0.5760 -0.9328
15 F :fyyz -0.2892 0.4108 0.1191 -0.5760 -0.9328
16 F :fzzz -0.1846 -0.0000 0.2569 0.1753 -0.6124
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772
2 F :px 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921
3 F :px 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800
4 F :dxz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716
5 F :dxz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335
6 F :fxxx 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302
7 F :fxyy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302
8 F :fxzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222
Orbital 8
1 F :px 2.1863
2 F :px -0.7263
3 F :px -0.1291
4 F :dxz -1.6831
5 F :dxz -1.3499
6 F :fxxx 0.1986
7 F :fxyy 0.1986
8 F :fxzz 1.0715
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772
2 F :py 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921
3 F :py 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800
4 F :dyz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716
5 F :dyz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335
6 F :fxxy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302
7 F :fyyy 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302
8 F :fyzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222
Orbital 8
1 F :py 2.1863
2 F :py -0.7263
3 F :py -0.1291
4 F :dyz -1.6831
5 F :dyz -1.3499
6 F :fxxy 0.1986
7 F :fyyy 0.1986
8 F :fyzz 1.0715
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0016 -0.5080 0.7982
2 F :dxy 1.1886 0.9969 0.4051
3 F :fxyz -0.0925 -0.8216 -1.1639
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:13:43 2019
Host name : nazare073.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 -26.6781
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.5877
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 : -194.6018205488145156
Iter. 1: Coupled cluster CC2 energy : -194.6017915971885657
Iter. 2: Coupled cluster CC2 energy : -194.6032009235408111
Iter. 3: Coupled cluster CC2 energy : -194.6033393266654343
Iter. 4: Coupled cluster CC2 energy : -194.6033206970510889
Iter. 5: Coupled cluster CC2 energy : -194.6033205468561960
Iter. 6: Coupled cluster CC2 energy : -194.6033210117286103
Iter. 7: Coupled cluster CC2 energy : -194.6033210414041434
Iter. 8: Coupled cluster CC2 energy : -194.6033210353469372
CC2 energy converged to within 0.10D-07 is -194.603321035347
Final 2-norm of the CC vector function: 5.37814738D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1266852920
Total MP2 energy: -194.6018205488
Total CC2 energy: -194.6033210353
+--------------------------------------------+
! 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. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7778541513 21.1664881692
2 0.9390851587 25.5538070591
3 1.3275234007 36.1237493049
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.825466884090389
@@ 1 2 -193.664235876652697
@@ 1 3 -193.275797634619124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution : 1.4368 %
||T1||/||T2|| : 8.2823
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 | | 0.701343 |
| 7 7 | 1 1 | 62 | | -0.701341 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.039045 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.039045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6306 %
Double Excitation Contribution : 2.3694 %
||T1||/||T2|| : 6.4191
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 | | 0.678838 |
| 7 7 | 1 1 | 62 | | 0.678837 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043531 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.071102 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.043534 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.035509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4546 %
Double Excitation Contribution : 9.5454 %
||T1||/||T2|| : 3.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.927245 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | -0.087944 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | -0.087943 |
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.162090 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.162096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.190215
Printed all double excitations greater than 0.061791
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7093494323 19.3023799409
2 0.7441088177 20.2482309329
3 1.2675007697 34.4904504303
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.893971603067854
@@ 1 2 -193.859212217631750
@@ 1 3 -193.335820265660885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5909 %
Double Excitation Contribution (+/-): 0.2124 % / 0.1967 %
||T1||/||T2|| : 15.6022
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 | | 0.699581 |
| 7 7 | 1 1 | 62 | | 0.699581 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.026690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.012792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5028 %
Double Excitation Contribution (+/-): 0.1393 % / 0.3579 %
||T1||/||T2|| : 14.1459
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 | | 0.704001 |
| 7 7 | 1 1 | 62 | | -0.704001 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.031094 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.014112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7734 %
Double Excitation Contribution (+/-): 0.3452 % / 0.8814 %
||T1||/||T2|| : 8.9735
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 | | -0.396297 |
| 5 5 | 1 1 | 41 | | -0.888934 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.026256 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | -0.039812 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.026256 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | -0.039812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022151
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3334165195 9.0727250134
2 1.2472483239 33.9393533472
3 1.3685404453 37.2398798638
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.269904515869570
@@ 2 2 -193.356072711434791
@@ 2 3 -193.234780590051201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9345 %
Double Excitation Contribution : 3.0655 %
||T1||/||T2|| : 5.6232
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 | | 0.982948 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.040901 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.095122 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.035186 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.080413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0697 %
Double Excitation Contribution : 3.9303 %
||T1||/||T2|| : 4.9440
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 | | -0.976790 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.041165 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.081739 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.062576 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084989 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.051943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8976 %
Double Excitation Contribution : 4.1024 %
||T1||/||T2|| : 4.8349
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 | | -0.972606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057216 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.079084 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.075017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.040509
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3148661862 8.5679447664
2 1.2083157842 32.8799450521
3 1.3532419597 36.8235868950
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.288454849183125
@@ 2 2 -193.395005251099008
@@ 2 3 -193.250079075626360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.3095 % / 0.6692 %
||T1||/||T2|| : 10.0583
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 | | 0.991566 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.041956 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034917 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.039854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0056 %
Double Excitation Contribution (+/-): 0.3027 % / 0.6917 %
||T1||/||T2|| : 9.9784
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 | | 0.972643 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.024342 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.022726 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.021484 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.030165 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | 0.023366 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.030327 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.022399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6865 %
Double Excitation Contribution (+/-): 0.3512 % / 0.9623 %
||T1||/||T2|| : 8.6678
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 | | 0.970553 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | 0.025836 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.040519 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.029652 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.036981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022922
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3334164616 9.0727234386
2 1.2472483797 33.9393548662
3 1.3685404586 37.2398802249
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.269904573744356
@@ 3 2 -193.356072655612536
@@ 3 3 -193.234780576780508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9345 %
Double Excitation Contribution : 3.0655 %
||T1||/||T2|| : 5.6232
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 | | 0.982948 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.040900 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.080414 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.095122 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.035186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0697 %
Double Excitation Contribution : 3.9303 %
||T1||/||T2|| : 4.9440
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 | | -0.976790 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.041165 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.062577 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.081739 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.051941 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8977 %
Double Excitation Contribution : 4.1023 %
||T1||/||T2|| : 4.8349
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 | | -0.972602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057216 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.075016 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.079082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195855
Printed all double excitations greater than 0.040508
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3148661632 8.5679441422
2 1.2083150736 32.8799257143
3 1.3532429451 36.8236137077
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.288454872123395
@@ 3 2 -193.395005961751252
@@ 3 3 -193.250078090276560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0212 %
Double Excitation Contribution (+/-): 0.3095 % / 0.6692 %
||T1||/||T2|| : 10.0583
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 | | 0.991566 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.039854 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.041956 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0055 %
Double Excitation Contribution (+/-): 0.3026 % / 0.6919 %
||T1||/||T2|| : 9.9777
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 | | -0.972643 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.021479 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.024338 |
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.030328 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.030166 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022720 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.023368 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.022413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6867 %
Double Excitation Contribution (+/-): 0.3511 % / 0.9622 %
||T1||/||T2|| : 8.6685
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 | | 0.970552 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.029650 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.036977 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.025834 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.040516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022920
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7704335040 20.9645620867
2 0.7778538876 21.1664809958
3 1.3995570106 38.0838835387
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.832887531304067
@@ 4 2 -193.825467147708196
@@ 4 3 -193.203764024763217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3310 %
Double Excitation Contribution : 1.6690 %
||T1||/||T2|| : 7.6756
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 | | -0.700276 |
| 7 6 | 1 1 | 24 | | 0.700276 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035100 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035100 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035100 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0580 %
Double Excitation Contribution : 1.9420 %
||T1||/||T2|| : 7.1059
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 | | 0.699543 |
| 7 6 | 1 1 | 24 | | 0.699543 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.041904 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035990 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.035990 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0325 %
Double Excitation Contribution : 99.9675 %
||T1||/||T2|| : 0.0180
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 | | -0.012395 |
| 7 6 | 1 1 | 24 | | -0.012395 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003604
Printed all double excitations greater than 0.199968
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7441088177 20.2482309328
2 0.7703095994 20.9611904710
3 1.3995542943 38.0838096243
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.859212217632489
@@ 4 2 -193.833011435906428
@@ 4 3 -193.203766741070154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5028 %
Double Excitation Contribution (+/-): 0.1393 % / 0.3579 %
||T1||/||T2|| : 14.1459
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 | | 0.704001 |
| 7 6 | 1 1 | 24 | | 0.704001 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.017007 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.017007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4103 %
Double Excitation Contribution (+/-): 0.1449 % / 0.4448 %
||T1||/||T2|| : 12.9832
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 | | 0.704149 |
| 7 6 | 1 1 | 24 | | -0.704149 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020617 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1277 %
Double Excitation Contribution (+/-): 0.0003 % / 99.8720 %
||T1||/||T2|| : 0.0358
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 | | 0.024510 |
| 7 6 | 1 1 | 24 | | -0.024510 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.999343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.007148
Printed all double excitations greater than 0.199872
*******************************************************************************
--------------------------
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. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3294981781 8.9661015199
2 0.3645961291 9.9211653511
3 1.3448399542 36.5949566958
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.273822857278049
@@ 5 2 -194.238724906221648
@@ 5 3 -193.258481081103014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8147 %
Double Excitation Contribution : 2.1853 %
||T1||/||T2|| : 6.6903
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 | | 0.698842 |
| 3 7 | 1 1 | 63 | | -0.698839 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035441 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.061621 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.035441 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.061621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5094 %
Double Excitation Contribution : 2.4906 %
||T1||/||T2|| : 6.2571
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 | | 0.697306 |
| 3 7 | 1 1 | 63 | | 0.697305 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.049512 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.063374 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.049512 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.063374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9552 %
Double Excitation Contribution : 5.0448 %
||T1||/||T2|| : 4.3385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | -0.294631 |
| 1 5 | 2 1 | 44 | | -0.255921 |
| 5 1 | 1 2 | 15 | | -0.890271 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.057402 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.086231 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.086232 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.052684 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.059241 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.059242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044921
*******************************************************************************
--------------------------
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. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.***
3 1.37093355D+00 4.90970548D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.28629173
2 0.31338399
3 1.37093355
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00490971
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2862691473 7.7897797535
2 0.3133836070 8.5276017361
3 1.2821545118 34.8891990368
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.317051888089225
@@ 5 2 -194.289937428314431
@@ 5 3 -193.321166523557366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4073 %
Double Excitation Contribution (+/-): 0.2039 % / 0.3888 %
||T1||/||T2|| : 12.9503
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 | | 0.702655 |
| 3 7 | 1 1 | 63 | | 0.702654 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020143 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017264 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020487 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017264 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020487 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.1852 % / 0.4714 %
||T1||/||T2|| : 12.3002
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 | | 0.703981 |
| 3 7 | 1 1 | 63 | | -0.703980 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.023922 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020910 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.023922 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8653 %
Double Excitation Contribution (+/-): 0.3556 % / 0.7791 %
||T1||/||T2|| : 9.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.629457 |
| 5 1 | 1 2 | 15 | | 0.748124 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.027962 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.034181 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.027962 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.034181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021305
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910138355 10.6400277094
2 0.4779135911 13.0046903476
3 1.2834699560 34.9249940950
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.212307199841263
@@ 6 2 -194.125407444210026
@@ 6 3 -193.319851079335280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7846 %
Double Excitation Contribution : 2.2154 %
||T1||/||T2|| : 6.6436
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 | | 0.941265 |
| 1 6 | 2 1 | 40 | | -0.298914 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.067970 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.054053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2484 %
Double Excitation Contribution : 2.7516 %
||T1||/||T2|| : 5.9450
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 | | 0.295102 |
| 1 6 | 2 1 | 40 | | 0.939393 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.035223 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.079166 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.066721 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.033283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7213 %
Double Excitation Contribution : 1.2787 %
||T1||/||T2|| : 8.7866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 41 | | -0.702341 |
| 4 7 | 1 1 | 52 | | -0.702351 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 11 5 1 1 | 11 5 | 287 | -0.006949 |
| 5 2 1 1 | 8 5 2 1 | 22 5 | 298 | -0.006949 |
| 5 2 1 1 | 14 5 1 2 | 14 12 | 773 | -0.005357 |
| 5 2 1 1 | 11 5 2 2 | 25 12 | 784 | -0.005358 |
| 5 2 1 1 | 10 6 1 2 | 10 13 | 838 | 0.005672 |
| 2 2 6 1 | 1 2 1 1 | 56 2 | 125 | 0.006119 |
| 3 2 7 1 | 5 2 1 1 | 67 2 | 136 | 0.006119 |
| 3 2 7 1 | 6 5 1 2 | 68 12 | 827 | 0.005673 |
| 5 1 1 2 | 11 9 1 1 | 11 23 | 1529 | -0.013682 |
| 5 1 1 2 | 8 9 2 1 | 22 23 | 1540 | -0.010742 |
| 6 1 2 2 | 7 9 1 1 | 35 23 | 1553 | 0.006848 |
| 1 1 5 2 | 4 9 1 1 | 46 23 | 1564 | 0.006863 |
| 3 1 7 2 | 3 9 1 1 | 65 23 | 1583 | 0.005646 |
| 5 4 1 3 | 10 2 1 1 | 10 29 | 1942 | 0.006847 |
| 7 4 3 3 | 5 2 1 1 | 40 29 | 1972 | 0.005646 |
| 1 4 5 3 | 2 1 1 1 | 44 28 | 1907 | -0.010742 |
| 1 4 5 3 | 13 1 1 1 | 55 28 | 1918 | -0.013682 |
| 3 4 7 3 | 6 1 1 1 | 68 28 | 1931 | 0.006863 |
| 5 6 1 5 | 8 4 1 1 | 8 34 | 2285 | -0.009647 |
| 5 6 1 5 | 5 4 2 1 | 19 34 | 2296 | -0.009647 |
| 5 6 1 5 | 2 6 1 1 | 2 36 | 2417 | 0.009324 |
| 5 6 1 5 | 13 6 1 1 | 13 36 | 2428 | -0.009324 |
| 5 6 1 5 | 3 7 2 1 | 17 37 | 2501 | 0.004807 |
| 5 6 1 5 | 14 7 2 1 | 28 37 | 2512 | 0.004807 |
| 7 6 3 5 | 4 5 1 1 | 39 35 | 2385 | -0.007853 |
| 1 6 5 5 | 5 5 1 1 | 47 35 | 2393 | 0.010313 |
| 2 6 6 5 | 3 5 1 1 | 58 35 | 2404 | -0.010312 |
| 2 6 6 5 | 6 5 1 1 | 61 35 | 2407 | -0.006695 |
| 5 5 1 6 | 11 7 1 1 | 11 44 | 2978 | -0.005318 |
| 5 5 1 6 | 6 7 2 1 | 20 44 | 2987 | 0.005418 |
| 5 5 1 6 | 5 8 1 1 | 5 45 | 3041 | -0.012964 |
| 5 5 1 6 | 2 8 2 1 | 16 45 | 3052 | -0.008996 |
| 5 5 1 6 | 13 9 1 1 | 13 46 | 3118 | 0.004539 |
| 5 5 1 6 | 14 9 1 1 | 14 46 | 3119 | 0.005159 |
| 5 5 1 6 | 10 10 1 1 | 10 47 | 3184 | 0.005197 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.016585 |
| 5 5 1 6 | 6 13 1 1 | 6 50 | 3387 | 0.010517 |
| 5 5 1 6 | 5 13 2 1 | 19 50 | 3400 | 0.011821 |
| 5 5 1 6 | 4 14 1 1 | 4 51 | 3454 | 0.012349 |
| 6 5 2 6 | 1 8 1 1 | 29 45 | 3065 | 0.012350 |
| 6 5 2 6 | 6 14 1 1 | 34 51 | 3484 | 0.012137 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.016602 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.010506 |
| 7 5 3 6 | 5 8 1 1 | 40 45 | 3076 | 0.010690 |
| 7 5 3 6 | 3 13 1 1 | 38 50 | 3419 | -0.008997 |
| 1 5 5 6 | 2 7 1 1 | 44 44 | 3011 | 0.011820 |
| 1 5 5 6 | 2 12 1 1 | 44 49 | 3356 | 0.005319 |
| 1 5 5 6 | 7 13 1 1 | 49 50 | 3430 | -0.012964 |
| 1 5 5 6 | 4 14 1 1 | 46 51 | 3496 | -0.004539 |
| 2 5 6 6 | 4 8 1 1 | 59 45 | 3095 | 0.012138 |
| 2 5 6 6 | 7 13 1 1 | 62 50 | 3443 | 0.010690 |
| 2 5 6 6 | 3 14 1 1 | 58 51 | 3508 | 0.005159 |
| 3 5 7 6 | 5 9 1 1 | 67 46 | 3172 | -0.005756 |
| 3 5 7 6 | 6 9 1 1 | 68 46 | 3173 | -0.005197 |
| 3 5 7 6 | 2 12 1 1 | 64 49 | 3376 | 0.005418 |
| 5 8 1 7 | 8 1 1 1 | 8 52 | 3527 | -0.006917 |
| 5 8 1 7 | 5 1 2 1 | 19 52 | 3538 | 0.006917 |
| 6 8 2 7 | 4 1 1 1 | 32 52 | 3551 | -0.005313 |
| 1 8 5 7 | 1 1 1 1 | 43 52 | 3562 | 0.005313 |
| 6 5 1 5 | 2 12 1 1 | 2 52 | 6482 | 0.007529 |
| 6 5 1 5 | 1 12 2 1 | 8 52 | 6488 | 0.006395 |
| 5 5 2 5 | 9 11 1 1 | 23 51 | 6449 | 0.004919 |
| 5 5 2 5 | 7 12 1 1 | 21 52 | 6501 | -0.010821 |
| 5 5 2 5 | 9 12 1 1 | 23 52 | 6503 | -0.008117 |
| 5 5 2 5 | 14 12 1 1 | 28 52 | 6508 | -0.009283 |
| 8 5 3 5 | 2 12 1 1 | 30 52 | 6510 | -0.005340 |
| 8 5 3 5 | 3 12 1 1 | 31 52 | 6511 | -0.004636 |
| 2 5 5 5 | 1 1 1 1 | 32 41 | 5918 | -0.006482 |
| 2 5 5 5 | 3 11 1 1 | 34 51 | 6460 | -0.009765 |
| 2 5 5 5 | 4 11 1 1 | 35 51 | 6461 | 0.004606 |
| 2 5 5 5 | 5 11 1 1 | 36 51 | 6462 | 0.009843 |
| 2 5 5 5 | 7 11 1 1 | 38 51 | 6464 | 0.004887 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.009429 |
| 1 5 6 5 | 9 11 1 1 | 47 51 | 6473 | 0.005678 |
| 1 5 6 5 | 11 11 1 1 | 49 51 | 6475 | 0.007388 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.009423 |
| 4 5 7 5 | 3 11 1 1 | 54 51 | 6480 | 0.004622 |
| 5 6 2 6 | 9 3 1 1 | 23 57 | 6773 | -0.005152 |
| 8 6 3 6 | 2 3 1 1 | 30 57 | 6780 | -0.004666 |
| 6 7 1 7 | 6 5 2 1 | 13 66 | 7249 | -0.009284 |
| 5 7 2 7 | 1 4 1 1 | 15 65 | 7197 | -0.004919 |
| 5 7 2 7 | 12 4 1 1 | 26 65 | 7208 | -0.009765 |
| 5 7 2 7 | 13 4 1 1 | 27 65 | 7209 | 0.004606 |
| 5 7 2 7 | 14 4 1 1 | 28 65 | 7210 | -0.009844 |
| 5 7 2 7 | 1 5 1 1 | 15 66 | 7251 | -0.005340 |
| 5 7 2 7 | 6 5 1 1 | 20 66 | 7256 | -0.010823 |
| 5 7 2 7 | 8 5 1 1 | 22 66 | 7258 | -0.008117 |
| 5 7 2 7 | 9 5 1 1 | 23 66 | 7259 | 0.004636 |
| 5 7 2 7 | 13 6 1 1 | 27 67 | 7317 | -0.004666 |
| 8 7 3 7 | 2 4 1 1 | 30 65 | 7212 | 0.004887 |
| 2 7 5 7 | 3 6 1 1 | 34 67 | 7324 | -0.005152 |
| 1 7 6 7 | 1 4 1 1 | 39 65 | 7221 | 0.004622 |
| 1 7 6 7 | 3 4 1 1 | 41 65 | 7223 | 0.007529 |
| 1 7 6 7 | 8 4 1 1 | 46 65 | 7228 | 0.005678 |
| 1 7 6 7 | 10 4 1 1 | 48 65 | 7230 | 0.007387 |
| 4 7 7 7 | 3 4 1 1 | 54 65 | 7236 | 0.006395 |
| 1 8 7 5 | 13 2 1 1 | 54 22 | 8586 | -0.006482 |
| 7 7 1 6 | 3 4 1 1 | 3 27 | 8805 | -0.004919 |
| 7 7 1 6 | 6 4 1 1 | 6 27 | 8808 | -0.009844 |
| 5 7 3 6 | 12 4 1 1 | 29 27 | 8831 | -0.004636 |
| 5 7 3 6 | 12 6 1 1 | 29 29 | 8939 | 0.009426 |
| 5 7 3 6 | 9 7 1 1 | 26 30 | 8990 | -0.004919 |
| 5 7 3 6 | 12 7 1 1 | 29 30 | 8993 | -0.009844 |
| 3 7 5 6 | 5 6 1 1 | 36 29 | 8946 | 0.009433 |
| 1 7 7 6 | 11 7 1 1 | 52 30 | 9016 | -0.004636 |
| 6 1 3 3 | 3 13 1 1 | 16 30 | 10485 | -0.007853 |
| 4 1 5 3 | 2 13 1 1 | 22 30 | 10491 | -0.010312 |
| 3 1 6 3 | 4 13 1 1 | 27 30 | 10496 | -0.010312 |
| 8 7 1 5 | 1 1 1 1 | 1 31 | 10507 | -0.006695 |
| 7 7 2 5 | 2 1 1 1 | 8 31 | 10514 | -0.009324 |
| 6 7 3 5 | 1 1 1 1 | 14 31 | 10520 | -0.009324 |
| 3 7 6 5 | 6 4 1 1 | 29 34 | 10646 | 0.005320 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.016722 |
| 3 7 6 5 | 3 5 1 1 | 26 35 | 10680 | 0.010517 |
| 3 7 6 5 | 5 5 1 1 | 28 35 | 10682 | 0.005830 |
| 8 8 1 6 | 1 1 1 1 | 1 38 | 10766 | 0.006855 |
| 8 8 1 6 | 2 3 2 1 | 5 40 | 10844 | -0.005313 |
| 7 8 2 6 | 7 2 1 1 | 13 39 | 10815 | -0.006917 |
| 6 8 3 6 | 5 2 1 1 | 18 39 | 10820 | -0.006917 |
| 3 8 6 6 | 1 1 1 1 | 24 38 | 10789 | -0.004539 |
| 3 8 6 6 | 2 1 1 1 | 25 38 | 10790 | 0.005652 |
| 2 8 7 6 | 6 2 1 1 | 36 39 | 10838 | -0.005313 |
| 8 5 1 7 | 1 8 2 1 | 4 48 | 11139 | 0.006855 |
| 7 5 2 7 | 1 10 1 1 | 7 50 | 11216 | 0.005197 |
| 7 5 2 7 | 6 10 1 1 | 12 50 | 11221 | -0.005756 |
| 7 5 2 7 | 7 10 1 1 | 13 50 | 11222 | 0.005197 |
| 3 5 6 7 | 7 5 1 1 | 30 45 | 11054 | 0.005829 |
| 3 5 6 7 | 4 8 1 1 | 27 48 | 11162 | 0.005652 |
| 2 5 7 7 | 7 4 1 1 | 37 44 | 11024 | 0.005319 |
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.016612 |
| 2 5 7 7 | 4 5 1 1 | 34 45 | 11058 | 0.010514 |
| 2 5 7 7 | 2 8 1 1 | 32 48 | 11167 | -0.004539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.004523
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3643677608 9.9149511320
2 0.4696217845 12.7790588114
3 1.2500254630 34.0149231472
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.238953274579387
@@ 6 2 -194.133699250845012
@@ 6 3 -193.353295572300425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3190 %
Double Excitation Contribution (+/-): 0.2134 % / 0.4676 %
||T1||/||T2|| : 12.0764
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 | | 0.966484 |
| 1 6 | 2 1 | 40 | | -0.231752 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.029110 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022548 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.027397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1331 %
Double Excitation Contribution (+/-): 0.2627 % / 0.6042 %
||T1||/||T2|| : 10.6936
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 | | 0.229704 |
| 1 6 | 2 1 | 40 | | 0.966758 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.036559 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029800 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5746 %
Double Excitation Contribution (+/-): 0.1222 % / 0.3032 %
||T1||/||T2|| : 15.3000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 41 | | 0.682912 |
| 2 5 | 1 1 | 32 | | -0.244550 |
| 4 7 | 1 1 | 52 | | -0.682937 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 11 5 1 1 | 11 5 | (-) 287 | 0.003347 |
| 5 2 1 1 | 8 5 2 1 | 22 5 | (-) 298 | -0.003348 |
| 5 2 1 1 | 10 6 1 2 | 10 13 | (-) 838 | 0.002717 |
| 2 2 6 1 | 1 2 1 1 | 56 2 | (-) 125 | -0.002902 |
| 3 2 7 1 | 5 2 1 1 | 67 2 | (-) 136 | 0.002903 |
| 3 2 7 1 | 6 5 1 2 | 68 12 | (-) 827 | -0.002717 |
| 5 1 1 2 | 2 9 1 1 | 2 23 | (+) 1520 | -0.002621 |
| 5 1 1 2 | 2 9 1 1 | 2 23 | (-) 1520 | -0.003396 |
| 5 1 1 2 | 11 9 1 1 | 11 23 | (-) 1529 | 0.006620 |
| 5 1 1 2 | 8 9 2 1 | 22 23 | (-) 1540 | -0.005165 |
| 6 1 2 2 | 7 9 1 1 | 35 23 | (-) 1553 | -0.003181 |
| 1 1 5 2 | 4 9 1 1 | 46 23 | (+) 1564 | 0.002722 |
| 1 1 5 2 | 4 9 1 1 | 46 23 | (-) 1564 | 0.003229 |
| 3 1 7 2 | 3 9 1 1 | 65 23 | (-) 1583 | -0.002750 |
| 5 4 1 3 | 10 2 1 1 | 10 29 | (+) 1942 | 0.002935 |
| 5 4 1 3 | 10 2 1 1 | 10 29 | (-) 1942 | 0.003189 |
| 6 4 2 3 | 7 1 1 1 | 35 28 | (+) 1898 | -0.002623 |
| 6 4 2 3 | 7 1 1 1 | 35 28 | (-) 1898 | -0.003404 |
| 7 4 3 3 | 5 2 1 1 | 40 29 | (-) 1972 | 0.002725 |
| 1 4 5 3 | 2 1 1 1 | 44 28 | (+) 1907 | 0.004411 |
| 1 4 5 3 | 2 1 1 1 | 44 28 | (-) 1907 | 0.005161 |
| 1 4 5 3 | 13 1 1 1 | 55 28 | (-) 1918 | -0.006617 |
| 3 4 7 3 | 6 1 1 1 | 68 28 | (-) 1931 | -0.003236 |
| 5 6 1 5 | 8 4 1 1 | 8 34 | (-) 2285 | 0.003390 |
| 5 6 1 5 | 5 4 2 1 | 19 34 | (-) 2296 | -0.003391 |
| 5 6 1 5 | 1 6 1 1 | 1 36 | (+) 2416 | -0.003858 |
| 5 6 1 5 | 1 6 1 1 | 1 36 | (-) 2416 | 0.004183 |
| 5 6 1 5 | 2 6 1 1 | 2 36 | (-) 2417 | 0.003860 |
| 5 6 1 5 | 13 6 1 1 | 13 36 | (-) 2428 | -0.004176 |
| 6 6 2 5 | 4 4 1 1 | 32 34 | (-) 2309 | -0.003560 |
| 6 6 2 5 | 4 6 1 1 | 32 36 | (+) 2447 | -0.002643 |
| 7 6 3 5 | 4 5 1 1 | 39 35 | (-) 2385 | -0.003591 |
| 1 6 5 5 | 1 4 1 1 | 43 34 | (-) 2320 | 0.003560 |
| 1 6 5 5 | 3 5 1 1 | 45 35 | (+) 2391 | -0.004499 |
| 1 6 5 5 | 4 5 1 1 | 46 35 | (+) 2392 | 0.002949 |
| 2 6 6 5 | 3 5 1 1 | 58 35 | (-) 2404 | -0.004726 |
| 2 6 6 5 | 6 5 1 1 | 61 35 | (-) 2407 | -0.003109 |
| 3 6 7 5 | 6 3 1 1 | 68 33 | (-) 2276 | -0.002950 |
| 3 6 7 5 | 7 5 1 1 | 69 35 | (+) 2415 | 0.003311 |
| 5 5 1 6 | 5 8 1 1 | 5 45 | (+) 3041 | 0.004235 |
| 5 5 1 6 | 5 8 1 1 | 5 45 | (-) 3041 | 0.004732 |
| 5 5 1 6 | 2 8 2 1 | 16 45 | (-) 3052 | -0.004242 |
| 5 5 1 6 | 14 9 1 1 | 14 46 | (-) 3119 | 0.002871 |
| 5 5 1 6 | 10 10 1 1 | 10 47 | (+) 3184 | -0.004025 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.006055 |
| 5 5 1 6 | 6 13 1 1 | 6 50 | (-) 3387 | -0.005158 |
| 5 5 1 6 | 4 14 1 1 | 4 51 | (-) 3454 | 0.004651 |
| 5 5 1 6 | 9 14 2 1 | 23 51 | (+) 3473 | -0.004197 |
| 6 5 2 6 | 1 8 1 1 | 29 45 | (-) 3065 | -0.004708 |
| 6 5 2 6 | 1 13 1 1 | 29 50 | (+) 3410 | -0.003322 |
| 6 5 2 6 | 1 13 1 1 | 29 50 | (-) 3410 | -0.004815 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.009708 |
| 7 5 3 6 | 5 8 1 1 | 40 45 | (+) 3076 | 0.004946 |
| 7 5 3 6 | 5 8 1 1 | 40 45 | (-) 3076 | 0.005151 |
| 7 5 3 6 | 3 13 1 1 | 38 50 | (+) 3419 | 0.004729 |
| 7 5 3 6 | 3 13 1 1 | 38 50 | (-) 3419 | 0.004302 |
| 1 5 5 6 | 2 7 1 1 | 44 44 | (-) 3011 | -0.003378 |
| 1 5 5 6 | 13 7 1 1 | 55 44 | (-) 3022 | 0.004504 |
| 1 5 5 6 | 2 9 1 1 | 44 46 | (-) 3149 | -0.003339 |
| 1 5 5 6 | 2 12 1 1 | 44 49 | (-) 3356 | -0.003346 |
| 1 5 5 6 | 7 13 1 1 | 49 50 | (-) 3430 | -0.004792 |
| 2 5 6 6 | 7 13 1 1 | 62 50 | (-) 3443 | -0.005094 |
| 2 5 6 6 | 3 14 1 1 | 58 51 | (-) 3508 | -0.002928 |
| 3 5 7 6 | 3 7 1 1 | 65 44 | (+) 3032 | -0.003252 |
| 3 5 7 6 | 3 7 1 1 | 65 44 | (-) 3032 | -0.004817 |
| 5 8 1 7 | 8 1 1 1 | 8 52 | (+) 3527 | -0.002611 |
| 5 8 1 7 | 8 1 1 1 | 8 52 | (-) 3527 | 0.003340 |
| 5 1 2 1 | 9 10 1 2 | 23 23 | (+) 4937 | 0.002930 |
| 5 3 2 3 | 2 7 1 1 | 16 40 | (-) 5848 | 0.005220 |
| 1 3 6 3 | 5 7 1 1 | 43 40 | (-) 5875 | 0.003117 |
| 1 3 6 3 | 6 7 1 1 | 44 40 | (-) 5876 | -0.002886 |
| 6 5 1 5 | 3 1 1 1 | 3 41 | (+) 5889 | -0.004769 |
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | 0.008098 |
| 6 5 1 5 | 3 1 2 1 | 10 41 | (+) 5896 | -0.005455 |
| 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | 0.007542 |
| 6 5 1 5 | 2 12 1 1 | 2 52 | (-) 6482 | 0.003622 |
| 5 5 2 5 | 7 12 1 1 | 21 52 | (-) 6501 | -0.008119 |
| 5 5 2 5 | 14 12 1 1 | 28 52 | (+) 6508 | 0.003066 |
| 5 5 2 5 | 14 12 1 1 | 28 52 | (-) 6508 | -0.004476 |
| 2 5 5 5 | 1 1 1 1 | 32 41 | (-) 5918 | 0.003158 |
| 2 5 5 5 | 3 11 1 1 | 34 51 | (+) 6460 | 0.002931 |
| 2 5 5 5 | 3 11 1 1 | 34 51 | (-) 6460 | -0.004587 |
| 1 5 6 5 | 9 11 1 1 | 47 51 | (-) 6473 | 0.003852 |
| 1 5 6 5 | 11 11 1 1 | 49 51 | (-) 6475 | 0.003584 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.005453 |
| 6 7 1 7 | 6 5 2 1 | 13 66 | (-) 7249 | 0.004515 |
| 5 7 2 7 | 12 4 1 1 | 26 65 | (+) 7208 | -0.002931 |
| 5 7 2 7 | 12 4 1 1 | 26 65 | (-) 7208 | 0.004588 |
| 5 7 2 7 | 14 4 1 1 | 28 65 | (-) 7210 | 0.004743 |
| 5 7 2 7 | 6 5 1 1 | 20 66 | (-) 7256 | 0.008080 |
| 1 7 6 7 | 1 4 1 1 | 39 65 | (-) 7221 | -0.003400 |
| 1 7 6 7 | 3 4 1 1 | 41 65 | (-) 7223 | -0.003676 |
| 1 7 6 7 | 4 4 1 1 | 42 65 | (+) 7224 | -0.002611 |
| 1 7 6 7 | 8 4 1 1 | 46 65 | (-) 7228 | -0.002684 |
| 1 7 6 7 | 9 4 1 1 | 47 65 | (+) 7229 | 0.004234 |
| 1 7 6 7 | 10 4 1 1 | 48 65 | (-) 7230 | -0.003531 |
| 7 2 1 3 | 1 2 2 1 | 8 15 | (+) 8162 | 0.002727 |
| 1 8 7 5 | 13 2 1 1 | 54 22 | (-) 8586 | -0.003158 |
| 8 7 2 6 | 3 4 1 1 | 17 27 | (+) 8819 | 0.004730 |
| 5 7 3 6 | 1 4 1 1 | 18 27 | (+) 8820 | -0.004199 |
| 5 7 3 6 | 12 6 1 1 | 29 29 | (-) 8939 | -0.004440 |
| 5 7 3 6 | 12 7 1 1 | 29 30 | (-) 8993 | -0.004743 |
| 3 7 5 6 | 2 4 1 1 | 33 27 | (+) 8835 | 0.003066 |
| 3 7 5 6 | 2 4 1 1 | 33 27 | (-) 8835 | 0.002879 |
| 1 7 7 6 | 8 7 1 1 | 49 30 | (-) 9013 | -0.002840 |
| 6 1 3 3 | 1 3 1 1 | 14 20 | (+) 10113 | 0.004411 |
| 6 1 3 3 | 3 13 1 1 | 16 30 | (-) 10485 | 0.003591 |
| 3 1 6 3 | 2 13 1 1 | 25 30 | (+) 10494 | 0.004499 |
| 3 1 6 3 | 3 13 1 1 | 26 30 | (+) 10495 | -0.002949 |
| 3 1 6 3 | 4 13 1 1 | 27 30 | (+) 10496 | -0.005411 |
| 3 1 6 3 | 4 13 1 1 | 27 30 | (-) 10496 | 0.004726 |
| 3 1 6 3 | 5 13 1 1 | 28 30 | (+) 10497 | -0.002643 |
| 8 7 1 5 | 1 1 1 1 | 1 31 | (-) 10507 | 0.003109 |
| 7 7 2 5 | 2 1 1 1 | 8 31 | (-) 10514 | 0.003860 |
| 7 7 2 5 | 6 1 1 1 | 12 31 | (+) 10518 | -0.003311 |
| 7 7 2 5 | 7 1 1 1 | 13 31 | (+) 10519 | 0.003858 |
| 7 7 2 5 | 7 1 1 1 | 13 31 | (-) 10519 | -0.004183 |
| 7 7 2 5 | 2 7 1 1 | 8 37 | (+) 10736 | 0.004946 |
| 6 7 3 5 | 1 1 1 1 | 14 31 | (-) 10520 | 0.004176 |
| 3 7 6 5 | 6 4 1 1 | 29 34 | (-) 10646 | 0.002787 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.008340 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.007158 |
| 3 7 6 5 | 3 5 1 1 | 26 35 | (+) 10680 | -0.004645 |
| 3 7 6 5 | 3 5 1 1 | 26 35 | (-) 10680 | 0.005314 |
| 3 7 6 5 | 5 5 1 1 | 28 35 | (-) 10682 | 0.002983 |
| 8 8 1 6 | 1 1 1 1 | 1 38 | (-) 10766 | 0.002964 |
| 8 8 1 6 | 2 3 2 1 | 5 40 | (+) 10844 | 0.004025 |
| 7 8 2 6 | 7 2 1 1 | 13 39 | (-) 10815 | -0.003339 |
| 3 8 6 6 | 1 1 1 1 | 24 38 | (+) 10789 | 0.003266 |
| 3 8 6 6 | 2 1 1 1 | 25 38 | (-) 10790 | 0.002637 |
| 8 5 1 7 | 1 8 2 1 | 4 48 | (-) 11139 | -0.002927 |
| 4 5 5 7 | 1 9 1 1 | 21 49 | (-) 11193 | -0.003340 |
| 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | 0.010819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199574
Printed all double excitations greater than 0.002609
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3910137768 10.6400261123
2 0.4779137865 13.0046956625
3 1.2834698577 34.9249914186
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.212307258532974
@@ 7 2 -194.125407248890980
@@ 7 3 -193.319851177688946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7846 %
Double Excitation Contribution : 2.2154 %
||T1||/||T2|| : 6.6436
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 | | 0.941265 |
| 1 7 | 2 1 | 43 | | -0.298914 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.054053 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.067970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2484 %
Double Excitation Contribution : 2.7516 %
||T1||/||T2|| : 5.9450
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 | | 0.295103 |
| 1 7 | 2 1 | 43 | | 0.939393 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.035224 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.033283 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.066722 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.079168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197229
Printed all double excitations greater than 0.033176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7218 %
Double Excitation Contribution : 1.2782 %
||T1||/||T2|| : 8.7883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 44 | | -0.702352 |
| 4 6 | 1 1 | 39 | | 0.702344 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 5 1 1 | 9 5 | 285 | 0.006950 |
| 5 3 1 1 | 14 5 1 1 | 14 5 | 290 | -0.006949 |
| 5 3 1 1 | 12 5 1 2 | 12 12 | 771 | 0.005358 |
| 5 3 1 1 | 3 5 2 2 | 17 12 | 776 | -0.005358 |
| 5 3 1 1 | 2 6 1 2 | 2 13 | 830 | 0.005673 |
| 1 3 5 1 | 12 2 1 1 | 54 2 | 123 | -0.006119 |
| 2 3 6 1 | 4 2 1 1 | 59 2 | 128 | 0.006119 |
| 3 3 7 1 | 4 5 1 2 | 66 12 | 825 | -0.005673 |
| 5 1 1 3 | 9 6 1 1 | 9 23 | 1527 | 0.013682 |
| 5 1 1 3 | 14 6 1 1 | 14 23 | 1532 | -0.010742 |
| 5 1 1 3 | 2 12 1 1 | 2 29 | 1934 | 0.006847 |
| 6 1 2 3 | 4 6 1 1 | 32 23 | 1550 | -0.006848 |
| 6 1 2 3 | 4 12 1 1 | 32 29 | 1964 | 0.005646 |
| 7 1 3 3 | 3 6 1 1 | 38 23 | 1556 | 0.006863 |
| 7 1 3 3 | 7 11 1 1 | 42 28 | 1905 | 0.010742 |
| 1 1 5 3 | 5 11 1 1 | 47 28 | 1910 | -0.013683 |
| 3 1 7 3 | 1 6 1 1 | 63 23 | 1581 | -0.005646 |
| 3 1 7 3 | 3 11 1 1 | 65 28 | 1928 | -0.006863 |
| 5 7 1 5 | 6 4 1 1 | 6 34 | 2283 | 0.009647 |
| 5 7 1 5 | 11 4 1 1 | 11 34 | 2288 | -0.009647 |
| 5 7 1 5 | 5 6 1 1 | 5 36 | 2420 | -0.009324 |
| 5 7 1 5 | 1 7 2 1 | 15 37 | 2499 | -0.004807 |
| 5 7 1 5 | 6 7 2 1 | 20 37 | 2504 | 0.004807 |
| 7 7 3 5 | 4 5 1 1 | 39 35 | 2385 | -0.007853 |
| 1 7 5 5 | 3 5 1 1 | 45 35 | 2391 | -0.010312 |
| 1 7 5 5 | 8 5 1 1 | 50 35 | 2396 | -0.010312 |
| 2 7 6 5 | 6 5 1 1 | 61 35 | 2407 | -0.006695 |
| 3 7 7 5 | 6 5 1 1 | 68 35 | 2414 | -0.009324 |
| 5 5 1 7 | 11 4 1 1 | 11 44 | 2978 | -0.005320 |
| 5 5 1 7 | 4 4 2 1 | 18 44 | 2985 | -0.005417 |
| 5 5 1 7 | 3 5 1 1 | 3 45 | 3039 | 0.012964 |
| 5 5 1 7 | 8 5 1 1 | 8 45 | 3044 | -0.008997 |
| 5 5 1 7 | 12 5 2 1 | 26 45 | 3062 | -0.012350 |
| 5 5 1 7 | 11 6 1 1 | 11 46 | 3116 | -0.005159 |
| 5 5 1 7 | 2 6 2 1 | 16 46 | 3121 | 0.004539 |
| 5 5 1 7 | 2 7 1 1 | 2 47 | 3176 | -0.005313 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.016608 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.010516 |
| 5 5 1 7 | 11 10 1 1 | 11 50 | 3392 | 0.011820 |
| 5 5 1 7 | 12 11 2 1 | 26 51 | 3476 | 0.012137 |
| 6 5 2 7 | 4 5 1 1 | 32 45 | 3068 | 0.010690 |
| 6 5 2 7 | 1 12 1 1 | 29 52 | 3548 | -0.005197 |
| 6 5 2 7 | 6 12 1 1 | 34 52 | 3553 | 0.005756 |
| 6 5 2 7 | 7 12 1 1 | 35 52 | 3554 | -0.005197 |
| 7 5 3 7 | 6 4 1 1 | 41 44 | 3008 | -0.011821 |
| 7 5 3 7 | 7 6 1 1 | 42 46 | 3147 | -0.006917 |
| 7 5 3 7 | 1 10 1 1 | 36 50 | 3417 | 0.008997 |
| 7 5 3 7 | 6 10 1 1 | 41 50 | 3422 | -0.012964 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.016603 |
| 1 5 5 7 | 3 4 1 1 | 45 44 | 3012 | -0.010512 |
| 1 5 5 7 | 5 6 1 1 | 47 46 | 3152 | -0.006917 |
| 1 5 5 7 | 2 9 1 1 | 44 49 | 3356 | 0.005318 |
| 1 5 5 7 | 7 11 1 1 | 49 51 | 3499 | -0.004539 |
| 1 5 5 7 | 8 11 1 1 | 50 51 | 3500 | 0.005159 |
| 2 5 6 7 | 2 5 1 1 | 57 45 | 3093 | -0.012137 |
| 2 5 6 7 | 1 9 1 1 | 56 49 | 3368 | 0.005417 |
| 2 5 6 7 | 4 10 1 1 | 59 50 | 3440 | -0.010690 |
| 3 5 7 7 | 3 6 1 1 | 65 46 | 3170 | -0.005313 |
| 3 5 7 7 | 3 10 1 1 | 65 50 | 3446 | 0.012350 |
| 4 8 7 5 | 3 2 1 1 | 54 22 | 4914 | 0.006482 |
| 6 7 1 6 | 2 6 1 1 | 2 29 | 5240 | -0.004636 |
| 5 7 2 6 | 12 4 1 1 | 26 27 | 5156 | -0.009424 |
| 5 7 2 6 | 9 5 1 1 | 23 28 | 5207 | -0.004919 |
| 5 7 2 6 | 12 5 1 1 | 26 28 | 5210 | -0.009844 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | 5163 | -0.009429 |
| 6 6 1 7 | 1 6 1 1 | 1 36 | 5617 | 0.009844 |
| 8 6 3 7 | 3 6 1 1 | 31 36 | 5647 | 0.004636 |
| 4 6 7 7 | 1 5 1 1 | 52 35 | 5614 | 0.004919 |
| 7 5 1 5 | 6 9 1 1 | 6 49 | 8322 | 0.009765 |
| 7 5 1 5 | 7 9 1 1 | 7 49 | 8323 | -0.004606 |
| 7 5 1 5 | 1 9 2 1 | 8 49 | 8324 | -0.009844 |
| 7 5 1 5 | 3 9 2 1 | 10 49 | 8326 | -0.004887 |
| 7 5 1 5 | 2 10 1 1 | 2 50 | 8372 | 0.005340 |
| 7 5 1 5 | 7 11 1 1 | 7 51 | 8431 | 0.005152 |
| 7 5 1 5 | 7 11 2 1 | 14 51 | 8438 | 0.004666 |
| 5 5 3 5 | 2 9 1 1 | 19 49 | 8335 | -0.005678 |
| 5 5 3 5 | 4 9 1 1 | 21 49 | 8337 | -0.007388 |
| 5 5 3 5 | 9 9 1 1 | 26 49 | 8342 | -0.004622 |
| 5 5 3 5 | 11 9 1 1 | 28 49 | 8344 | -0.007529 |
| 3 5 5 5 | 1 1 1 1 | 32 41 | 7916 | -0.006482 |
| 3 5 5 5 | 3 9 1 1 | 34 49 | 8350 | -0.006395 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.009431 |
| 1 5 7 5 | 8 8 1 1 | 49 48 | 8311 | -0.004919 |
| 1 5 7 5 | 6 9 1 1 | 47 49 | 8363 | 0.010823 |
| 1 5 7 5 | 8 9 1 1 | 49 49 | 8365 | 0.008117 |
| 1 5 7 5 | 9 9 1 1 | 50 49 | 8366 | -0.004636 |
| 1 5 7 5 | 13 9 1 1 | 54 49 | 8370 | 0.009284 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.009428 |
| 7 6 1 6 | 4 1 2 1 | 11 55 | 8651 | -0.004920 |
| 7 6 1 6 | 2 2 2 1 | 9 56 | 8703 | -0.009285 |
| 7 6 1 6 | 4 2 2 1 | 11 56 | 8705 | -0.005340 |
| 7 6 1 6 | 5 2 2 1 | 12 56 | 8706 | -0.004636 |
| 7 6 1 6 | 4 7 2 1 | 11 61 | 8975 | -0.004666 |
| 8 6 2 6 | 2 2 1 1 | 16 56 | 8710 | -0.010824 |
| 5 6 3 6 | 5 1 1 1 | 22 55 | 8662 | -0.009765 |
| 5 6 3 6 | 6 1 1 1 | 23 55 | 8663 | 0.004606 |
| 5 6 3 6 | 7 1 1 1 | 24 55 | 8664 | -0.009844 |
| 5 6 3 6 | 9 1 1 1 | 26 55 | 8666 | 0.004887 |
| 5 6 3 6 | 1 2 1 1 | 18 56 | 8712 | -0.008117 |
| 5 6 3 6 | 1 7 1 1 | 18 61 | 8982 | -0.005152 |
| 3 6 5 6 | 4 1 1 1 | 35 55 | 8675 | 0.004622 |
| 3 6 5 6 | 6 1 1 1 | 37 55 | 8677 | 0.007529 |
| 1 6 7 6 | 1 1 1 1 | 42 55 | 8682 | 0.005677 |
| 1 6 7 6 | 3 1 1 1 | 44 55 | 8684 | 0.007388 |
| 1 6 7 6 | 9 1 1 1 | 50 55 | 8690 | 0.006395 |
| 6 4 3 3 | 3 3 1 1 | 16 30 | 10485 | 0.007853 |
| 3 4 6 3 | 1 3 1 1 | 24 30 | 10493 | -0.010312 |
| 2 4 7 3 | 5 3 1 1 | 35 30 | 10504 | 0.010312 |
| 8 6 1 5 | 1 1 1 1 | 1 31 | 10507 | 0.006695 |
| 7 6 2 5 | 5 1 1 1 | 11 31 | 10517 | -0.009324 |
| 4 6 5 5 | 2 1 1 1 | 22 31 | 10528 | 0.009324 |
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | 0.016590 |
| 4 6 5 5 | 3 5 1 1 | 23 35 | 10677 | -0.010513 |
| 3 6 6 5 | 6 4 1 1 | 29 34 | 10646 | -0.005319 |
| 2 6 7 5 | 6 5 1 1 | 36 35 | 10690 | -0.005829 |
| 8 5 1 6 | 1 3 1 1 | 1 40 | 10840 | 0.005756 |
| 8 5 1 6 | 2 3 1 1 | 2 40 | 10841 | 0.005197 |
| 8 5 1 6 | 3 11 2 1 | 6 48 | 11141 | 0.006856 |
| 7 5 2 6 | 3 1 1 1 | 9 38 | 10774 | -0.006855 |
| 7 5 2 6 | 7 3 1 1 | 13 40 | 10852 | -0.005197 |
| 7 5 2 6 | 4 13 1 1 | 10 50 | 11219 | -0.005313 |
| 4 5 5 6 | 1 1 1 1 | 21 38 | 10786 | 0.004539 |
| 4 5 5 6 | 3 12 1 1 | 23 49 | 11195 | -0.006917 |
| 4 5 5 6 | 1 13 1 1 | 21 50 | 11230 | 0.005313 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.016576 |
| 3 5 6 6 | 6 11 1 1 | 29 48 | 11164 | 0.004539 |
| 3 5 6 6 | 7 11 1 1 | 30 48 | 11165 | 0.005652 |
| 2 5 7 6 | 3 1 1 1 | 33 38 | 10798 | -0.005652 |
| 2 5 7 6 | 7 7 1 1 | 37 44 | 11024 | -0.005319 |
| 2 5 7 6 | 1 8 1 1 | 31 45 | 11055 | -0.010511 |
| 2 5 7 6 | 3 8 1 1 | 33 45 | 11057 | 0.005829 |
| 2 5 7 6 | 4 12 1 1 | 34 49 | 11206 | 0.006917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.004522
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3643675806 9.9149462284
2 0.4696215459 12.7790523183
3 1.2500266524 34.0149555104
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.238953454780727
@@ 7 2 -194.133699489463908
@@ 7 3 -193.353294382972820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3190 %
Double Excitation Contribution (+/-): 0.2135 % / 0.4676 %
||T1||/||T2|| : 12.0762
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 | | 0.966484 |
| 1 7 | 2 1 | 43 | | -0.231749 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022550 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.027399 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.029112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1331 %
Double Excitation Contribution (+/-): 0.2627 % / 0.6042 %
||T1||/||T2|| : 10.6936
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 | | 0.229699 |
| 1 7 | 2 1 | 43 | | 0.966759 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029800 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033832 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.036558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5748 %
Double Excitation Contribution (+/-): 0.1222 % / 0.3030 %
||T1||/||T2|| : 15.3036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 44 | | -0.682937 |
| 3 5 | 1 1 | 32 | | -0.244481 |
| 4 6 | 1 1 | 39 | | -0.682937 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 5 1 1 | 9 5 | (-) 285 | -0.003348 |
| 5 3 1 1 | 14 5 1 1 | 14 5 | (-) 290 | -0.003348 |
| 5 3 1 1 | 2 6 1 2 | 2 13 | (-) 830 | 0.002717 |
| 1 3 5 1 | 12 2 1 1 | 54 2 | (-) 123 | 0.002903 |
| 2 3 6 1 | 4 2 1 1 | 59 2 | (-) 128 | 0.002903 |
| 3 3 7 1 | 4 5 1 2 | 66 12 | (-) 825 | 0.002717 |
| 5 1 1 3 | 2 6 1 1 | 2 23 | (+) 1520 | -0.002622 |
| 5 1 1 3 | 2 6 1 1 | 2 23 | (-) 1520 | -0.003402 |
| 5 1 1 3 | 9 6 1 1 | 9 23 | (-) 1527 | -0.006617 |
| 5 1 1 3 | 14 6 1 1 | 14 23 | (-) 1532 | -0.005162 |
| 5 1 1 3 | 2 12 1 1 | 2 29 | (-) 1934 | 0.003181 |
| 6 1 2 3 | 4 6 1 1 | 32 23 | (+) 1550 | 0.002935 |
| 6 1 2 3 | 4 6 1 1 | 32 23 | (-) 1550 | 0.003189 |
| 6 1 2 3 | 7 11 1 1 | 35 28 | (+) 1898 | -0.002619 |
| 6 1 2 3 | 7 11 1 1 | 35 28 | (-) 1898 | -0.003394 |
| 6 1 2 3 | 4 12 1 1 | 32 29 | (-) 1964 | 0.002751 |
| 7 1 3 3 | 3 6 1 1 | 38 23 | (-) 1556 | 0.003236 |
| 7 1 3 3 | 7 11 1 1 | 42 28 | (+) 1905 | -0.004411 |
| 7 1 3 3 | 7 11 1 1 | 42 28 | (-) 1905 | -0.005165 |
| 1 1 5 3 | 5 11 1 1 | 47 28 | (-) 1910 | -0.006620 |
| 3 1 7 3 | 1 6 1 1 | 63 23 | (-) 1581 | 0.002725 |
| 3 1 7 3 | 3 11 1 1 | 65 28 | (+) 1928 | 0.002722 |
| 3 1 7 3 | 3 11 1 1 | 65 28 | (-) 1928 | 0.003229 |
| 5 7 1 5 | 6 4 1 1 | 6 34 | (-) 2283 | -0.003391 |
| 5 7 1 5 | 11 4 1 1 | 11 34 | (-) 2288 | -0.003391 |
| 5 7 1 5 | 3 6 1 1 | 3 36 | (+) 2418 | -0.003311 |
| 5 7 1 5 | 4 6 1 1 | 4 36 | (+) 2419 | 0.003859 |
| 5 7 1 5 | 4 6 1 1 | 4 36 | (-) 2419 | -0.004183 |
| 5 7 1 5 | 5 6 1 1 | 5 36 | (-) 2420 | 0.003860 |
| 6 7 2 5 | 1 4 1 1 | 29 34 | (-) 2306 | 0.003560 |
| 6 7 2 5 | 7 4 1 1 | 35 34 | (-) 2312 | 0.003560 |
| 6 7 2 5 | 7 6 1 1 | 35 36 | (+) 2450 | 0.002643 |
| 7 7 3 5 | 4 5 1 1 | 39 35 | (-) 2385 | 0.003591 |
| 1 7 5 5 | 3 5 1 1 | 45 35 | (-) 2391 | 0.004726 |
| 1 7 5 5 | 6 5 1 1 | 48 35 | (+) 2394 | 0.004499 |
| 1 7 5 5 | 7 5 1 1 | 49 35 | (+) 2395 | -0.002949 |
| 2 7 6 5 | 6 5 1 1 | 61 35 | (-) 2407 | 0.003109 |
| 3 7 7 5 | 6 3 1 1 | 68 33 | (-) 2276 | -0.002950 |
| 3 7 7 5 | 6 5 1 1 | 68 35 | (-) 2414 | 0.004177 |
| 5 5 1 7 | 11 4 1 1 | 11 44 | (-) 2978 | -0.003346 |
| 5 5 1 7 | 3 5 1 1 | 3 45 | (-) 3039 | -0.004792 |
| 5 5 1 7 | 8 5 1 1 | 8 45 | (+) 3044 | -0.004729 |
| 5 5 1 7 | 8 5 1 1 | 8 45 | (-) 3044 | -0.004302 |
| 5 5 1 7 | 12 5 2 1 | 26 45 | (-) 3062 | 0.004651 |
| 5 5 1 7 | 11 6 1 1 | 11 46 | (-) 3116 | -0.002928 |
| 5 5 1 7 | 2 6 2 1 | 16 46 | (+) 3121 | -0.003266 |
| 5 5 1 7 | 2 7 1 1 | 2 47 | (+) 3176 | 0.004025 |
| 5 5 1 7 | 5 10 1 1 | 5 50 | (-) 3386 | 0.004502 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.009671 |
| 5 5 1 7 | 11 10 1 1 | 11 50 | (-) 3392 | 0.003376 |
| 5 5 1 7 | 11 12 1 1 | 11 52 | (-) 3530 | 0.003339 |
| 6 5 2 7 | 4 5 1 1 | 32 45 | (+) 3068 | 0.004946 |
| 6 5 2 7 | 4 5 1 1 | 32 45 | (-) 3068 | 0.005094 |
| 6 5 2 7 | 1 10 1 1 | 29 50 | (+) 3410 | -0.003251 |
| 6 5 2 7 | 1 10 1 1 | 29 50 | (-) 3410 | -0.004815 |
| 7 5 3 7 | 1 10 1 1 | 36 50 | (-) 3417 | -0.004242 |
| 7 5 3 7 | 6 10 1 1 | 41 50 | (+) 3422 | -0.004235 |
| 7 5 3 7 | 6 10 1 1 | 41 50 | (-) 3422 | -0.004732 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.008335 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.006016 |
| 1 5 5 7 | 3 4 1 1 | 45 44 | (+) 3012 | 0.004645 |
| 1 5 5 7 | 3 4 1 1 | 45 44 | (-) 3012 | -0.005157 |
| 1 5 5 7 | 5 6 1 1 | 47 46 | (+) 3152 | 0.002611 |
| 1 5 5 7 | 5 6 1 1 | 47 46 | (-) 3152 | -0.003340 |
| 1 5 5 7 | 8 11 1 1 | 50 51 | (-) 3500 | -0.002871 |
| 2 5 6 7 | 7 5 1 1 | 62 45 | (+) 3098 | 0.004197 |
| 2 5 6 7 | 4 10 1 1 | 59 50 | (-) 3440 | 0.005151 |
| 3 5 7 7 | 3 4 1 1 | 65 44 | (-) 3032 | -0.004813 |
| 3 5 7 7 | 3 10 1 1 | 65 50 | (-) 3446 | 0.004708 |
| 6 3 1 2 | 5 7 2 1 | 12 13 | (+) 4386 | -0.002727 |
| 4 8 7 5 | 3 2 1 1 | 54 22 | (-) 4914 | -0.003158 |
| 5 7 2 6 | 12 5 1 1 | 26 28 | (-) 5210 | 0.004743 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | (-) 5163 | -0.004436 |
| 4 7 7 6 | 2 5 1 1 | 53 28 | (+) 5237 | 0.003066 |
| 4 7 7 6 | 2 5 1 1 | 53 28 | (-) 5237 | 0.002840 |
| 6 6 1 7 | 5 6 1 1 | 5 36 | (+) 5621 | 0.004730 |
| 6 6 1 7 | 6 6 1 1 | 6 36 | (+) 5622 | -0.004199 |
| 5 6 2 7 | 7 6 1 1 | 21 36 | (-) 5637 | 0.002879 |
| 5 2 3 2 | 1 1 1 1 | 18 27 | (+) 7146 | -0.002930 |
| 8 3 2 3 | 2 7 1 1 | 16 40 | (-) 7846 | 0.005218 |
| 1 3 7 3 | 2 7 1 1 | 43 40 | (-) 7873 | 0.003116 |
| 1 3 7 3 | 3 7 1 1 | 44 40 | (-) 7874 | -0.002884 |
| 7 5 1 5 | 3 1 1 1 | 3 41 | (+) 7887 | -0.005453 |
| 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.007539 |
| 7 5 1 5 | 3 1 2 1 | 10 41 | (+) 7894 | -0.004767 |
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.008095 |
| 7 5 1 5 | 6 9 1 1 | 6 49 | (+) 8322 | -0.002931 |
| 7 5 1 5 | 6 9 1 1 | 6 49 | (-) 8322 | 0.004588 |
| 7 5 1 5 | 1 9 2 1 | 8 49 | (-) 8324 | -0.004743 |
| 5 5 3 5 | 2 9 1 1 | 19 49 | (-) 8335 | -0.002684 |
| 5 5 3 5 | 3 9 1 1 | 20 49 | (+) 8336 | 0.004234 |
| 5 5 3 5 | 4 9 1 1 | 21 49 | (-) 8337 | -0.003531 |
| 5 5 3 5 | 9 9 1 1 | 26 49 | (-) 8342 | -0.003400 |
| 5 5 3 5 | 11 9 1 1 | 28 49 | (-) 8344 | -0.003676 |
| 5 5 3 5 | 12 9 1 1 | 29 49 | (+) 8345 | -0.002611 |
| 3 5 5 5 | 1 1 1 1 | 32 41 | (-) 7916 | -0.003158 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.005448 |
| 1 5 7 5 | 6 9 1 1 | 47 49 | (-) 8363 | 0.008081 |
| 1 5 7 5 | 13 9 1 1 | 54 49 | (+) 8370 | -0.003066 |
| 1 5 7 5 | 13 9 1 1 | 54 49 | (-) 8370 | 0.004516 |
| 7 6 1 6 | 2 2 2 1 | 9 56 | (-) 8703 | 0.004477 |
| 8 6 2 6 | 2 2 1 1 | 16 56 | (-) 8710 | 0.008120 |
| 5 6 3 6 | 5 1 1 1 | 22 55 | (+) 8662 | -0.002931 |
| 5 6 3 6 | 5 1 1 1 | 22 55 | (-) 8662 | 0.004588 |
| 3 6 5 6 | 6 1 1 1 | 37 55 | (-) 8677 | -0.003623 |
| 1 6 7 6 | 1 1 1 1 | 42 55 | (-) 8682 | -0.003852 |
| 1 6 7 6 | 3 1 1 1 | 44 55 | (-) 8684 | -0.003584 |
| 6 1 3 2 | 3 6 1 1 | 16 20 | (+) 10115 | 0.004411 |
| 6 4 3 3 | 3 3 1 1 | 16 30 | (-) 10485 | 0.003591 |
| 4 4 5 3 | 2 3 1 1 | 22 30 | (+) 10491 | 0.004499 |
| 4 4 5 3 | 3 3 1 1 | 23 30 | (+) 10492 | -0.002949 |
| 3 4 6 3 | 1 3 1 1 | 24 30 | (+) 10493 | 0.005411 |
| 3 4 6 3 | 1 3 1 1 | 24 30 | (-) 10493 | -0.004726 |
| 3 4 6 3 | 2 3 1 1 | 25 30 | (+) 10494 | -0.002643 |
| 8 6 1 5 | 1 1 1 1 | 1 31 | (-) 10507 | 0.003109 |
| 7 6 2 5 | 3 1 1 1 | 9 31 | (+) 10515 | -0.003311 |
| 7 6 2 5 | 4 1 1 1 | 10 31 | (+) 10516 | 0.003859 |
| 7 6 2 5 | 4 1 1 1 | 10 31 | (-) 10516 | -0.004183 |
| 7 6 2 5 | 5 1 1 1 | 11 31 | (-) 10517 | -0.004177 |
| 6 6 3 5 | 3 7 1 1 | 16 37 | (+) 10744 | -0.004946 |
| 4 6 5 5 | 2 1 1 1 | 22 31 | (-) 10528 | 0.003860 |
| 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.010807 |
| 3 6 6 5 | 7 4 1 1 | 30 34 | (+) 10647 | 0.003321 |
| 8 5 1 6 | 3 11 2 1 | 6 48 | (-) 11141 | -0.002964 |
| 7 5 2 6 | 3 1 1 1 | 9 38 | (-) 10774 | -0.002927 |
| 7 5 2 6 | 7 3 1 1 | 13 40 | (+) 10852 | 0.004025 |
| 3 5 6 6 | 3 2 1 1 | 26 39 | (-) 10828 | -0.003340 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.007152 |
| 3 5 6 6 | 7 11 1 1 | 30 48 | (-) 11165 | -0.002638 |
| 2 5 7 6 | 7 7 1 1 | 37 44 | (-) 11024 | 0.002788 |
| 2 5 7 6 | 1 8 1 1 | 31 45 | (-) 11055 | 0.005313 |
| 2 5 7 6 | 3 8 1 1 | 33 45 | (-) 11057 | -0.002982 |
| 2 5 7 6 | 4 12 1 1 | 34 49 | (-) 11206 | -0.003339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199574
Printed all double excitations greater than 0.002608
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3294980998 8.9660993896
2 0.3346366451 9.1059263205
3 1.5244301925 41.4818556707
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.273822935565988
@@ 8 2 -194.268684390249405
@@ 8 3 -193.078890842799950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8147 %
Double Excitation Contribution : 2.1853 %
||T1||/||T2|| : 6.6903
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 | | 0.698834 |
| 3 6 | 1 1 | 24 | | 0.698848 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.050032 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047025 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047025 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.050031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9159 %
Double Excitation Contribution : 2.0841 %
||T1||/||T2|| : 6.8544
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 | | 0.699152 |
| 3 6 | 1 1 | 24 | | -0.699141 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.050154 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043698 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043699 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.050155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
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 | | 0.003561 |
| 2 7 | 2 1 | 32 | | -0.006366 |
| 2 7 | 3 1 | 33 | | 0.003706 |
| 3 6 | 1 1 | 24 | | 0.008152 |
| 3 6 | 2 1 | 25 | | -0.004074 |
| 3 6 | 3 1 | 26 | | 0.006033 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.999900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002746
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3133836057 8.5276017003
2 0.3364186662 9.1544175823
3 1.5244467922 41.4823073689
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.289937429627258
@@ 8 2 -194.266902369114064
@@ 8 3 -193.078874243194917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.1852 % / 0.4714 %
||T1||/||T2|| : 12.3002
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 | | 0.703980 |
| 3 6 | 1 1 | 24 | | 0.703980 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023170 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021661 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021661 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2840 %
Double Excitation Contribution (+/-): 0.1966 % / 0.5193 %
||T1||/||T2|| : 11.7758
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 | | -0.704030 |
| 3 6 | 1 1 | 24 | | 0.704030 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023554 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023760 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023760 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 99.9971 % / 0.0001 %
||T1||/||T2|| : 0.0054
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 | | -0.003067 |
| 2 7 | 2 1 | 32 | | -0.001520 |
| 2 7 | 3 1 | 33 | | -0.001543 |
| 3 6 | 1 1 | 24 | | 0.003067 |
| 3 6 | 2 1 | 25 | | 0.001520 |
| 3 6 | 3 1 | 26 | | 0.001543 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.999985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001074
Printed all double excitations greater than 0.199997
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 : -194.6033210353469372
Iter. 1: Coupled cluster CCSD energy : -194.5976322515110724
Iter. 2: Coupled cluster CCSD energy : -194.6023754878009129
Iter. 3: Coupled cluster CCSD energy : -194.6027133995794713
Iter. 4: Coupled cluster CCSD energy : -194.6026440349444044
Iter. 5: Coupled cluster CCSD energy : -194.6026433144594421
Iter. 6: Coupled cluster CCSD energy : -194.6026415175963962
Iter. 7: Coupled cluster CCSD energy : -194.6026410185985185
Iter. 8: Coupled cluster CCSD energy : -194.6026409079351822
Iter. 9: Coupled cluster CCSD energy : -194.6026409094155838
CCSD energy converged to within 0.10D-07 is -194.602640909416
Final 2-norm of the CC vector function: 4.41294268D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6033210353
Total CCSD energy: -194.6026409094
+--------------------------------------------+
! 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 0.7707628790 20.9735248351
2 0.8711007602 23.7038574714
3 0.9078492270 24.7038341214
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.831878030420910
@@ 1 2 -193.731540149216585
@@ 1 3 -193.694791682386580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7348 %
Double Excitation Contribution : 3.2652 %
||T1||/||T2|| : 5.4429
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 | | 0.694737 |
| 7 7 | 1 1 | 62 | | -0.694737 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043617 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043617 |
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.087637 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.087637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1522 %
Double Excitation Contribution : 95.8478 %
||T1||/||T2|| : 0.2081
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 | | -0.140566 |
| 7 7 | 1 1 | 62 | | -0.140566 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.415726 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.415726 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.709262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.040754
Printed all double excitations greater than 0.195804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7680 %
Double Excitation Contribution : 97.2320 %
||T1||/||T2|| : 0.1687
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 | | 0.117488 |
| 7 7 | 1 1 | 62 | | -0.117488 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.478435 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.478435 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.344308 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.267485 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.344308 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.267485 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.220528 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.220528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.033274
Printed all double excitations greater than 0.197213
--------------------------
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 0.7051207738 19.1873122901
2 0.7395650793 20.1245895201
3 0.8959883482 24.3810831908
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.897520135621107
@@ 1 2 -193.863075830153292
@@ 1 3 -193.706652561203668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4698 %
Double Excitation Contribution (+/-): 0.3285 % / 0.2017 %
||T1||/||T2|| : 13.6968
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 | | 0.699077 |
| 7 7 | 1 1 | 62 | | 0.699077 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028491 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.034629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1861 %
Double Excitation Contribution (+/-): 0.1224 % / 0.6915 %
||T1||/||T2|| : 11.0390
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 | | 0.702807 |
| 7 7 | 1 1 | 62 | | -0.702807 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.034141 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.051171 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | 0.020468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2918 %
Double Excitation Contribution (+/-): 0.0048 % / 99.7034 %
||T1||/||T2|| : 0.0541
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 | | 0.037122 |
| 7 7 | 1 1 | 62 | | -0.037122 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.986163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.010804
Printed all double excitations greater than 0.199708
*******************************************************************************
--------------------------
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 0.3385435260 9.2122379590
2 0.9427934581 25.6547150181
3 1.0400970257 28.3024797824
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.264097383370256
@@ 2 2 -193.659847451348554
@@ 2 3 -193.562543883699448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution : 3.1635 %
||T1||/||T2|| : 5.5327
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 | | 0.982201 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043142 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.098545 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.073951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0087 %
Double Excitation Contribution : 99.9913 %
||T1||/||T2|| : 0.0093
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 | | 0.002858 |
| 2 1 | 1 2 | 8 | | -0.007946 |
| 5 6 | 3 1 | 40 | | -0.002798 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.334703 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.378332 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.205696 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.776963 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.254317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6737 %
Double Excitation Contribution : 98.3263 %
||T1||/||T2|| : 0.1305
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 | | 0.026064 |
| 5 6 | 2 1 | 39 | | 0.123870 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.707658 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.408453 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.256765 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.308754 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.299012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.025874
Printed all double excitations greater than 0.198319
*******************************************************************************
--------------------------
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 0.3194969707 8.6939548243
2 0.8884594627 24.1762117946
3 0.9194944003 25.0207154067
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.283143938692717
@@ 2 2 -193.714181446710313
@@ 2 3 -193.683146509070667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0905 %
Double Excitation Contribution (+/-): 0.2349 % / 0.6746 %
||T1||/||T2|| : 10.4380
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 | | 0.991550 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.042863 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.029471 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0135 %
Double Excitation Contribution (+/-): 43.5240 % / 56.4625 %
||T1||/||T2|| : 0.0116
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 | | 0.008467 |
| 1 2 | 2 1 | 16 | | -0.002895 |
| 2 1 | 1 2 | 8 | | 0.006759 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.537009 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.612629 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.229551 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.228424 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.384775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.002325
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0006 %
Double Excitation Contribution (+/-): 0.0198 % / 99.9796 %
||T1||/||T2|| : 0.0024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.000522 |
| 4 3 | 1 1 | 28 | | 0.000523 |
| 5 6 | 4 1 | 41 | | 0.001523 |
| 8 7 | 1 1 | 52 | | 0.001522 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.468674 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.468673 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.468674 |
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.468674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.000477
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
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 0.3385435259 9.2122379556
2 0.9427934582 25.6547150206
3 1.0400970255 28.3024797776
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.264097383495454
@@ 3 2 -193.659847451257292
@@ 3 3 -193.562543883875634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution : 3.1635 %
||T1||/||T2|| : 5.5327
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 | | 0.982201 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043142 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.073951 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.098545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0087 %
Double Excitation Contribution : 99.9913 %
||T1||/||T2|| : 0.0093
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 | | 0.002858 |
| 3 1 | 1 2 | 8 | | -0.007946 |
| 5 7 | 3 1 | 43 | | -0.002798 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.378311 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.334682 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.205701 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.776984 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.254312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6737 %
Double Excitation Contribution : 98.3263 %
||T1||/||T2|| : 0.1305
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 | | 0.026064 |
| 5 7 | 2 1 | 42 | | 0.123870 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.408443 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.707668 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.256768 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.308744 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.299009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.025874
Printed all double excitations greater than 0.198319
*******************************************************************************
--------------------------
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 0.3194970236 8.6939562619
2 0.8884594698 24.1762119874
3 0.9380762916 25.5263543884
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.283143885858891
@@ 3 2 -193.714181439626969
@@ 3 3 -193.664564617837812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0905 %
Double Excitation Contribution (+/-): 0.2349 % / 0.6746 %
||T1||/||T2|| : 10.4380
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 | | 0.991550 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038082 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.042863 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0135 %
Double Excitation Contribution (+/-): 43.5240 % / 56.4625 %
||T1||/||T2|| : 0.0116
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 | | 0.008469 |
| 1 3 | 2 1 | 19 | | -0.002894 |
| 3 1 | 1 2 | 8 | | 0.006760 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.229688 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.536871 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.612629 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.384912 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.228423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.002325
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5156 %
Double Excitation Contribution (+/-): 54.7816 % / 44.7029 %
||T1||/||T2|| : 0.0720
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 | | 0.017138 |
| 5 7 | 1 1 | 41 | | -0.025440 |
| 5 7 | 2 1 | 42 | | -0.062849 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.512502 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.683119 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.321956 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.268970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.014360
Printed all double excitations greater than 0.199484
*******************************************************************************
--------------------------
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 0.7652908625 20.8246236912
2 0.7707628950 20.9735252705
3 0.9078489616 24.7038268996
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.837350046940315
@@ 4 2 -193.831878014420369
@@ 4 3 -193.694791947784637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5784 %
Double Excitation Contribution : 3.4216 %
||T1||/||T2|| : 5.3128
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 | | -0.693929 |
| 7 6 | 1 1 | 24 | | 0.693929 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.039529 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.039529 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039529 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.039529 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.063781 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.063781 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.063781 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7744 %
Double Excitation Contribution : 5.2256 %
||T1||/||T2|| : 4.2587
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 | | 0.687661 |
| 7 6 | 1 1 | 24 | | 0.687661 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049525 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.049525 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.073786 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.099703 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.099703 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.073786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5343 %
Double Excitation Contribution : 98.4657 %
||T1||/||T2|| : 0.1248
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 | | 0.087472 |
| 7 6 | 1 1 | 24 | | 0.087472 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.512693 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | 7686 | -0.199154 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | 7739 | -0.199154 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.520403 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.520403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.024774
Printed all double excitations greater than 0.198460
*******************************************************************************
--------------------------
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 0.7395650875 20.1245897449
2 0.7637306351 20.7821677436
3 0.8721053558 23.7311939071
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.863075821892352
@@ 4 2 -193.838910274353339
@@ 4 3 -193.730535553658598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1860 %
Double Excitation Contribution (+/-): 0.1224 % / 0.6916 %
||T1||/||T2|| : 11.0389
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 | | 0.702807 |
| 7 6 | 1 1 | 24 | | 0.702807 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020371 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020371 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.035819 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.035819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6896 %
Double Excitation Contribution (+/-): 0.1252 % / 1.1852 %
||T1||/||T2|| : 8.6782
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 | | 0.701517 |
| 7 6 | 1 1 | 24 | | -0.701517 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025803 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025803 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.054941 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.054941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7259 %
Double Excitation Contribution (+/-): 0.1346 % / 95.1395 %
||T1||/||T2|| : 0.2227
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 | | 0.153485 |
| 7 6 | 1 1 | 24 | | -0.153485 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.536626 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.204919 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.204919 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.516862 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.516862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.043478
Printed all double excitations greater than 0.195217
*******************************************************************************
--------------------------
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 0.3292319832 8.9588579885
2 0.3647609411 9.9256501121
3 1.0423929299 28.3649545143
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.273408926237181
@@ 5 2 -194.237879968349489
@@ 5 3 -193.560247979477936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4286 %
Double Excitation Contribution : 2.5714 %
||T1||/||T2|| : 6.1554
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 | | 0.697430 |
| 3 7 | 1 1 | 63 | | -0.697430 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033245 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.073420 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033244 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.073420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1920 %
Double Excitation Contribution : 2.8080 %
||T1||/||T2|| : 5.8833
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 | | 0.696120 |
| 3 7 | 1 1 | 63 | | 0.696120 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.048833 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.072131 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.048833 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3060 %
Double Excitation Contribution : 99.6940 %
||T1||/||T2|| : 0.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 43 | | 0.047265 |
| 1 5 | 2 1 | 44 | | -0.012577 |
| 5 1 | 1 2 | 15 | | 0.023951 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.579206 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.365441 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.579235 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.365460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.011063
Printed all double excitations greater than 0.199694
*******************************************************************************
--------------------------
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 0.2857404608 7.7753934644
2 0.3136030104 8.5335720041
3 0.9823707661 26.7316683537
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.316900448568617
@@ 5 2 -194.289037899062606
@@ 5 3 -193.620270143288593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.1800 % / 0.4151 %
||T1||/||T2|| : 12.9237
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 | | 0.702556 |
| 3 7 | 1 1 | 63 | | 0.702559 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020030 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016994 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022867 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016995 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022865 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1404 % / 0.5265 %
||T1||/||T2|| : 12.2041
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 | | 0.703902 |
| 3 7 | 1 1 | 63 | | -0.703899 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026243 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022957 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026242 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0028 %
Double Excitation Contribution (+/-): 0.0619 % / 99.9353 %
||T1||/||T2|| : 0.0053
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 | | 0.003558 |
| 3 7 | 1 1 | 63 | | -0.003559 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.685534 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.685535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.001060
Printed all double excitations greater than 0.199997
*******************************************************************************
--------------------------
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 0.3913315757 10.6486738602
2 0.4789303655 13.0323581859
3 0.9381174619 25.5274746907
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.211309333701792
@@ 6 2 -194.123710543899591
@@ 6 3 -193.664523447483759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4542 %
Double Excitation Contribution : 2.5458 %
||T1||/||T2|| : 6.1871
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 | | 0.939538 |
| 1 6 | 2 1 | 40 | | -0.298554 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.032185 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.074457 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.052004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8159 %
Double Excitation Contribution : 3.1841 %
||T1||/||T2|| : 5.5142
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 | | 0.293065 |
| 1 6 | 2 1 | 40 | | 0.937574 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044617 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052887 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.087918 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.064403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1536 %
Double Excitation Contribution : 99.8464 %
||T1||/||T2|| : 0.0392
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 | | 0.029188 |
| 1 6 | 2 1 | 40 | | 0.014840 |
| 2 5 | 1 1 | 32 | | 0.018716 |
| 5 2 | 1 1 | 15 | | -0.008258 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.707171 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.647413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.007839
Printed all double excitations greater than 0.199846
*******************************************************************************
--------------------------
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 0.3645691081 9.9204300719
2 0.4708569336 12.8126689287
3 0.9150380486 24.8994519082
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.238071801304699
@@ 6 2 -194.131783975795457
@@ 6 3 -193.687602860777730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2979 %
Double Excitation Contribution (+/-): 0.1769 % / 0.5253 %
||T1||/||T2|| : 11.8920
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 | | 0.966331 |
| 1 6 | 2 1 | 40 | | -0.231521 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.033112 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.020010 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.027745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1016 %
Double Excitation Contribution (+/-): 0.2193 % / 0.6792 %
||T1||/||T2|| : 10.5027
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 | | 0.228677 |
| 1 6 | 2 1 | 40 | | 0.966668 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023276 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.020059 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.038654 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.025033 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033606 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.019283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1399 %
Double Excitation Contribution (+/-): 11.9800 % / 87.8800 %
||T1||/||T2|| : 0.0374
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 | | 0.024844 |
| 2 5 | 1 1 | 32 | | 0.023922 |
| 5 2 | 1 1 | 15 | | 0.010520 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.499782 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.338405 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.740914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.007481
Printed all double excitations greater than 0.199860
*******************************************************************************
--------------------------
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 0.3913316264 10.6486752386
2 0.4789303387 13.0323574549
3 0.9381172379 25.5274685936
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.211309283047257
@@ 7 2 -194.123710570763194
@@ 7 3 -193.664523671546533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4542 %
Double Excitation Contribution : 2.5458 %
||T1||/||T2|| : 6.1871
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 | | 0.939538 |
| 1 7 | 2 1 | 43 | | -0.298554 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.032185 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.052004 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.074457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197438
Printed all double excitations greater than 0.031911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8159 %
Double Excitation Contribution : 3.1841 %
||T1||/||T2|| : 5.5142
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 | | 0.293066 |
| 1 7 | 2 1 | 43 | | 0.937574 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052887 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044617 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.064405 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.087917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1536 %
Double Excitation Contribution : 99.8464 %
||T1||/||T2|| : 0.0392
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 | | 0.029188 |
| 1 7 | 2 1 | 43 | | 0.014839 |
| 3 5 | 1 1 | 32 | | 0.018720 |
| 5 3 | 1 1 | 18 | | -0.008261 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.707168 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.647417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.007839
Printed all double excitations greater than 0.199846
*******************************************************************************
--------------------------
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 0.3645691090 9.9204300964
2 0.4708569341 12.8126689423
3 0.9150380498 24.8994519397
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.238071800403048
@@ 7 2 -194.131783975293899
@@ 7 3 -193.687602859619460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2979 %
Double Excitation Contribution (+/-): 0.1769 % / 0.5253 %
||T1||/||T2|| : 11.8920
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 | | 0.966331 |
| 1 7 | 2 1 | 43 | | -0.231521 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.020010 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.027745 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.033112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1016 %
Double Excitation Contribution (+/-): 0.2193 % / 0.6792 %
||T1||/||T2|| : 10.5027
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 | | 0.228677 |
| 1 7 | 2 1 | 43 | | 0.966668 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.020059 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.019283 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023276 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.025033 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033606 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.038654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1399 %
Double Excitation Contribution (+/-): 11.9800 % / 87.8801 %
||T1||/||T2|| : 0.0374
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 | | 0.024844 |
| 3 5 | 1 1 | 32 | | 0.023923 |
| 5 3 | 1 1 | 18 | | 0.010520 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.499829 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.338405 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.740867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.007481
Printed all double excitations greater than 0.199860
*******************************************************************************
--------------------------
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 0.3292320080 8.9588586632
2 0.3344530353 9.1009300451
3 1.0092398161 27.4628123962
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.273408901440490
@@ 8 2 -194.268187874066115
@@ 8 3 -193.593401093305204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4286 %
Double Excitation Contribution : 2.5714 %
||T1||/||T2|| : 6.1554
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 | | 0.697460 |
| 3 6 | 1 1 | 24 | | 0.697400 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057898 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.048761 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.048767 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6011 %
Double Excitation Contribution : 2.3989 %
||T1||/||T2|| : 6.3785
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 | | 0.697986 |
| 3 6 | 1 1 | 24 | | -0.697981 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.057957 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044886 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044885 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0083 %
Double Excitation Contribution : 99.9917 %
||T1||/||T2|| : 0.0091
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 | | -0.006166 |
| 3 6 | 1 1 | 24 | | 0.006167 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.681783 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.681779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
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 0.3136028502 8.5335676462
2 0.3366917178 9.1618476941
3 0.9698861066 26.3919434858
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.289038059212686
@@ 8 2 -194.265949191588419
@@ 8 3 -193.632754802843351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1404 % / 0.5266 %
||T1||/||T2|| : 12.2041
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 | | 0.703901 |
| 3 6 | 1 1 | 24 | | 0.703901 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025985 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023216 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023216 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2681 %
Double Excitation Contribution (+/-): 0.1515 % / 0.5804 %
||T1||/||T2|| : 11.6461
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 | | -0.703937 |
| 3 6 | 1 1 | 24 | | 0.703937 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025887 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024916 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.024916 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution (+/-): 45.9883 % / 53.9837 %
||T1||/||T2|| : 0.0168
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 | | -0.009908 |
| 2 7 | 2 1 | 32 | | 0.003862 |
| 2 7 | 3 1 | 33 | | -0.004492 |
| 3 6 | 1 1 | 24 | | 0.009908 |
| 3 6 | 2 1 | 25 | | -0.003862 |
| 3 6 | 3 1 | 26 | | 0.004492 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.664741 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.432376 |
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.262087 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.432376 |
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.262087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.003350
Printed all double excitations greater than 0.199972
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 : -194.6026409094155838
Iter. 1: Coupled cluster CC3 energy : -194.6119038864566448
Iter. 2: Coupled cluster CC3 energy : -194.6116883293950934
Iter. 3: Coupled cluster CC3 energy : -194.6118626810167598
Iter. 4: Coupled cluster CC3 energy : -194.6118899434743241
Iter. 5: Coupled cluster CC3 energy : -194.6118776114863920
Iter. 6: Coupled cluster CC3 energy : -194.6118786534563867
Iter. 7: Coupled cluster CC3 energy : -194.6118787134977026
Iter. 8: Coupled cluster CC3 energy : -194.6118786583468250
Iter. 9: Coupled cluster CC3 energy : -194.6118786679782602
CC3 energy converged to within 0.10D-07 is -194.611878667978
Final 2-norm of the CC vector function: 2.36333967D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6026409094
Total CC3 energy: -194.6118786680
+--------------------------------------------+
! 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= 0.907849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6863767500 18.6772614564
2 0.7139900878 19.4286586017
3 0.7679351041 20.8965771668
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.925501918001856
@@ 1 2 -193.897888580159787
@@ 1 3 -193.843943563847034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1053 %
Double Excitation Contribution : 99.8947 %
||T1||/||T2|| : 0.0325
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 | | -0.022184 |
| 7 7 | 1 1 | 62 | | -0.022184 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.362982 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.362982 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.817684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.006489
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0611 %
Double Excitation Contribution : 83.9389 %
||T1||/||T2|| : 0.4374
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 | | -0.282890 |
| 7 7 | 1 1 | 62 | | 0.282890 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.465332 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.465332 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.297474 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.238503 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.297474 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.238503 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.211875 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.211875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.080153
Printed all double excitations greater than 0.183236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6674 %
Double Excitation Contribution : 97.3326 %
||T1||/||T2|| : 0.1655
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 | | 0.033371 |
| 6 6 | 1 1 | 55 | | -0.111578 |
| 7 7 | 1 1 | 62 | | -0.111578 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.374239 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.431737 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.374239 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.319899 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.240049 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.319899 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.240049 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.251571 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.251571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.032664
Printed all double excitations greater than 0.197315
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693610 18.874082
2 0.720117 19.595385
3 0.774792 21.083156
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693287 18.865311
2 0.719835 19.587713
3 0.774723 21.081288
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -193.837155563630603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1239 %
Double Excitation Contribution : 99.8761 %
||T1||/||T2|| : 0.0352
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 | | -0.024120 |
| 7 7 | 1 1 | 62 | | -0.024121 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.366934 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.366934 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.813252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.007040
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8764 %
Double Excitation Contribution : 81.1236 %
||T1||/||T2|| : 0.4824
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 | | -0.306706 |
| 7 7 | 1 1 | 62 | | 0.306706 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.459687 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.459687 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.289963 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.234521 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.289963 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.234521 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.205881 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.205881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.086894
Printed all double excitations greater than 0.180137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6799 %
Double Excitation Contribution : 15.3201 %
||T1||/||T2|| : 2.3510
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 | | 0.650036 |
| 7 7 | 1 1 | 62 | | -0.650036 |
+-----------------------------------------------------------------------------+
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.184428 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.094873 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.184429 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.094874 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.155085 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.155085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.184043
Printed all double excitations greater than 0.078282
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695932 18.937265
2 0.722057 19.648182
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695833 18.934587
2 0.721980 19.646067
Converged root to diff. 0.000078 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -193.889898956660176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1305 %
Double Excitation Contribution : 99.8695 %
||T1||/||T2|| : 0.0361
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 | | -0.024767 |
| 7 7 | 1 1 | 62 | | -0.024767 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.368142 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.368142 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.811830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.007224
Printed all double excitations greater than 0.199869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1459 %
Double Excitation Contribution : 79.8541 %
||T1||/||T2|| : 0.5023
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 | | -0.316862 |
| 7 7 | 1 1 | 62 | | 0.316862 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.457035 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.457035 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.286579 |
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.232622 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.286579 |
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.232622 |
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.203323 |
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.203323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.089768
Printed all double excitations greater than 0.178722
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697058 18.967921
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697005 18.966469
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -193.914873735100883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1338 %
Double Excitation Contribution : 99.8662 %
||T1||/||T2|| : 0.0366
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 | | -0.025092 |
| 7 7 | 1 1 | 62 | | -0.025092 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.368743 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.368743 |
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.811135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.007317
Printed all double excitations greater than 0.199866
--------------------------
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= 0.895988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6920497524 18.8316317045
2 0.7033196461 19.1383011124
3 0.7210648654 19.6211730918
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.919828915594422
@@ 1 2 -193.908559021879512
@@ 1 3 -193.890813802612229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1495 %
Double Excitation Contribution (+/-): 23.6509 % / 0.1996 %
||T1||/||T2|| : 1.7868
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 | | 0.611731 |
| 7 7 | 1 1 | 62 | | 0.611731 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.483018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.174527
Printed all double excitations greater than 0.097674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0644 %
Double Excitation Contribution (+/-): 0.0273 % / 86.9082 %
||T1||/||T2|| : 0.3877
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 | | -0.255210 |
| 7 7 | 1 1 | 62 | | 0.255210 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.917054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.072289
Printed all double excitations greater than 0.186479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6281 %
Double Excitation Contribution (+/-): 18.1568 % / 0.2151 %
||T1||/||T2|| : 2.1079
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 | | 0.633460 |
| 7 7 | 1 1 | 62 | | 0.633460 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.420643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.180697
Printed all double excitations greater than 0.085725
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696811 18.961201
2 0.711748 19.367646
3 0.726633 19.772703
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696698 18.958109
2 0.711499 19.360872
3 0.726440 19.767447
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.726440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696702 18.958218
2 0.711506 19.361074
3 0.726447 19.767629
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -193.885431657118858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3154 %
Double Excitation Contribution (+/-): 13.4774 % / 0.2072 %
||T1||/||T2|| : 2.5115
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 | | 0.651298 |
| 7 7 | 1 1 | 62 | | 0.651298 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.363409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.185812
Printed all double excitations greater than 0.073985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6726 %
Double Excitation Contribution (+/-): 0.0390 % / 79.2883 %
||T1||/||T2|| : 0.5105
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 | | -0.320998 |
| 7 7 | 1 1 | 62 | | 0.320998 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.872935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.090934
Printed all double excitations greater than 0.178132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6843 %
Double Excitation Contribution (+/-): 31.1072 % / 0.2085 %
||T1||/||T2|| : 1.4810
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 | | 0.581081 |
| 7 7 | 1 1 | 62 | | 0.581081 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.552531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.165752
Printed all double excitations greater than 0.111921
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= 0.711506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697005 18.966468
2 0.712171 19.379165
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= 0.712171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697000 18.966346
2 0.712146 19.378485
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -193.899732411985553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9441 %
Double Excitation Contribution (+/-): 12.8483 % / 0.2076 %
||T1||/||T2|| : 2.5806
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 | | 0.653663 |
| 7 7 | 1 1 | 62 | | 0.653663 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.354687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.186488
Printed all double excitations greater than 0.072266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5156 %
Double Excitation Contribution (+/-): 0.0403 % / 78.4441 %
||T1||/||T2|| : 0.5236
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 | | -0.327475 |
| 7 7 | 1 1 | 62 | | 0.327475 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.868001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.092770
Printed all double excitations greater than 0.177183
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697286 18.974130
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697285 18.974081
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -193.914594012175598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5198 %
Double Excitation Contribution (+/-): 12.2721 % / 0.2081 %
||T1||/||T2|| : 2.6482
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 | | 0.655826 |
| 7 7 | 1 1 | 62 | | 0.655826 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.346505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.187104
Printed all double excitations greater than 0.070655
*******************************************************************************
--------------------------
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= 1.040097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409941303 9.2789222938
2 0.7285507260 19.8248737229
3 0.8403569275 22.8672752276
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.270884537646310
@@ 2 2 -193.883327941930872
@@ 2 3 -193.771521740482200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5955 %
Double Excitation Contribution : 4.4045 %
||T1||/||T2|| : 4.6588
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 | | 0.975762 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.049131 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.117530 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.091765 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.045011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0253 %
Double Excitation Contribution : 99.9747 %
||T1||/||T2|| : 0.0159
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 | | -0.003742 |
| 5 6 | 1 1 | 38 | | 0.013252 |
| 5 6 | 2 1 | 39 | | 0.006684 |
| 5 6 | 3 1 | 40 | | -0.003563 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.224753 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.483281 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.212707 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.767708 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.246567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.003180
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4932 %
Double Excitation Contribution : 99.5068 %
||T1||/||T2|| : 0.0704
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 | | 0.031339 |
| 5 6 | 2 1 | 39 | | 0.060752 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.626272 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.365019 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.285923 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.392231 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.399513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.014045
Printed all double excitations greater than 0.199506
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340544 9.266666
2 0.740758 20.157054
3 0.851646 23.174461
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340565 9.267257
2 0.740117 20.139612
3 0.851053 23.158338
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340564 9.267213
2 0.740150 20.140515
3 0.851084 23.159170
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -193.760794796974238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6924 %
Double Excitation Contribution : 4.3076 %
||T1||/||T2|| : 4.7133
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 | | 0.976264 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.048759 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.116238 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.090432 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0216 %
Double Excitation Contribution : 99.9784 %
||T1||/||T2|| : 0.0147
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 | | -0.003905 |
| 5 6 | 1 1 | 38 | | 0.011944 |
| 5 6 | 2 1 | 39 | | 0.006352 |
| 5 6 | 3 1 | 40 | | -0.003500 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.232816 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.474984 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.213430 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.768902 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.249043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.002942
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5195 %
Double Excitation Contribution : 99.4805 %
||T1||/||T2|| : 0.0723
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 | | 0.031272 |
| 5 6 | 2 1 | 39 | | 0.062808 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.634346 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.371703 |
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.282818 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.388062 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.388039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.014415
Printed all double excitations greater than 0.199480
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340348 9.261330
2 0.746225 20.305824
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340363 9.261736
2 0.745906 20.297140
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340362 9.261714
2 0.745923 20.297584
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -193.865956150528405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7416 %
Double Excitation Contribution : 4.2584 %
||T1||/||T2|| : 4.7416
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 | | 0.976520 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.048555 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.115559 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.089750 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0201 %
Double Excitation Contribution : 99.9799 %
||T1||/||T2|| : 0.0142
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 | | -0.003990 |
| 5 6 | 1 1 | 38 | | 0.011341 |
| 5 6 | 2 1 | 39 | | 0.006201 |
| 5 6 | 3 1 | 40 | | -0.003470 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.236736 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.470995 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.213698 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.769431 |
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.250167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.002835
Printed all double excitations greater than 0.199980
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339726 9.244410
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339725 9.244377
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.272154058284457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8851 %
Double Excitation Contribution : 4.1149 %
||T1||/||T2|| : 4.8272
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 | | 0.977264 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.047947 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.113554 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.087721 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.041897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
*******************************************************************************
--------------------------
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= 0.919494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3226658531 8.7801844998
2 0.6989534859 19.0194918496
3 0.7313255577 19.9003807341
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -194.289212814891755
@@ 2 2 -193.912925182082233
@@ 2 3 -193.880553110241749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7339 %
Double Excitation Contribution (+/-): 0.3327 % / 0.9334 %
||T1||/||T2|| : 8.8309
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 | | 0.989632 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.051561 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.037107 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.046581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0230 %
Double Excitation Contribution (+/-): 64.1366 % / 35.8404 %
||T1||/||T2|| : 0.0152
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 | | 0.005532 |
| 2 1 | 1 2 | 8 | | 0.004299 |
| 5 6 | 1 1 | 38 | | 0.011140 |
| 5 6 | 2 1 | 39 | | 0.006884 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.412655 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.751584 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.202632 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.263489 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.311250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.003030
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0006 %
Double Excitation Contribution (+/-): 0.0151 % / 99.9843 %
||T1||/||T2|| : 0.0024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 41 | | 0.001597 |
| 8 7 | 1 1 | 52 | | 0.001597 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.472371 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.472371 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.472371 |
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.472371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.000479
Printed all double excitations greater than 0.199999
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322233 8.768410
2 0.708312 19.274146
3 0.740279 20.144013
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322270 8.769424
2 0.707894 19.262776
3 0.739878 20.133100
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322269 8.769378
2 0.707913 19.263286
3 0.739896 20.133590
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -193.871982822570175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7607 %
Double Excitation Contribution (+/-): 0.3249 % / 0.9144 %
||T1||/||T2|| : 8.9271
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 | | 0.989775 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.050971 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036521 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution (+/-): 62.4939 % / 37.4856 %
||T1||/||T2|| : 0.0143
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 | | 0.005715 |
| 2 1 | 1 2 | 8 | | 0.004384 |
| 5 6 | 1 1 | 38 | | 0.010079 |
| 5 6 | 2 1 | 39 | | 0.006551 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.422701 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.741099 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.205805 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.261935 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.318362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.002864
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0006 %
Double Excitation Contribution (+/-): 0.0153 % / 99.9841 %
||T1||/||T2|| : 0.0024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 41 | | 0.001588 |
| 8 7 | 1 1 | 52 | | 0.001588 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.472018 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.472018 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.472018 |
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.472018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.000477
Printed all double excitations greater than 0.199999
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322186 8.767140
2 0.709393 19.303565
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.709393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322193 8.767305
2 0.709325 19.301719
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -193.902553516493981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7634 %
Double Excitation Contribution (+/-): 0.3240 % / 0.9125 %
||T1||/||T2|| : 8.9370
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 | | 0.989791 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.050917 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036467 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution (+/-): 62.3053 % / 37.6745 %
||T1||/||T2|| : 0.0142
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 | | 0.005733 |
| 2 1 | 1 2 | 8 | | 0.004393 |
| 5 6 | 1 1 | 38 | | 0.009945 |
| 5 6 | 2 1 | 39 | | 0.006506 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.423714 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.739853 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.206195 |
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.261834 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.319203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.002843
Printed all double excitations greater than 0.199980
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321508 8.748675
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321506 8.748617
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -194.290372901450723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.3119 % / 0.8822 %
||T1||/||T2|| : 9.0961
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 | | 0.990017 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.049965 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035553 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
*******************************************************************************
--------------------------
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= 1.040097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409941303 9.2789222938
2 0.7285507260 19.8248737226
3 0.8403569275 22.8672752272
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.270884537646083
@@ 3 2 -193.883327941941218
@@ 3 3 -193.771521740497064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5955 %
Double Excitation Contribution : 4.4045 %
||T1||/||T2|| : 4.6588
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 | | 0.975762 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.049131 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.091765 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.117530 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.045011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0253 %
Double Excitation Contribution : 99.9747 %
||T1||/||T2|| : 0.0159
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 | | -0.003742 |
| 5 7 | 1 1 | 41 | | 0.013252 |
| 5 7 | 2 1 | 42 | | 0.006684 |
| 5 7 | 3 1 | 43 | | -0.003563 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.483279 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.224751 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.212708 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.767710 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.246566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.003180
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4932 %
Double Excitation Contribution : 99.5068 %
||T1||/||T2|| : 0.0704
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 | | 0.031339 |
| 5 7 | 2 1 | 42 | | 0.060752 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.365003 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.626289 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.285928 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.392214 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.399509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.014045
Printed all double excitations greater than 0.199506
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340544 9.266666
2 0.740758 20.157054
3 0.851646 23.174461
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340565 9.267257
2 0.740117 20.139612
3 0.851053 23.158338
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.851053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340564 9.267213
2 0.740150 20.140515
3 0.851084 23.159170
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -193.760794796815560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6924 %
Double Excitation Contribution : 4.3076 %
||T1||/||T2|| : 4.7133
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 | | 0.976264 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.048759 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.090432 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.116238 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0216 %
Double Excitation Contribution : 99.9784 %
||T1||/||T2|| : 0.0147
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 | | -0.003905 |
| 5 7 | 1 1 | 41 | | 0.011944 |
| 5 7 | 2 1 | 42 | | 0.006352 |
| 5 7 | 3 1 | 43 | | -0.003500 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.474983 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.232816 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.213430 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.768902 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.249043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.002942
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5195 %
Double Excitation Contribution : 99.4805 %
||T1||/||T2|| : 0.0723
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 | | 0.031272 |
| 5 7 | 2 1 | 42 | | 0.062808 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.371691 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.634358 |
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.282822 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.388050 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.388036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.014415
Printed all double excitations greater than 0.199480
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340348 9.261330
2 0.746225 20.305824
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340363 9.261736
2 0.745906 20.297140
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.340362 9.261714
2 0.745923 20.297584
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -193.865956150528518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7416 %
Double Excitation Contribution : 4.2584 %
||T1||/||T2|| : 4.7416
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 | | 0.976520 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.048555 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.089750 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.115559 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0201 %
Double Excitation Contribution : 99.9799 %
||T1||/||T2|| : 0.0142
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 | | -0.003990 |
| 5 7 | 1 1 | 41 | | 0.011341 |
| 5 7 | 2 1 | 42 | | 0.006201 |
| 5 7 | 3 1 | 43 | | -0.003470 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.470995 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.236736 |
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.213698 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.769431 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.250167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.002835
Printed all double excitations greater than 0.199980
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.340362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339726 9.244410
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339725 9.244377
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.272154058284457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8851 %
Double Excitation Contribution : 4.1149 %
||T1||/||T2|| : 4.8272
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 | | 0.977264 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.047947 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.087721 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.113554 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.041897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
*******************************************************************************
--------------------------
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= 0.938076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3227129403 8.7814658080
2 0.6979580790 18.9924054493
3 0.7411786569 20.1684972015
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -194.289165727678352
@@ 3 2 -193.913920589009876
@@ 3 3 -193.870700011065253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7310 %
Double Excitation Contribution (+/-): 0.3336 % / 0.9354 %
||T1||/||T2|| : 8.8206
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 | | 0.989616 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.046642 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.051626 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.037170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0232 %
Double Excitation Contribution (+/-): 64.3173 % / 35.6595 %
||T1||/||T2|| : 0.0152
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 | | 0.005510 |
| 3 1 | 1 2 | 8 | | 0.004271 |
| 5 7 | 1 1 | 41 | | 0.011261 |
| 5 7 | 2 1 | 42 | | 0.006911 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.202333 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.411483 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.752739 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.310527 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.263629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.003048
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2901 %
Double Excitation Contribution (+/-): 35.1525 % / 64.5574 %
||T1||/||T2|| : 0.0539
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 | | 0.012796 |
| 5 7 | 1 1 | 41 | | -0.038739 |
| 5 7 | 2 1 | 42 | | -0.032719 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.245312 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.556310 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.554430 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.436316 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.200788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.010772
Printed all double excitations greater than 0.199710
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322254 8.768971
2 0.707852 19.261626
3 0.751397 20.446549
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322274 8.769516
2 0.707371 19.248554
3 0.750900 20.433040
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322272 8.769459
2 0.707395 19.249191
3 0.750925 20.433698
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -193.860954056483251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7582 %
Double Excitation Contribution (+/-): 0.3256 % / 0.9162 %
||T1||/||T2|| : 8.9179
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 | | 0.989761 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.046057 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.051033 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0207 %
Double Excitation Contribution (+/-): 62.6440 % / 37.3353 %
||T1||/||T2|| : 0.0144
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 | | 0.005696 |
| 3 1 | 1 2 | 8 | | 0.004371 |
| 5 7 | 1 1 | 41 | | 0.010161 |
| 5 7 | 2 1 | 42 | | 0.006589 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.205552 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.421689 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.742016 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.317765 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.262198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.002877
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2877 %
Double Excitation Contribution (+/-): 36.8080 % / 62.9042 %
||T1||/||T2|| : 0.0537
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 | | 0.012825 |
| 5 7 | 1 1 | 41 | | -0.037508 |
| 5 7 | 2 1 | 42 | | -0.033729 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.238620 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.551690 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.566455 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.430062 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.207652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.010728
Printed all double excitations greater than 0.199712
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322181 8.767002
2 0.709417 19.304211
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.709417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322190 8.767226
2 0.709324 19.301690
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -193.902554597087601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7637 %
Double Excitation Contribution (+/-): 0.3240 % / 0.9123 %
||T1||/||T2|| : 8.9381
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 | | 0.989791 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.045932 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.050909 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution (+/-): 62.3028 % / 37.6770 %
||T1||/||T2|| : 0.0142
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 | | 0.005733 |
| 3 1 | 1 2 | 8 | | 0.004394 |
| 5 7 | 1 1 | 41 | | 0.009943 |
| 5 7 | 2 1 | 42 | | 0.006512 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.206180 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.423762 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.739839 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.319212 |
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.261830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.002843
Printed all double excitations greater than 0.199980
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321508 8.748675
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321506 8.748617
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -194.290372891854361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.3119 % / 0.8822 %
||T1||/||T2|| : 9.0961
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 | | 0.990017 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.045005 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.049965 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
*******************************************************************************
--------------------------
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= 0.907849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7139900053 19.4286563554
2 0.7485648356 20.3694853484
3 0.7733100896 21.0428379622
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.897888662709249
@@ 4 2 -193.863313832349746
@@ 4 3 -193.838568578353659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3971 %
Double Excitation Contribution : 90.6029 %
||T1||/||T2|| : 0.3221
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 | | -0.216385 |
| 7 6 | 1 1 | 24 | | -0.216385 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.455080 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.193871 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.518001 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.518001 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.193871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.061310
Printed all double excitations greater than 0.190371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7265 %
Double Excitation Contribution : 42.2735 %
||T1||/||T2|| : 1.1686
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 | | -0.536373 |
| 7 6 | 1 1 | 24 | | 0.536373 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.319237 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.319237 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.319237 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.319237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.151956
Printed all double excitations greater than 0.130036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3446 %
Double Excitation Contribution : 24.6554 %
||T1||/||T2|| : 1.7481
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 | | 0.613151 |
| 7 6 | 1 1 | 24 | | 0.613151 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.343739 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.161936 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.142899 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.142899 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.161936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.173603
Printed all double excitations greater than 0.099308
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.773310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719895 19.589351
2 0.751236 20.442167
3 0.774737 21.081667
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719836 19.587742
2 0.751210 20.441472
3 0.774723 21.081272
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -193.837156158449773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2062 %
Double Excitation Contribution : 88.7938 %
||T1||/||T2|| : 0.3553
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 | | -0.236316 |
| 7 6 | 1 1 | 24 | | -0.236316 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.446816 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.195510 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.512784 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.512784 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.195510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.066951
Printed all double excitations greater than 0.188461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0424 %
Double Excitation Contribution : 35.9576 %
||T1||/||T2|| : 1.3346
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 | | -0.564974 |
| 7 6 | 1 1 | 24 | | 0.564974 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.293286 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.293286 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.293286 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.293286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.160053
Printed all double excitations greater than 0.119929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4553 %
Double Excitation Contribution : 24.5447 %
||T1||/||T2|| : 1.7533
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 | | 0.613610 |
| 7 6 | 1 1 | 24 | | 0.613610 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.348078 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.132356 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.160270 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.160270 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.132356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.173730
Printed all double excitations greater than 0.099085
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= 0.751210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720801 19.613985
2 0.751607 20.452280
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= 0.751607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720785 19.613544
2 0.751601 20.452095
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -193.860277976009201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5560 %
Double Excitation Contribution : 88.4440 %
||T1||/||T2|| : 0.3615
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 | | -0.239978 |
| 7 6 | 1 1 | 24 | | -0.239978 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.445232 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.195694 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.511825 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.511825 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.195694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.067988
Printed all double excitations greater than 0.188089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.9623 %
Double Excitation Contribution : 35.0377 %
||T1||/||T2|| : 1.3616
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 | | -0.569020 |
| 7 6 | 1 1 | 24 | | 0.569020 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.289311 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.289311 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.289311 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.289311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.161198
Printed all double excitations greater than 0.118385
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.720785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722020 19.647152
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721970 19.645816
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -193.889908197052137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0233 %
Double Excitation Contribution : 87.9767 %
||T1||/||T2|| : 0.3697
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 | | -0.244787 |
| 7 6 | 1 1 | 24 | | -0.244787 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.443137 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.196006 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.510493 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.510493 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.196006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.069349
Printed all double excitations greater than 0.187592
*******************************************************************************
--------------------------
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= 0.872105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6775627314 18.4374198112
2 0.7045484684 19.1717390680
3 0.7255471169 19.7431413614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.934315936551258
@@ 4 2 -193.907330199584948
@@ 4 3 -193.886331551040399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4451 %
Double Excitation Contribution (+/-): 0.1147 % / 90.4402 %
||T1||/||T2|| : 0.3230
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 | | -0.216979 |
| 7 6 | 1 1 | 24 | | 0.216979 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.503963 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.192115 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.192115 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.525201 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.525201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.061466
Printed all double excitations greater than 0.190321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8912 %
Double Excitation Contribution (+/-): 0.0286 % / 86.0802 %
||T1||/||T2|| : 0.4016
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 | | -0.263158 |
| 7 6 | 1 1 | 24 | | -0.263158 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.399362 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.513010 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.513010 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.399362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.074542
Printed all double excitations greater than 0.185590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3270 %
Double Excitation Contribution (+/-): 0.1509 % / 21.5221 %
||T1||/||T2|| : 1.9011
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 | | 0.624360 |
| 7 6 | 1 1 | 24 | | 0.624360 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.295426 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.134000 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.134000 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.295426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.177005
Printed all double excitations greater than 0.093109
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.725547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.684796 18.634258
2 0.711548 19.362209
3 0.729238 19.843571
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.684624 18.629574
2 0.711388 19.357851
3 0.729197 19.842448
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -193.882682084863745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7629 %
Double Excitation Contribution (+/-): 0.1172 % / 89.1199 %
||T1||/||T2|| : 0.3473
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 | | -0.231626 |
| 7 6 | 1 1 | 24 | | 0.231626 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.499699 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191538 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191538 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.521185 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.521185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.065614
Printed all double excitations greater than 0.188931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4230 %
Double Excitation Contribution (+/-): 0.0386 % / 79.5384 %
||T1||/||T2|| : 0.5066
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 | | -0.319055 |
| 7 6 | 1 1 | 24 | | -0.319055 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.374687 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.499907 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.499907 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.374687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.090384
Printed all double excitations greater than 0.178412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4051 %
Double Excitation Contribution (+/-): 0.1459 % / 17.4490 %
||T1||/||T2|| : 2.1641
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 | | 0.640429 |
| 7 6 | 1 1 | 24 | | 0.640429 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.278672 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.085058 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.085058 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.278672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.181555
Printed all double excitations greater than 0.083892
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= 0.711388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685455 18.652167
2 0.712177 19.379311
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= 0.712177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685421 18.651248
2 0.712147 19.378505
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -193.899731681787131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9344 %
Double Excitation Contribution (+/-): 0.1175 % / 88.9481 %
||T1||/||T2|| : 0.3504
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 | | -0.233464 |
| 7 6 | 1 1 | 24 | | 0.233464 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.499190 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191473 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191473 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.520631 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.520631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.066134
Printed all double excitations greater than 0.188749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5190 %
Double Excitation Contribution (+/-): 0.0403 % / 78.4407 %
||T1||/||T2|| : 0.5236
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 | | -0.327500 |
| 7 6 | 1 1 | 24 | | -0.327500 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.370047 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.497937 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.497937 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.370047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.092777
Printed all double excitations greater than 0.177179
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686646 18.684587
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686595 18.683187
Converged root to diff. 0.000051 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -193.925284149647325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1936 %
Double Excitation Contribution (+/-): 0.1180 % / 88.6884 %
||T1||/||T2|| : 0.3550
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 | | -0.236216 |
| 7 6 | 1 1 | 24 | | 0.236216 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.498314 |
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191308 |
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191308 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.519875 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.519875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.066914
Printed all double excitations greater than 0.188474
*******************************************************************************
--------------------------
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= 1.042393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3313406608 9.0162380257
2 0.3667521701 9.9798342116
3 0.7887439690 21.4628151832
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.280538007165887
@@ 5 2 -194.245126497836338
@@ 5 3 -193.823134698998928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7759 %
Double Excitation Contribution : 3.2241 %
||T1||/||T2|| : 5.4788
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 | | 0.695083 |
| 3 7 | 1 1 | 63 | | -0.695083 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040014 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.085023 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040014 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.085023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3845 %
Double Excitation Contribution : 3.6155 %
||T1||/||T2|| : 5.1632
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 | | 0.693231 |
| 3 7 | 1 1 | 63 | | 0.693231 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.059668 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.084496 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.059668 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.084496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
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 | | 0.008888 |
| 3 7 | 1 1 | 63 | | -0.008887 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.590401 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.365906 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.590401 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.365905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.002741
Printed all double excitations greater than 0.199981
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.788744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330930 9.005052
2 0.366132 9.962953
3 0.805410 21.916308
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330952 9.005667
2 0.366166 9.963871
3 0.804410 21.889107
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330951 9.005623
2 0.366163 9.963803
3 0.804470 21.890748
Converged root to diff. -0.000060 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -193.807408443406899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8238 %
Double Excitation Contribution : 3.1762 %
||T1||/||T2|| : 5.5213
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 | | 0.695255 |
| 3 7 | 1 1 | 63 | | -0.695255 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039435 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.084214 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039435 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.084214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4509 %
Double Excitation Contribution : 3.5491 %
||T1||/||T2|| : 5.2131
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 | | 0.693469 |
| 3 7 | 1 1 | 63 | | 0.693469 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.058687 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.083532 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.058687 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.083532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196419
Printed all double excitations greater than 0.037678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0160 %
Double Excitation Contribution : 99.9840 %
||T1||/||T2|| : 0.0127
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 | | 0.008077 |
| 2 6 | 3 1 | 58 | | 0.002669 |
| 3 7 | 1 1 | 63 | | -0.008077 |
| 3 7 | 3 1 | 65 | | -0.002669 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.589547 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.366309 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.589547 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.366309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.002532
Printed all double excitations greater than 0.199984
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= 0.366163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330426 8.991354
2 0.365408 9.943252
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= 0.365408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330425 8.991310
2 0.365407 9.943217
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 -194.246472160046380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8939 %
Double Excitation Contribution : 3.1061 %
||T1||/||T2|| : 5.5852
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 | | 0.695507 |
| 3 7 | 1 1 | 63 | | -0.695507 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038610 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.083016 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038610 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.083016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5453 %
Double Excitation Contribution : 3.4547 %
||T1||/||T2|| : 5.2864
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 | | 0.693808 |
| 3 7 | 1 1 | 63 | | 0.693808 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.057320 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.082147 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.057320 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.082147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037174
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330393 8.990459
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.281485355507016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8983 %
Double Excitation Contribution : 3.1017 %
||T1||/||T2|| : 5.5893
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 | | 0.695523 |
| 3 7 | 1 1 | 63 | | -0.695523 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038564 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.082946 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038564 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.082946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035223
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.982371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894715294 7.8769210046
2 0.3166343702 8.6160595005
3 0.7645337861 20.8040225948
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -194.322407138569275
@@ 5 2 -194.295244297817646
@@ 5 3 -193.847344881888660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2616 %
Double Excitation Contribution (+/-): 0.2300 % / 0.5084 %
||T1||/||T2|| : 11.5943
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 | | 0.702058 |
| 3 7 | 1 1 | 63 | | 0.702058 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.024374 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020153 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026526 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020153 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026526 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.024374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.1692 % / 0.6603 %
||T1||/||T2|| : 10.9336
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 | | 0.703315 |
| 3 7 | 1 1 | 63 | | -0.703315 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031410 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026730 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031410 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0130 %
Double Excitation Contribution (+/-): 0.0403 % / 99.9468 %
||T1||/||T2|| : 0.0114
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 | | 0.007941 |
| 3 7 | 1 1 | 63 | | -0.007941 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.692255 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.692255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.002278
Printed all double excitations greater than 0.199987
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289005 7.864229
2 0.316223 8.604855
3 0.778033 21.171347
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.778033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289034 7.865024
2 0.316249 8.605563
3 0.777259 21.150284
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.777259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289032 7.864966
2 0.316247 8.605507
3 0.777303 21.151497
Converged root to diff. -0.000045 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -193.834575430217484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2710 %
Double Excitation Contribution (+/-): 0.2264 % / 0.5026 %
||T1||/||T2|| : 11.6698
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 | | 0.702091 |
| 3 7 | 1 1 | 63 | | 0.702091 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.024054 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019923 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026298 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019923 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026298 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.024054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1809 %
Double Excitation Contribution (+/-): 0.1673 % / 0.6518 %
||T1||/||T2|| : 11.0040
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 | | 0.703352 |
| 3 7 | 1 1 | 63 | | -0.703353 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031073 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026489 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031073 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0117 %
Double Excitation Contribution (+/-): 0.0417 % / 99.9466 %
||T1||/||T2|| : 0.0108
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 | | 0.007528 |
| 3 7 | 1 1 | 63 | | -0.007528 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.691648 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.691648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.002162
Printed all double excitations greater than 0.199988
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= 0.316247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288290 7.844783
2 0.315594 8.587753
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= 0.315594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288289 7.844748
2 0.315593 8.587719
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 -194.296285800045780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2879 %
Double Excitation Contribution (+/-): 0.2200 % / 0.4921 %
||T1||/||T2|| : 11.8080
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 | | 0.702149 |
| 3 7 | 1 1 | 63 | | 0.702149 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.023493 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019525 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025879 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019525 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025879 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.023493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1998 %
Double Excitation Contribution (+/-): 0.1638 % / 0.6364 %
||T1||/||T2|| : 11.1339
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 | | 0.703420 |
| 3 7 | 1 1 | 63 | | -0.703420 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.030461 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026053 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.030461 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017891
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288256 7.843832
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -194.323623148825703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2887 %
Double Excitation Contribution (+/-): 0.2197 % / 0.4916 %
||T1||/||T2|| : 11.8148
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 | | 0.702152 |
| 3 7 | 1 1 | 63 | | 0.702152 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.023469 |
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019508 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025860 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019508 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025860 |
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.023469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016868
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921291914 10.6703780875
2 0.4784608259 13.0195813624
3 0.7155346642 19.4706886641
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.219749476564459
@@ 6 2 -194.133417842101323
@@ 6 3 -193.896344003743053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6692 %
Double Excitation Contribution : 3.3308 %
||T1||/||T2|| : 5.3873
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 | | 0.940315 |
| 1 6 | 2 1 | 40 | | -0.282582 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052304 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.085732 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0390 %
Double Excitation Contribution : 4.9610 %
||T1||/||T2|| : 4.3769
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 | | 0.271746 |
| 1 6 | 2 1 | 40 | | 0.934518 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.086680 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.093041 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.102096 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.194976
Printed all double excitations greater than 0.044547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1445 %
Double Excitation Contribution : 99.8555 %
||T1||/||T2|| : 0.0380
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 | | 0.032291 |
| 1 6 | 2 1 | 40 | | -0.015382 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.585925 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.773318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.007603
Printed all double excitations greater than 0.199855
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391902 10.664202
2 0.478423 13.018562
3 0.730825 19.886757
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.730825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391915 10.664562
2 0.478427 13.018659
3 0.729864 19.860597
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391914 10.664530
2 0.478426 13.018626
3 0.729921 19.862148
Converged root to diff. -0.000057 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -193.881958146964365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7318 %
Double Excitation Contribution : 3.2682 %
||T1||/||T2|| : 5.4404
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 | | 0.940197 |
| 1 6 | 2 1 | 40 | | -0.284071 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.050264 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.085079 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2389 %
Double Excitation Contribution : 4.7611 %
||T1||/||T2|| : 4.4725
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 | | 0.273993 |
| 1 6 | 2 1 | 40 | | 0.934929 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.081604 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.088690 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.101242 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1376 %
Double Excitation Contribution : 99.8624 %
||T1||/||T2|| : 0.0371
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 | | 0.033574 |
| 1 6 | 2 1 | 40 | | -0.009093 |
| 2 5 | 1 1 | 32 | | 0.007707 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.599893 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.762639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.007420
Printed all double excitations greater than 0.199862
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= 0.478426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391707 10.658902
2 0.478364 13.016950
Converged root to diff. 0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.133514538268201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7927 %
Double Excitation Contribution : 3.2073 %
||T1||/||T2|| : 5.4935
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 | | 0.940085 |
| 1 6 | 2 1 | 40 | | -0.285501 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.048347 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.084386 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4208 %
Double Excitation Contribution : 4.5792 %
||T1||/||T2|| : 4.5649
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 | | 0.276082 |
| 1 6 | 2 1 | 40 | | 0.935284 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.076979 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.084633 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.100344 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.075201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042798
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391646 10.657219
Converged root to diff. 0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -194.220233070448728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8106 %
Double Excitation Contribution : 3.1894 %
||T1||/||T2|| : 5.5094
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 | | 0.940136 |
| 1 6 | 2 1 | 40 | | -0.285647 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.047804 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.084177 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035718
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.915038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3661659682 9.9638828456
2 0.4714307084 12.8282821360
3 0.6985698478 19.0090525247
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -194.245712699767836
@@ 6 2 -194.140447959529581
@@ 6 3 -193.913308820225012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1037 %
Double Excitation Contribution (+/-): 0.2190 % / 0.6773 %
||T1||/||T2|| : 10.5153
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 | | 0.966855 |
| 1 6 | 2 1 | 40 | | -0.225110 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.019106 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038666 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024141 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5217 %
Double Excitation Contribution (+/-): 0.3965 % / 1.0818 %
||T1||/||T2|| : 8.1636
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 | | 0.218463 |
| 1 6 | 2 1 | 40 | | 0.966019 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.045517 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036386 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.045165 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030198 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039926 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.040779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8741 %
Double Excitation Contribution (+/-): 12.8892 % / 86.2368 %
||T1||/||T2|| : 0.0939
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 | | 0.071366 |
| 1 6 | 2 1 | 40 | | 0.058521 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.287433 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.386811 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.353940 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.768174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.018698
Printed all double excitations greater than 0.199124
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.698570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365904 9.956756
2 0.471322 12.825313
3 0.712392 19.385177
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365931 9.957493
2 0.471327 12.825448
3 0.711577 19.362998
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365929 9.957447
2 0.471324 12.825386
3 0.711625 19.364312
Converged root to diff. -0.000048 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -193.900253279896845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6656 %
||T1||/||T2|| : 10.6036
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 | | 0.966781 |
| 1 6 | 2 1 | 40 | | -0.225748 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038300 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023816 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5915 %
Double Excitation Contribution (+/-): 0.3722 % / 1.0363 %
||T1||/||T2|| : 8.3665
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 | | 0.219657 |
| 1 6 | 2 1 | 40 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.042947 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034629 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044759 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029863 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039530 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.038089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7166 %
Double Excitation Contribution (+/-): 12.9688 % / 86.3146 %
||T1||/||T2|| : 0.0850
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 | | 0.065685 |
| 1 6 | 2 1 | 40 | | 0.051221 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.276522 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.396814 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.354847 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.767037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.016930
Printed all double excitations greater than 0.199282
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= 0.471324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365680 9.950659
2 0.471202 12.822056
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= 0.471202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365680 9.950653
2 0.471202 12.822048
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -194.140677068091406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1317 %
Double Excitation Contribution (+/-): 0.2131 % / 0.6552 %
||T1||/||T2|| : 10.6850
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 | | 0.966705 |
| 1 6 | 2 1 | 40 | | -0.226356 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037956 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023517 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6527 %
Double Excitation Contribution (+/-): 0.3519 % / 0.9955 %
||T1||/||T2|| : 8.5569
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 | | 0.220746 |
| 1 6 | 2 1 | 40 | | 0.966176 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.040623 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.032972 |
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044360 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029510 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039141 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.035771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023215
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365585 9.948074
Converged root to diff. 0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -194.246293657927140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1368 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6512 %
||T1||/||T2|| : 10.7168
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 | | 0.966723 |
| 1 6 | 2 1 | 40 | | -0.226385 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037818 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023394 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018582
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921291917 10.6703780966
2 0.4784608262 13.0195813717
3 0.7155346808 19.4706891143
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.219749476229282
@@ 7 2 -194.133417841759126
@@ 7 3 -193.896343987198179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6692 %
Double Excitation Contribution : 3.3308 %
||T1||/||T2|| : 5.3873
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 | | 0.940315 |
| 1 7 | 2 1 | 43 | | -0.282582 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052304 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061822 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.085732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0390 %
Double Excitation Contribution : 4.9610 %
||T1||/||T2|| : 4.3769
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 | | 0.271746 |
| 1 7 | 2 1 | 43 | | 0.934518 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.093041 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.086680 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076831 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.102096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.194976
Printed all double excitations greater than 0.044547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1445 %
Double Excitation Contribution : 99.8555 %
||T1||/||T2|| : 0.0380
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 | | 0.032291 |
| 1 7 | 2 1 | 43 | | -0.015382 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.585925 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.773318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.007603
Printed all double excitations greater than 0.199855
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391902 10.664202
2 0.478423 13.018562
3 0.730825 19.886757
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.730825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391915 10.664562
2 0.478427 13.018659
3 0.729864 19.860597
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391914 10.664530
2 0.478426 13.018626
3 0.729921 19.862148
Converged root to diff. -0.000057 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -193.881958147065603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7318 %
Double Excitation Contribution : 3.2682 %
||T1||/||T2|| : 5.4404
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 | | 0.940197 |
| 1 7 | 2 1 | 43 | | -0.284071 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.050264 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061150 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.085079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2389 %
Double Excitation Contribution : 4.7611 %
||T1||/||T2|| : 4.4725
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 | | 0.273993 |
| 1 7 | 2 1 | 43 | | 0.934929 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.088690 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.081604 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076043 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.101242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1376 %
Double Excitation Contribution : 99.8624 %
||T1||/||T2|| : 0.0371
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 | | 0.033574 |
| 1 7 | 2 1 | 43 | | -0.009093 |
| 3 5 | 1 1 | 32 | | 0.007707 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.599893 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.762639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.007420
Printed all double excitations greater than 0.199862
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= 0.478426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391707 10.658902
2 0.478364 13.016950
Converged root to diff. 0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.133514538269395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7927 %
Double Excitation Contribution : 3.2073 %
||T1||/||T2|| : 5.4935
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 | | 0.940085 |
| 1 7 | 2 1 | 43 | | -0.285501 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.048347 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060463 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.084386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4208 %
Double Excitation Contribution : 4.5792 %
||T1||/||T2|| : 4.5649
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 | | 0.276082 |
| 1 7 | 2 1 | 43 | | 0.935284 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.084633 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.076979 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.075201 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.100344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042798
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391646 10.657219
Converged root to diff. 0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -194.220233070449751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8106 %
Double Excitation Contribution : 3.1894 %
||T1||/||T2|| : 5.5094
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 | | 0.940136 |
| 1 7 | 2 1 | 43 | | -0.285647 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.047804 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060253 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.084177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035718
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.915038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3661659682 9.9638828445
2 0.4714307085 12.8282821365
3 0.6985698476 19.0090525207
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -194.245712699808507
@@ 7 2 -194.140447959508833
@@ 7 3 -193.913308820372976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1037 %
Double Excitation Contribution (+/-): 0.2190 % / 0.6773 %
||T1||/||T2|| : 10.5153
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 | | 0.966855 |
| 1 7 | 2 1 | 43 | | -0.225110 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.019106 |
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024141 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032488 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5217 %
Double Excitation Contribution (+/-): 0.3965 % / 1.0818 %
||T1||/||T2|| : 8.1636
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 | | 0.218463 |
| 1 7 | 2 1 | 43 | | 0.966019 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036386 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.040779 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.045517 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030198 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039926 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.045165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8741 %
Double Excitation Contribution (+/-): 12.8892 % / 86.2368 %
||T1||/||T2|| : 0.0939
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 | | 0.071366 |
| 1 7 | 2 1 | 43 | | 0.058521 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.386825 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.353940 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.287447 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.768160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.018698
Printed all double excitations greater than 0.199124
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.698570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365904 9.956756
2 0.471322 12.825313
3 0.712392 19.385177
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365931 9.957493
2 0.471327 12.825448
3 0.711577 19.362998
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365929 9.957447
2 0.471324 12.825386
3 0.711625 19.364312
Converged root to diff. -0.000048 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -193.900253279875812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6656 %
||T1||/||T2|| : 10.6036
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 | | 0.966781 |
| 1 7 | 2 1 | 43 | | -0.225748 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023816 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032187 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5915 %
Double Excitation Contribution (+/-): 0.3722 % / 1.0363 %
||T1||/||T2|| : 8.3665
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 | | 0.219657 |
| 1 7 | 2 1 | 43 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034629 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.038089 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.042947 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029863 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039530 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7166 %
Double Excitation Contribution (+/-): 12.9688 % / 86.3146 %
||T1||/||T2|| : 0.0850
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 | | 0.065685 |
| 1 7 | 2 1 | 43 | | 0.051221 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.396810 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.354848 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.276518 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.767040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.016930
Printed all double excitations greater than 0.199282
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= 0.471324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365680 9.950659
2 0.471202 12.822056
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= 0.471202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365680 9.950653
2 0.471202 12.822048
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -194.140677068110961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1317 %
Double Excitation Contribution (+/-): 0.2131 % / 0.6552 %
||T1||/||T2|| : 10.6850
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 | | 0.966705 |
| 1 7 | 2 1 | 43 | | -0.226356 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023517 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031895 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6527 %
Double Excitation Contribution (+/-): 0.3519 % / 0.9955 %
||T1||/||T2|| : 8.5569
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 | | 0.220746 |
| 1 7 | 2 1 | 43 | | 0.966176 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.032972 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.035771 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.040623 |
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029510 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039141 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023215
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365585 9.948074
Converged root to diff. 0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -194.246293657939333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1368 %
Double Excitation Contribution (+/-): 0.2120 % / 0.6512 %
||T1||/||T2|| : 10.7168
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 | | 0.966723 |
| 1 7 | 2 1 | 43 | | -0.226385 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023394 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031771 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018582
*******************************************************************************
--------------------------
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= 1.009240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3312811734 9.0146192900
2 0.3367691511 9.1639547603
3 0.7613418904 20.7171666956
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.280597494610561
@@ 8 2 -194.275109516890183
@@ 8 3 -193.850536777549735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7831 %
Double Excitation Contribution : 3.2169 %
||T1||/||T2|| : 5.4851
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 | | 0.695109 |
| 3 6 | 1 1 | 24 | | 0.695109 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.067291 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.057541 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.057541 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0027 %
Double Excitation Contribution : 2.9973 %
||T1||/||T2|| : 5.6889
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 | | 0.695831 |
| 3 6 | 1 1 | 24 | | -0.695831 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067749 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053437 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.053437 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0421 %
Double Excitation Contribution : 99.9579 %
||T1||/||T2|| : 0.0205
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 | | -0.014362 |
| 3 6 | 1 1 | 24 | | 0.014362 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.691503 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.691504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.004106
Printed all double excitations greater than 0.199958
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330891 9.004009
2 0.336360 9.152828
3 0.779992 21.224656
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330915 9.004657
2 0.336386 9.153532
3 0.778712 21.189833
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.778712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330913 9.004601
2 0.336384 9.153472
3 0.778800 21.192231
Converged root to diff. -0.000088 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -193.833078479782245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8285 %
Double Excitation Contribution : 3.1715 %
||T1||/||T2|| : 5.5255
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 | | 0.695272 |
| 3 6 | 1 1 | 24 | | 0.695272 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.066614 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.056894 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.056894 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.066614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0445 %
Double Excitation Contribution : 2.9555 %
||T1||/||T2|| : 5.7302
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 | | 0.695981 |
| 3 6 | 1 1 | 24 | | -0.695981 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067057 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.052795 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.052795 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||T1||/||T2|| : 0.0193
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 | | -0.013457 |
| 3 6 | 1 1 | 24 | | 0.013457 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.690292 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.690293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.003852
Printed all double excitations greater than 0.199963
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= 0.336384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330397 8.990556
2 0.335841 9.138711
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= 0.335841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330396 8.990539
2 0.335841 9.138693
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 -194.276037881297810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8980 %
Double Excitation Contribution : 3.1020 %
||T1||/||T2|| : 5.5890
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 | | 0.695522 |
| 3 6 | 1 1 | 24 | | 0.695522 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065593 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.055916 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.055916 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.065593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1085 %
Double Excitation Contribution : 2.8915 %
||T1||/||T2|| : 5.7952
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 | | 0.696211 |
| 3 6 | 1 1 | 24 | | -0.696211 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066004 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.051820 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.051820 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.066004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034009
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330390 8.990368
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.281488704825705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8980 %
Double Excitation Contribution : 3.1020 %
||T1||/||T2|| : 5.5890
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 | | 0.695522 |
| 3 6 | 1 1 | 24 | | 0.695522 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065593 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.055916 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.055916 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.065593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035225
*******************************************************************************
--------------------------
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= 0.969886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3166104047 8.6154073683
2 0.3390899047 9.2271056797
3 0.7382829379 20.0897006783
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -194.295268263237091
@@ 8 2 -194.272788763234388
@@ 8 3 -193.873595730098998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1711 %
Double Excitation Contribution (+/-): 0.1691 % / 0.6598 %
||T1||/||T2|| : 10.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.703317 |
| 3 6 | 1 1 | 24 | | 0.703317 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030429 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.027680 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027680 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.030429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0784 %
Double Excitation Contribution (+/-): 0.1855 % / 0.7362 %
||T1||/||T2|| : 10.3684
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 | | -0.703255 |
| 3 6 | 1 1 | 24 | | 0.703255 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030367 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029608 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029608 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1179 %
Double Excitation Contribution (+/-): 73.5785 % / 26.3036 %
||T1||/||T2|| : 0.0344
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 | | -0.023847 |
| 3 6 | 1 1 | 24 | | 0.023847 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.844748 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.306392 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.306392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.006868
Printed all double excitations greater than 0.199882
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.738283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316178 8.603650
2 0.338714 9.216876
3 0.754154 20.521580
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.754154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316208 8.604458
2 0.338753 9.217945
3 0.753155 20.494385
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.753155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316205 8.604388
2 0.338751 9.217877
3 0.753218 20.496106
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -193.858660598388212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.1671 % / 0.6509 %
||T1||/||T2|| : 11.0117
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 | | 0.703357 |
| 3 6 | 1 1 | 24 | | 0.703357 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030128 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.027370 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027370 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.030128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0924 %
Double Excitation Contribution (+/-): 0.1828 % / 0.7248 %
||T1||/||T2|| : 10.4490
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 | | -0.703306 |
| 3 6 | 1 1 | 24 | | 0.703306 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030039 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029280 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029280 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1059 %
Double Excitation Contribution (+/-): 71.1388 % / 28.7553 %
||T1||/||T2|| : 0.0326
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 | | -0.022528 |
| 3 6 | 1 1 | 24 | | 0.022528 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.830163 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.320031 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.320031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.006509
Printed all double excitations greater than 0.199894
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= 0.338751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315621 8.588474
2 0.338224 9.203535
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= 0.338224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315620 8.588446
2 0.338223 9.203508
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -194.273655970364530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1990 %
Double Excitation Contribution (+/-): 0.1640 % / 0.6371 %
||T1||/||T2|| : 11.1283
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 | | 0.703417 |
| 3 6 | 1 1 | 24 | | 0.703417 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029664 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.026895 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026895 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1119 %
Double Excitation Contribution (+/-): 0.1792 % / 0.7088 %
||T1||/||T2|| : 10.5643
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 | | -0.703375 |
| 3 6 | 1 1 | 24 | | 0.703375 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029574 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.028803 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.028803 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018847
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315576 8.587264
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -194.296302495247858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1990 %
Double Excitation Contribution (+/-): 0.1640 % / 0.6371 %
||T1||/||T2|| : 11.1283
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 | | 0.703417 |
| 3 6 | 1 1 | 24 | | 0.703417 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029664 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.026895 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026895 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017900
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -194.1266852920
Total MP2 energy: -194.6018205488
Total CC2 energy: -194.6033210353
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7778542 | 21.16649 | 170719.252 | 98.56 |
| ^1Ag | 2 | 0.9390852 | 25.55381 | 206105.367 | 97.63 |
| ^1Ag | 3 | 1.3275234 | 36.12375 | 291357.706 | 90.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7093494 | 19.30238 | 155684.204 | 99.59 |
| ^3Ag | 2 | 0.7441088 | 20.24823 | 163313.007 | 99.50 |
| ^3Ag | 3 | 1.2675008 | 34.49045 | 278184.262 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3334165 | 9.07273 | 73176.467 | 96.93 |
| ^1B3u | 2 | 1.2472483 | 33.93935 | 273739.364 | 96.07 |
| ^1B3u | 3 | 1.3685404 | 37.23988 | 300359.907 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3148662 | 8.56794 | 69105.140 | 99.02 |
| ^3B3u | 2 | 1.2083158 | 32.87995 | 265194.659 | 99.01 |
| ^3B3u | 3 | 1.3532420 | 36.82359 | 297002.278 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3334165 | 9.07272 | 73176.454 | 96.93 |
| ^1B2u | 2 | 1.2472484 | 33.93935 | 273739.376 | 96.07 |
| ^1B2u | 3 | 1.3685405 | 37.23988 | 300359.910 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3148662 | 8.56794 | 69105.134 | 99.02 |
| ^3B2u | 2 | 1.2083151 | 32.87993 | 265194.503 | 99.01 |
| ^3B2u | 3 | 1.3532429 | 36.82361 | 297002.494 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7704335 | 20.96456 | 169090.608 | 98.33 |
| ^1B1g | 2 | 0.7778539 | 21.16648 | 170719.194 | 98.06 |
| ^1B1g | 3 | 1.3995570 | 38.08388 | 307167.256 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7441088 | 20.24823 | 163313.007 | 99.50 |
| ^3B1g | 2 | 0.7703096 | 20.96119 | 169063.414 | 99.41 |
| ^3B1g | 3 | 1.3995543 | 38.08381 | 307166.660 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3294982 | 8.96610 | 72316.491 | 97.81 |
| ^1B1u | 2 | 0.3645961 | 9.92117 | 80019.600 | 97.51 |
| ^1B1u | 3 | 1.3448400 | 36.59496 | 295158.250 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2862691 | 7.78978 | 62828.815 | 99.41 |
| ^3B1u | 2 | 0.3133836 | 8.52760 | 68779.751 | 99.34 |
| ^3B1u | 3 | 1.2821545 | 34.88920 | 281400.386 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3910138 | 10.64003 | 85817.617 | 97.78 |
| ^1B2g | 2 | 0.4779136 | 13.00469 | 104889.908 | 97.25 |
| ^1B2g | 3 | 1.2834700 | 34.92499 | 281689.093 | 98.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3643678 | 9.91495 | 79969.479 | 99.32 |
| ^3B2g | 2 | 0.4696218 | 12.77906 | 103070.067 | 99.13 |
| ^3B2g | 3 | 1.2500255 | 34.01492 | 274348.875 | 99.57 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3910138 | 10.64003 | 85817.604 | 97.78 |
| ^1B3g | 2 | 0.4779138 | 13.00470 | 104889.951 | 97.25 |
| ^1B3g | 3 | 1.2834699 | 34.92499 | 281689.071 | 98.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3643676 | 9.91495 | 79969.440 | 99.32 |
| ^3B3g | 2 | 0.4696215 | 12.77905 | 103070.015 | 99.13 |
| ^3B3g | 3 | 1.2500267 | 34.01496 | 274349.136 | 99.57 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3294981 | 8.96610 | 72316.473 | 97.81 |
| ^1Au | 2 | 0.3346366 | 9.10593 | 73444.254 | 97.92 |
| ^1Au | 3 | 1.5244302 | 41.48186 | 334573.751 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3133836 | 8.52760 | 68779.751 | 99.34 |
| ^3Au | 2 | 0.3364187 | 9.15442 | 73835.362 | 99.28 |
| ^3Au | 3 | 1.5244468 | 41.48231 | 334577.395 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -193.8254668841
2 ^1Ag -193.6642358767
3 ^1Ag -193.2757976346
1 ^3Ag -193.8939716031
2 ^3Ag -193.8592122176
3 ^3Ag -193.3358202657
1 ^1B3u -194.2699045159
2 ^1B3u -193.3560727114
3 ^1B3u -193.2347805901
1 ^3B3u -194.2884548492
2 ^3B3u -193.3950052511
3 ^3B3u -193.2500790756
1 ^1B2u -194.2699045737
2 ^1B2u -193.3560726556
3 ^1B2u -193.2347805768
1 ^3B2u -194.2884548721
2 ^3B2u -193.3950059618
3 ^3B2u -193.2500780903
1 ^1B1g -193.8328875313
2 ^1B1g -193.8254671477
3 ^1B1g -193.2037640248
1 ^3B1g -193.8592122176
2 ^3B1g -193.8330114359
3 ^3B1g -193.2037667411
1 ^1B1u -194.2738228573
2 ^1B1u -194.2387249062
3 ^1B1u -193.2584810811
1 ^3B1u -194.3170518881
2 ^3B1u -194.2899374283
3 ^3B1u -193.3211665236
1 ^1B2g -194.2123071998
2 ^1B2g -194.1254074442
3 ^1B2g -193.3198510793
1 ^3B2g -194.2389532746
2 ^3B2g -194.1336992508
3 ^3B2g -193.3532955723
1 ^1B3g -194.2123072585
2 ^1B3g -194.1254072489
3 ^1B3g -193.3198511777
1 ^3B3g -194.2389534548
2 ^3B3g -194.1336994895
3 ^3B3g -193.3532943830
1 ^1Au -194.2738229356
2 ^1Au -194.2686843902
3 ^1Au -193.0788908428
1 ^3Au -194.2899374296
2 ^3Au -194.2669023691
3 ^3Au -193.0788742432
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6033210353
Total CCSD energy: -194.6026409094
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7707629 | 20.97352 | 169162.897 | 96.73 |
| ^1Ag | 2 | 0.8711008 | 23.70386 | 191184.516 | 4.15 |
| ^1Ag | 3 | 0.9078492 | 24.70383 | 199249.873 | 2.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7051208 | 19.18731 | 154756.120 | 99.47 |
| ^3Ag | 2 | 0.7395651 | 20.12459 | 162315.772 | 99.19 |
| ^3Ag | 3 | 0.8959883 | 24.38108 | 196646.711 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3385435 | 9.21224 | 74301.715 | 96.84 |
| ^1B3u | 2 | 0.9427935 | 25.65472 | 206919.245 | 0.01 |
| ^1B3u | 3 | 1.0400970 | 28.30248 | 228274.909 | 1.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3194970 | 8.69395 | 70121.479 | 99.09 |
| ^3B3u | 2 | 0.8884595 | 24.17621 | 194994.311 | 0.01 |
| ^3B3u | 3 | 0.9194944 | 25.02072 | 201805.693 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3385435 | 9.21224 | 74301.715 | 96.84 |
| ^1B2u | 2 | 0.9427935 | 25.65472 | 206919.245 | 0.01 |
| ^1B2u | 3 | 1.0400970 | 28.30248 | 228274.909 | 1.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3194970 | 8.69396 | 70121.491 | 99.09 |
| ^3B2u | 2 | 0.8884595 | 24.17621 | 194994.313 | 0.01 |
| ^3B2u | 3 | 0.9380763 | 25.52635 | 205883.946 | 0.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7652909 | 20.82462 | 167961.928 | 96.58 |
| ^1B1g | 2 | 0.7707629 | 20.97353 | 169162.901 | 94.77 |
| ^1B1g | 3 | 0.9078490 | 24.70383 | 199249.814 | 1.53 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7395651 | 20.12459 | 162315.773 | 99.19 |
| ^3B1g | 2 | 0.7637306 | 20.78217 | 167619.498 | 98.69 |
| ^3B1g | 3 | 0.8721054 | 23.73119 | 191405.000 | 4.73 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3292320 | 8.95886 | 72258.067 | 97.43 |
| ^1B1u | 2 | 0.3647609 | 9.92565 | 80055.772 | 97.19 |
| ^1B1u | 3 | 1.0423929 | 28.36495 | 228778.802 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2857405 | 7.77539 | 62712.782 | 99.40 |
| ^3B1u | 2 | 0.3136030 | 8.53357 | 68827.904 | 99.33 |
| ^3B1u | 3 | 0.9823708 | 26.73167 | 215605.460 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3913316 | 10.64867 | 85887.353 | 97.45 |
| ^1B2g | 2 | 0.4789304 | 13.03236 | 105113.064 | 96.82 |
| ^1B2g | 3 | 0.9381175 | 25.52747 | 205892.982 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3645691 | 9.92043 | 80013.670 | 99.30 |
| ^3B2g | 2 | 0.4708569 | 12.81267 | 103341.151 | 99.10 |
| ^3B2g | 3 | 0.9150380 | 24.89945 | 200827.637 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3913316 | 10.64868 | 85887.364 | 97.45 |
| ^1B3g | 2 | 0.4789303 | 13.03236 | 105113.059 | 96.82 |
| ^1B3g | 3 | 0.9381172 | 25.52747 | 205892.933 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3645691 | 9.92043 | 80013.670 | 99.30 |
| ^3B3g | 2 | 0.4708569 | 12.81267 | 103341.151 | 99.10 |
| ^3B3g | 3 | 0.9150380 | 24.89945 | 200827.637 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3292320 | 8.95886 | 72258.073 | 97.43 |
| ^1Au | 2 | 0.3344530 | 9.10093 | 73403.956 | 97.60 |
| ^1Au | 3 | 1.0092398 | 27.46281 | 221502.535 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3136029 | 8.53357 | 68827.869 | 99.33 |
| ^3Au | 2 | 0.3366917 | 9.16185 | 73895.290 | 99.27 |
| ^3Au | 3 | 0.9698861 | 26.39194 | 212865.394 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -193.8318780304
2 ^1Ag -193.7315401492
3 ^1Ag -193.6947916824
1 ^3Ag -193.8975201356
2 ^3Ag -193.8630758302
3 ^3Ag -193.7066525612
1 ^1B3u -194.2640973834
2 ^1B3u -193.6598474513
3 ^1B3u -193.5625438837
1 ^3B3u -194.2831439387
2 ^3B3u -193.7141814467
3 ^3B3u -193.6831465091
1 ^1B2u -194.2640973835
2 ^1B2u -193.6598474513
3 ^1B2u -193.5625438839
1 ^3B2u -194.2831438859
2 ^3B2u -193.7141814396
3 ^3B2u -193.6645646178
1 ^1B1g -193.8373500469
2 ^1B1g -193.8318780144
3 ^1B1g -193.6947919478
1 ^3B1g -193.8630758219
2 ^3B1g -193.8389102744
3 ^3B1g -193.7305355537
1 ^1B1u -194.2734089262
2 ^1B1u -194.2378799683
3 ^1B1u -193.5602479795
1 ^3B1u -194.3169004486
2 ^3B1u -194.2890378991
3 ^3B1u -193.6202701433
1 ^1B2g -194.2113093337
2 ^1B2g -194.1237105439
3 ^1B2g -193.6645234475
1 ^3B2g -194.2380718013
2 ^3B2g -194.1317839758
3 ^3B2g -193.6876028608
1 ^1B3g -194.2113092830
2 ^1B3g -194.1237105708
3 ^1B3g -193.6645236715
1 ^3B3g -194.2380718004
2 ^3B3g -194.1317839753
3 ^3B3g -193.6876028596
1 ^1Au -194.2734089014
2 ^1Au -194.2681878741
3 ^1Au -193.5934010933
1 ^3Au -194.2890380592
2 ^3Au -194.2659491916
3 ^3Au -193.6327548028
Total SCF energy: -194.1266852920
Total RSTAR energy: -194.6026409094
Total CC3 energy: -194.6118786680
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6970049 | 18.96647 | 152974.899 | 0.13 |
| ^1Ag | 2 | 0.7219797 | 19.64607 | 158456.230 | 20.15 |
| ^1Ag | 3 | 0.7747231 | 21.08129 | 170032.066 | 84.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6972847 | 18.97408 | 153036.291 | 87.52 |
| ^3Ag | 2 | 0.7121463 | 19.37849 | 156298.036 | 21.52 |
| ^3Ag | 3 | 0.7264470 | 19.76763 | 159436.688 | 68.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3397246 | 9.24438 | 74560.933 | 95.89 |
| ^1B3u | 2 | 0.7459225 | 20.29758 | 163711.068 | 0.02 |
| ^1B3u | 3 | 0.8510839 | 23.15917 | 186791.317 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3215058 | 8.74862 | 70562.359 | 98.81 |
| ^3B3u | 2 | 0.7093252 | 19.30172 | 155678.875 | 0.02 |
| ^3B3u | 3 | 0.7398958 | 20.13359 | 162388.366 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3397246 | 9.24438 | 74560.933 | 95.89 |
| ^1B2u | 2 | 0.7459225 | 20.29758 | 163711.068 | 0.02 |
| ^1B2u | 3 | 0.8510839 | 23.15917 | 186791.317 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3215058 | 8.74862 | 70562.361 | 98.81 |
| ^3B2u | 2 | 0.7093241 | 19.30169 | 155678.638 | 0.02 |
| ^3B2u | 3 | 0.7509246 | 20.43370 | 164808.901 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7219705 | 19.64582 | 158454.202 | 12.02 |
| ^1B1g | 2 | 0.7516007 | 20.45210 | 164957.283 | 64.96 |
| ^1B1g | 3 | 0.7747225 | 21.08127 | 170031.936 | 75.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6865945 | 18.68319 | 150690.077 | 11.19 |
| ^3B1g | 2 | 0.7121470 | 19.37851 | 156298.196 | 21.52 |
| ^3B1g | 3 | 0.7291966 | 19.84245 | 160040.150 | 82.41 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3303933 | 8.99046 | 72512.950 | 96.90 |
| ^1B1u | 2 | 0.3654065 | 9.94322 | 80197.458 | 96.55 |
| ^1B1u | 3 | 0.8044702 | 21.89075 | 176560.804 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2882555 | 7.84383 | 63264.773 | 99.29 |
| ^3B1u | 2 | 0.3155929 | 8.58772 | 69264.628 | 99.20 |
| ^3B1u | 3 | 0.7773032 | 21.15150 | 170598.340 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3916456 | 10.65722 | 85956.272 | 96.81 |
| ^1B2g | 2 | 0.4783641 | 13.01695 | 104988.790 | 95.42 |
| ^1B2g | 3 | 0.7299205 | 19.86215 | 160199.036 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3655850 | 9.94807 | 80236.635 | 99.14 |
| ^3B2g | 2 | 0.4712016 | 12.82205 | 103416.796 | 98.65 |
| ^3B2g | 3 | 0.7116254 | 19.36431 | 156183.718 | 0.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3916456 | 10.65722 | 85956.272 | 96.81 |
| ^1B3g | 2 | 0.4783641 | 13.01695 | 104988.790 | 95.42 |
| ^1B3g | 3 | 0.7299205 | 19.86215 | 160199.036 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3655850 | 9.94807 | 80236.635 | 99.14 |
| ^3B3g | 2 | 0.4712016 | 12.82205 | 103416.796 | 98.65 |
| ^3B3g | 3 | 0.7116254 | 19.36431 | 156183.718 | 0.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3303900 | 8.99037 | 72512.215 | 96.90 |
| ^1Au | 2 | 0.3358408 | 9.13869 | 73708.532 | 97.11 |
| ^1Au | 3 | 0.7788002 | 21.19223 | 170926.883 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3155762 | 8.58726 | 69260.964 | 99.20 |
| ^3Au | 2 | 0.3382227 | 9.20351 | 74231.301 | 99.11 |
| ^3Au | 3 | 0.7532181 | 20.49611 | 165312.257 | 0.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -193.9148737351
2 ^1Ag -193.8898989567
3 ^1Ag -193.8371555636
1 ^3Ag -193.9145940122
2 ^3Ag -193.8997324120
3 ^3Ag -193.8854316571
1 ^1B3u -194.2721540583
2 ^1B3u -193.8659561505
3 ^1B3u -193.7607947970
1 ^3B3u -194.2903729015
2 ^3B3u -193.9025535165
3 ^3B3u -193.8719828226
1 ^1B2u -194.2721540583
2 ^1B2u -193.8659561505
3 ^1B2u -193.7607947968
1 ^3B2u -194.2903728919
2 ^3B2u -193.9025545971
3 ^3B2u -193.8609540565
1 ^1B1g -193.8899081971
2 ^1B1g -193.8602779760
3 ^1B1g -193.8371561584
1 ^3B1g -193.9252841496
2 ^3B1g -193.8997316818
3 ^3B1g -193.8826820849
1 ^1B1u -194.2814853555
2 ^1B1u -194.2464721600
3 ^1B1u -193.8074084434
1 ^3B1u -194.3236231488
2 ^3B1u -194.2962858000
3 ^3B1u -193.8345754302
1 ^1B2g -194.2202330704
2 ^1B2g -194.1335145383
3 ^1B2g -193.8819581470
1 ^3B2g -194.2462936579
2 ^3B2g -194.1406770681
3 ^3B2g -193.9002532799
1 ^1B3g -194.2202330704
2 ^1B3g -194.1335145383
3 ^1B3g -193.8819581471
1 ^3B3g -194.2462936579
2 ^3B3g -194.1406770681
3 ^3B3g -193.9002532799
1 ^1Au -194.2814887048
2 ^1Au -194.2760378813
3 ^1Au -193.8330784798
1 ^3Au -194.2963024952
2 ^3Au -194.2736559704
3 ^3Au -193.8586605984
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11811.001 3060.039
Date and time (Linux) : Wed Oct 9 12:04:43 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 16 minutes 52 seconds
Total wall time used in DALTON: 51 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 12:04:43 2019
Host name : nazare073.cluster
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