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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.10000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.489449 0.000000 1.000000 0.000000
IC 9.489449 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53256.94 MHz ( 1.776460 cm-1)
@ Nuclear repulsion energy : 22.272727272727 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
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: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.693184 -1.339667 -0.490421
Huckel EHT eigenvalues for symmetry : 2
-0.636431
Huckel EHT eigenvalues for symmetry : 3
-0.636431
Huckel EHT eigenvalues for symmetry : 5
-15.688804 -0.821373 -0.244149
Huckel EHT eigenvalues for symmetry : 6
-0.380969
Huckel EHT eigenvalues for symmetry : 7
-0.380969
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.663221801 2.48D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012799
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.926012325 3.59D-01 -2.63D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002365
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.933369721 7.76D-02 -7.36D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006607
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.933831675 1.44D-02 -4.62D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006045
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.933849184 1.58D-03 -1.75D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006137
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.933849385 1.10D-04 -2.01D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006127
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.933849386 1.00D-05 -7.58D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006128
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.933849386 1.15D-06 -1.05D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006128
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.933849386 2.41D-07 -1.14D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.933849385538 2.41D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.70812910 -1.42343613 -0.62057671 0.82364261 0.88000956
1.77959841 2.72381722 3.84386159
2 B3u -0.58179576 0.88892462 1.81965949
3 B2u -0.58179576 0.88892462 1.81965949
4 B1g 1.77959841
5 B1u -15.70573395 -0.79569814 0.56668223 1.01917993 1.50652307
2.25496489 3.15508964 4.14410173
6 B2g 0.14132424 1.03684490 2.92100807
7 B3g 0.14132424 1.03684490 2.92100807
8 Au 2.25496489
E(LUMO) : 0.14132424 au (symmetry 7)
- E(HOMO) : -0.58179576 au (symmetry 3)
------------------------------------------
gap : 0.72312000 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.933849385538
@ Nuclear repulsion: 22.272727272727
@ Electronic energy: -131.206576658265
@ Final gradient norm: 0.000000240666
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 -0.0039 -0.0121 -0.3316 -0.2703 0.0000 0.2617
2 N :s 0.0024 0.6630 0.2004 -1.3015 -1.2097 0.0000 0.7202
3 N :s 0.0004 -0.1786 0.2120 1.4046 1.6730 -0.0000 -0.9062
4 N :pz -0.0019 -0.2974 0.6718 0.4267 -0.6865 0.0000 -0.5501
5 N :pz 0.0013 0.0986 -0.0907 -0.8999 0.9124 0.0000 0.7569
6 N :dxx -0.0007 -0.0054 0.0026 -0.0554 -0.0885 -0.3314 0.3518
7 N :dyy -0.0007 -0.0054 0.0026 -0.0554 -0.0885 0.3314 0.3518
8 N :dzz -0.0005 0.0180 -0.0185 -0.1304 -0.0737 0.0000 -0.3250
Orbital 8
1 N :s 0.2844
2 N :s 2.4229
3 N :s -0.5299
4 N :pz -0.1753
5 N :pz 0.0934
6 N :dxx -0.5013
7 N :dyy -0.5013
8 N :dzz -0.5808
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6225 -0.9772 0.3767
2 N :px -0.0167 1.0738 -0.2250
3 N :dxz -0.0456 0.0999 0.5976
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6225 -0.9772 0.3767
2 N :py -0.0167 1.0738 -0.2250
3 N :dyz -0.0456 0.0999 0.5976
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6627
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7076 0.0048 0.0214 -0.1627 0.6688 -0.0000 0.0321
2 N :s 0.0025 0.6728 -0.3682 -0.4203 2.6865 -0.0000 0.2583
3 N :s -0.0013 0.0489 -2.8493 0.9738 -7.4520 0.0000 2.6890
4 N :pz -0.0026 0.3005 0.1964 -1.0464 -0.3823 -0.0000 -1.3704
5 N :pz 0.0018 -0.0390 2.1869 0.7744 2.8629 -0.0000 -0.9485
6 N :dxx -0.0006 0.0019 0.0009 -0.0071 0.1480 -0.3809 -0.2828
7 N :dyy -0.0006 0.0019 0.0009 -0.0071 0.1480 0.3809 -0.2828
8 N :dzz 0.0002 -0.0098 -0.0362 -0.1981 0.0372 -0.0000 0.7666
Orbital 8
1 N :s -0.0638
2 N :s 1.2596
3 N :s 2.7625
4 N :pz 0.5181
5 N :pz -1.3074
6 N :dxx -0.6369
7 N :dyy -0.6369
8 N :dzz -0.6969
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6417 1.0731 -0.2333
2 N :px 0.3286 -1.6130 -0.3173
3 N :dxz 0.0131 0.0460 1.0361
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6417 1.0731 -0.2333
2 N :py 0.3286 -1.6130 -0.3173
3 N :dyz 0.0131 0.0460 1.0361
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7618
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.2718267512873354
Iter. 1: Coupled cluster CC2 energy : -109.2715639186294965
Iter. 2: Coupled cluster CC2 energy : -109.2780413819925514
Iter. 3: Coupled cluster CC2 energy : -109.2790041453311005
Iter. 4: Coupled cluster CC2 energy : -109.2789941398781366
Iter. 5: Coupled cluster CC2 energy : -109.2789981990139978
Iter. 6: Coupled cluster CC2 energy : -109.2789988051425638
Iter. 7: Coupled cluster CC2 energy : -109.2789987973025347
CC2 energy converged to within 0.10D-07 is -109.278998797303
Final 2-norm of the CC vector function: 4.26800685D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9338493855
Total MP2 energy: -109.2718267513
Total CC2 energy: -109.2789987973
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
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 0.9191142380 25.0103706629
2 1.0190001047 27.7284033592
3 1.0430388003 28.3825295403
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.359884559309052
@@ 1 2 -108.259998692593641
@@ 1 3 -108.235959997024082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5484 %
Double Excitation Contribution : 7.4516 %
||T1||/||T2|| : 3.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.940817 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.064377 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.134576 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.134576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7462 %
Double Excitation Contribution : 4.2538 %
||T1||/||T2|| : 4.7443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.903896 |
| 2 2 | 1 1 | 16 | | 0.234079 |
| 3 3 | 1 1 | 18 | | 0.234079 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | -0.051262 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091981 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8467 %
Double Excitation Contribution : 7.1533 %
||T1||/||T2|| : 3.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.266734 |
| 1 1 | 2 3 | 12 | | 0.815118 |
| 2 2 | 1 1 | 16 | | -0.303523 |
| 3 3 | 1 1 | 18 | | -0.303526 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.054626 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.054621 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.075909 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.095560 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.095560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192714
Printed all double excitations greater than 0.053491
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
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 0.8677672165 23.6131471327
2 0.9652595241 26.2660477734
3 0.9959277001 27.1005712922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.411231580813435
@@ 1 2 -108.313739273173397
@@ 1 3 -108.283071097222432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3229 %
Double Excitation Contribution (+/-): 0.5325 % / 1.1446 %
||T1||/||T2|| : 7.6568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.220166 |
| 5 5 | 1 2 | 26 | | 0.931562 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.038671 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.052357 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.038671 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.052357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4764 %
Double Excitation Contribution (+/-): 0.6242 % / 0.8994 %
||T1||/||T2|| : 8.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.543889 |
| 1 1 | 2 3 | 12 | | 0.651973 |
| 2 2 | 1 1 | 16 | | 0.324924 |
| 3 3 | 1 1 | 18 | | 0.324924 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.027938 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.027631 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033066 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.027631 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8531 %
Double Excitation Contribution (+/-): 0.7740 % / 1.3729 %
||T1||/||T2|| : 6.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.801309 |
| 1 1 | 2 3 | 12 | | -0.523989 |
| 5 5 | 1 2 | 26 | | 0.228463 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.030697 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.030697 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.036604 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.044113 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.036604 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.044113 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041103 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.029305
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177820228 14.0895655595
2 1.0148350614 27.6150667659
3 1.0630073429 28.9259012267
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.761216774498436
@@ 2 2 -108.264163735888090
@@ 2 3 -108.215991454366176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7562 %
Double Excitation Contribution : 8.2438 %
||T1||/||T2|| : 3.3362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.950409 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.069554 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.171879 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137806 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4625 %
Double Excitation Contribution : 6.5375 %
||T1||/||T2|| : 3.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.963879 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079777 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.069349 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.087832 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.073290 |
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.053100 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.092290 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.092151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193352
Printed all double excitations greater than 0.051137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0949 %
Double Excitation Contribution : 1.9051 %
||T1||/||T2|| : 7.1756
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 | 7 | | 0.977806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048754 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.029617 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030008 |
| 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.028137 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.034858 |
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.030419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027605
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4170778828 11.3492665145
2 0.9901307084 26.9428271232
3 1.0202538911 27.7625206233
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.861920914498569
@@ 2 2 -108.288868088944014
@@ 2 3 -108.258744906170861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3128 %
Double Excitation Contribution (+/-): 0.4356 % / 1.2516 %
||T1||/||T2|| : 7.6334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.983096 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045939 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.045863 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.061612 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1299 %
Double Excitation Contribution (+/-): 0.5838 % / 1.2863 %
||T1||/||T2|| : 7.2439
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 | 7 | | -0.395098 |
| 1 2 | 2 1 | 8 | | -0.224380 |
| 2 1 | 1 3 | 5 | | -0.873317 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.036655 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.029049 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.041559 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.032612 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.035222 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.034118 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.027554 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.028683 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040414 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1745 %
Double Excitation Contribution (+/-): 0.2064 % / 0.6190 %
||T1||/||T2|| : 10.9610
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 | 7 | | 0.897158 |
| 2 1 | 1 3 | 5 | | -0.418626 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.019373 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.020131 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.018715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018171
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177820228 14.0895655595
2 1.0148350614 27.6150667659
3 1.0630073429 28.9259012267
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.761216774498436
@@ 3 2 -108.264163735888090
@@ 3 3 -108.215991454366190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7562 %
Double Excitation Contribution : 8.2438 %
||T1||/||T2|| : 3.3362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.950409 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.069554 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137806 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.171879 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4625 %
Double Excitation Contribution : 6.5375 %
||T1||/||T2|| : 3.7810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.963879 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.069349 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079777 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.073290 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.087832 |
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.053100 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.092151 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.092290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193352
Printed all double excitations greater than 0.051137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0949 %
Double Excitation Contribution : 1.9051 %
||T1||/||T2|| : 7.1756
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 | 8 | | 0.977806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048754 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.029617 |
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030008 |
| 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.028137 |
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.030419 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.034858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027605
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4170778828 11.3492665145
2 0.9901307084 26.9428271232
3 1.0202538911 27.7625206233
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.861920914498569
@@ 3 2 -108.288868088944000
@@ 3 3 -108.258744906170861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3128 %
Double Excitation Contribution (+/-): 0.4356 % / 1.2516 %
||T1||/||T2|| : 7.6334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.983096 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.061612 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045939 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030795 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.045863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1299 %
Double Excitation Contribution (+/-): 0.5838 % / 1.2863 %
||T1||/||T2|| : 7.2439
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 | 8 | | -0.395098 |
| 1 3 | 2 1 | 9 | | -0.224380 |
| 3 1 | 1 3 | 5 | | -0.873317 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.036655 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.029049 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.035222 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.041559 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.028683 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.034118 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039605 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040414 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.032612 |
| 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.027554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1745 %
Double Excitation Contribution (+/-): 0.2064 % / 0.6190 %
||T1||/||T2|| : 10.9610
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 | 8 | | 0.897158 |
| 3 1 | 1 3 | 5 | | -0.418626 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.019373 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.020131 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.018715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018171
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 1.0591874541 28.8219567634
2 1.0633399430 28.9349517354
3 1.4331746908 38.9986671523
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.219811343221679
@@ 4 2 -108.215658854279241
@@ 4 3 -107.845824106468456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1383 %
Double Excitation Contribution : 6.8617 %
||T1||/||T2|| : 3.6842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.681819 |
| 3 2 | 1 1 | 4 | | 0.681868 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.092969 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.059115 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.070248 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.080352 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.092963 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.080347 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.070242 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.059109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8766 %
Double Excitation Contribution : 6.1234 %
||T1||/||T2|| : 3.9155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.684637 |
| 3 2 | 1 1 | 4 | | 0.684608 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.081141 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.059499 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.063333 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.081141 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.081145 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.081145 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.063336 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.059502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.193780
Printed all double excitations greater than 0.049491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2223 %
Double Excitation Contribution : 93.7777 %
||T1||/||T2|| : 0.2576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.109307 |
| 2 3 | 2 1 | 7 | | -0.138423 |
| 3 2 | 1 1 | 4 | | -0.109302 |
| 3 2 | 2 1 | 5 | | -0.138416 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.519157 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.445686 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.519183 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.445713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.049889
Printed all double excitations greater than 0.193678
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 1.0411861776 28.3321171117
2 1.0631487945 28.9297503198
3 1.4347408228 39.0412837706
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.237812619741788
@@ 4 2 -108.215850002790916
@@ 4 3 -107.844257974514861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4874 %
Double Excitation Contribution (+/-): 0.1970 % / 1.3156 %
||T1||/||T2|| : 8.0692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701273 |
| 3 2 | 1 1 | 4 | | 0.701312 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.039048 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.026222 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.031862 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.032918 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.039045 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.032916 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.031858 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.026219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1523 %
Double Excitation Contribution (+/-): 0.2095 % / 1.6381 %
||T1||/||T2|| : 7.2885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.700064 |
| 3 2 | 1 1 | 4 | | 0.700015 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.047974 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.036146 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.034954 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.047977 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.034957 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.036145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0826 %
Double Excitation Contribution (+/-): 0.0368 % / 80.8806 %
||T1||/||T2|| : 0.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.191410 |
| 2 3 | 2 1 | 7 | | -0.242372 |
| 3 2 | 1 1 | 4 | | 0.191467 |
| 3 2 | 2 1 | 5 | | 0.242455 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.516581 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.370383 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.516412 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.370242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.087367
Printed all double excitations greater than 0.179908
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3699256357 10.0661886025
2 0.5727841826 15.5862504612
3 0.7883636327 21.4524657060
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.909073161589887
@@ 5 2 -108.706214614734691
@@ 5 3 -108.490635164624436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0532 %
Double Excitation Contribution : 1.9468 %
||T1||/||T2|| : 7.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.696343 |
| 7 3 | 1 1 | 22 | | 0.696343 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.031125 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.033996 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033996 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031125 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.033306 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.033948 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.033306 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.033948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7842 %
Double Excitation Contribution : 2.2158 %
||T1||/||T2|| : 6.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.226879 |
| 5 1 | 2 3 | 14 | | 0.216887 |
| 6 2 | 1 1 | 19 | | 0.654677 |
| 7 3 | 1 1 | 22 | | 0.654677 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030961 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.033118 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033118 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030961 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.036108 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1192 %
Double Excitation Contribution : 4.8808 %
||T1||/||T2|| : 4.4146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.950366 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.061148 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.068344 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.097369 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.097369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044185
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2610917151 7.1046669747
2 0.3064234642 8.3382066166
3 0.7250150153 19.7286621387
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.017907082162992
@@ 5 2 -108.972575333055289
@@ 5 3 -108.553983782023749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5811 %
Double Excitation Contribution (+/-): 0.1391 % / 0.2798 %
||T1||/||T2|| : 15.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697024 |
| 7 3 | 1 1 | 22 | | 0.697024 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006752 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005641 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006752 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005641 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004179 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004179 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002717 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002717 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003482 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003482 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003502 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002710 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003552 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012207 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004982 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010607 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005091 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002746 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003262 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004841 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002643 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003222 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005213 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006857 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003080 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.002974 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003502 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.002710 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003552 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002746 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003262 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005213 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006857 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011209 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006843 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010607 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002707 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.002974 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003080 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010352 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005091 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012207 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004982 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004841 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.002643 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003222 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005001 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003304 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005001 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003304 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009142 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003392 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009142 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004221 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003418 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002714 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003128 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003817 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005068 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004872 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004872 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003148 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003833 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004998 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006474 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003345 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003921 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002793 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003901 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008365 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002591 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002980 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009103 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009103 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003194 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002980 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008092 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003688 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009142 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009142 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003392 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004221 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003418 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002714 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004872 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003128 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003817 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005068 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004872 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002980 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003148 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.003833 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004998 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006474 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003901 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008365 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003345 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003921 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002591 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002793 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009103 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002980 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008092 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009103 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003194 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003688 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002710 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002710 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006843 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011209 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.002707 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.002589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5581 %
Double Excitation Contribution (+/-): 0.1092 % / 0.3327 %
||T1||/||T2|| : 15.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.699103 |
| 7 3 | 1 1 | 22 | | -0.699103 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006628 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005877 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006628 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005877 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003790 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003790 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002761 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.002761 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003621 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003621 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003579 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002998 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003463 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012409 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005071 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007393 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012132 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002897 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002717 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003406 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004571 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002873 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003289 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005419 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006887 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003163 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013177 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003056 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003200 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003579 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003463 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002717 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003406 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005419 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006887 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013177 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003200 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.010296 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007393 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003200 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003056 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003163 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006114 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012132 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012409 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.005071 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.002897 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004571 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002873 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003289 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004868 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003299 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004868 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003299 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009174 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003515 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003371 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004440 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003563 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002695 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003160 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003875 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005125 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004658 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003094 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003989 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005016 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006598 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005207 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003391 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003276 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004299 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002741 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003945 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009368 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002881 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002823 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003869 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008816 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003286 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003038 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003973 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002904 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003647 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003371 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009174 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003515 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004440 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003563 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002695 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003160 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003875 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005125 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.004658 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003038 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | 0.003094 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003989 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005207 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.005016 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006598 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003391 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003973 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002904 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003945 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009368 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003276 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004299 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.002741 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.002881 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002823 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003869 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008816 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.003286 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003647 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004635 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004765 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004444 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004772 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004635 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004765 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.010296 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003200 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.006114 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004444 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.002659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.4668 % / 0.9703 %
||T1||/||T2|| : 8.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.975387 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046975 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046975 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.035018 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.035018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3233324537 8.7983236239
2 0.8317572976 22.6332673936
3 1.0226235083 27.8270011867
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.955666343648971
@@ 6 2 -108.447241499734446
@@ 6 3 -108.256375288994406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4131 %
Double Excitation Contribution : 4.5869 %
||T1||/||T2|| : 4.5608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.969589 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.060887 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.120529 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.097715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3987 %
Double Excitation Contribution : 2.6013 %
||T1||/||T2|| : 6.1190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.968758 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.043382 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.040384 |
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.036823 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.048554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3634 %
Double Excitation Contribution : 11.6366 %
||T1||/||T2|| : 2.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.903699 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.233584 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.142463 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.094821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.188004
Printed all double excitations greater than 0.068225
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749552681 7.4819134414
2 0.7848774759 21.3576025550
3 0.9909935139 26.9663052555
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.004043529180336
@@ 6 2 -108.494121321381897
@@ 6 3 -108.288005283432682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.3554 % / 0.8057 %
||T1||/||T2|| : 9.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986370 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022936 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035951 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047614 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3744 %
Double Excitation Contribution (+/-): 0.1466 % / 0.4790 %
||T1||/||T2|| : 12.6035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.946338 |
| 5 2 | 2 1 | 11 | | -0.206476 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.016701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3424 %
Double Excitation Contribution (+/-): 0.2385 % / 1.4191 %
||T1||/||T2|| : 7.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.226353 |
| 6 1 | 1 2 | 4 | | 0.935896 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063187 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.044350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025750
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3233324537 8.7983236239
2 0.8317572976 22.6332673936
3 1.0226235083 27.8270011867
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.955666343648971
@@ 7 2 -108.447241499734446
@@ 7 3 -108.256375288994420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4131 %
Double Excitation Contribution : 4.5869 %
||T1||/||T2|| : 4.5608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.969589 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.060887 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.120529 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.097715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3987 %
Double Excitation Contribution : 2.6013 %
||T1||/||T2|| : 6.1190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.968758 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.043382 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.040384 |
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.036823 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.048554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3634 %
Double Excitation Contribution : 11.6366 %
||T1||/||T2|| : 2.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.903699 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.233584 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.142463 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.188004
Printed all double excitations greater than 0.068225
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749552681 7.4819134414
2 0.7848774759 21.3576025550
3 0.9909935139 26.9663052555
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.004043529180350
@@ 7 2 -108.494121321381897
@@ 7 3 -108.288005283432682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.3554 % / 0.8057 %
||T1||/||T2|| : 9.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986370 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022936 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035951 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035869 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3744 %
Double Excitation Contribution (+/-): 0.1466 % / 0.4790 %
||T1||/||T2|| : 12.6035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.946338 |
| 5 3 | 2 1 | 12 | | -0.206476 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.016701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3424 %
Double Excitation Contribution (+/-): 0.2385 % / 1.4191 %
||T1||/||T2|| : 7.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.226353 |
| 7 1 | 1 2 | 4 | | 0.935896 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063187 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.044350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025750
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3476820873 9.4609108595
2 0.3699255402 10.0661860044
3 1.2112204726 32.9589856422
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.931316710036228
@@ 8 2 -108.909073257066709
@@ 8 3 -108.067778324726504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4665 %
Double Excitation Contribution : 1.5335 %
||T1||/||T2|| : 8.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696878 |
| 7 2 | 1 1 | 4 | | -0.696871 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | 0.005450 |
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007229 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007229 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007541 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007541 |
| 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | -0.005450 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013179 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.011873 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013178 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.011873 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009591 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020606 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.017172 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018602 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020946 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009618 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013885 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006234 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013332 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006844 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006234 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009590 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018600 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020946 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020608 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.017172 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009619 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013333 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006843 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013884 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009772 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006641 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009771 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006642 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.019189 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005731 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019188 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009308 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005567 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.010058 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.006425 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007932 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010598 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010058 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010407 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.006806 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006069 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.005801 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010407 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.006806 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.018726 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.005652 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.005802 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.018726 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006069 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007501 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005731 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019188 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.019188 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009306 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005567 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.006425 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007932 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010597 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010059 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.010058 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006068 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010407 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.006805 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.006805 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.005801 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010407 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.005653 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.018725 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006069 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.005801 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.018725 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007501 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009591 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006811 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009618 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.007157 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014009 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.005956 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.006885 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016324 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009381 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.005780 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006706 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.010585 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016876 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.004981 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.005598 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006811 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009591 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.010585 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.007159 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.005958 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.006885 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016875 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009381 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.005780 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006706 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.005598 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.004982 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009618 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016323 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.004953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution : 1.9469 %
||T1||/||T2|| : 7.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696342 |
| 7 2 | 1 1 | 4 | | 0.696343 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.033306 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.033951 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.033305 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.033951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9571 %
Double Excitation Contribution : 6.0429 %
||T1||/||T2|| : 3.9431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.681611 |
| 7 2 | 2 1 | 5 | | 0.681638 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.073368 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.087172 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.087175 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.073365 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.060272 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.050660 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.060273 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.050661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.049165
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3064234408 8.3382059791
2 0.3439743204 9.3600173901
3 1.1985628267 32.6145535779
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.972575356482977
@@ 8 2 -108.935024476927268
@@ 8 3 -108.080435970573532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5581 %
Double Excitation Contribution (+/-): 0.1092 % / 0.3327 %
||T1||/||T2|| : 15.0103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699097 |
| 7 2 | 1 1 | 4 | | 0.699110 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002760 |
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003621 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003620 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003790 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003790 |
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002761 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006627 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005878 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006627 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005878 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002999 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.009113 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007858 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010690 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009345 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004994 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002914 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006794 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003306 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002914 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003000 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.010295 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010691 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006114 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009345 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.009112 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007858 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006794 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003201 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003306 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004994 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004867 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003299 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004867 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003299 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009174 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003371 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003515 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004441 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003562 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002695 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004658 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003160 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003875 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005124 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003094 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003990 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005016 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006599 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003038 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003974 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002904 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005206 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003392 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004444 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003275 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004297 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002741 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003944 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009367 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.002881 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008816 |
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003286 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002823 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003869 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003648 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003372 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003515 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009175 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004436 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003563 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002695 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003161 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003875 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005125 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004658 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002823 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003094 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003989 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005206 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005016 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006598 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003391 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003869 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003944 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009368 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003276 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004298 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002741 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008816 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.002881 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003038 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002904 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003973 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004444 |
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003286 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003647 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004636 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004766 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003342 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004773 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003463 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005418 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006887 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.002896 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | 0.002718 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003406 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006243 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004570 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.002873 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | 0.003290 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003579 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003782 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003720 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008321 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002794 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003579 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010296 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006114 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003342 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003783 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004635 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004765 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003720 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003463 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.002897 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | 0.002717 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003405 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008320 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003200 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004570 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.002873 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | 0.003289 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002794 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004772 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006242 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005418 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.002659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3969 %
Double Excitation Contribution (+/-): 0.1347 % / 0.4684 %
||T1||/||T2|| : 12.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700097 |
| 7 2 | 1 1 | 4 | | -0.700069 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.016585 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016606 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.016585 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5367 %
Double Excitation Contribution (+/-): 0.2355 % / 1.2279 %
||T1||/||T2|| : 8.2059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.695848 |
| 7 2 | 2 1 | 5 | | 0.695834 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.031304 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.038212 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.038213 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.031303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024194
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2789987973025347
Iter. 1: Coupled cluster CCSD energy : -109.2534887632424727
Iter. 2: Coupled cluster CCSD energy : -109.2639053217582585
Iter. 3: Coupled cluster CCSD energy : -109.2667224999406841
Iter. 4: Coupled cluster CCSD energy : -109.2676917926701350
Iter. 5: Coupled cluster CCSD energy : -109.2678271203893985
Iter. 6: Coupled cluster CCSD energy : -109.2678413456754356
Iter. 7: Coupled cluster CCSD energy : -109.2678454346783070
Iter. 8: Coupled cluster CCSD energy : -109.2678452767981980
Iter. 9: Coupled cluster CCSD energy : -109.2678452402731324
Iter. 10: Coupled cluster CCSD energy : -109.2678451974942675
Iter. 11: Coupled cluster CCSD energy : -109.2678452134717020
Iter. 12: Coupled cluster CCSD energy : -109.2678452154864033
CCSD energy converged to within 0.10D-07 is -109.267845215486
Final 2-norm of the CC vector function: 5.60556696D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2789987973
Total CCSD energy: -109.2678452155
+--------------------------------------------+
! 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: 1995
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 0.6479918665 17.6327556456
2 0.7181106296 19.5407842485
3 0.7496068346 20.3978395823
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.619853348937681
@@ 1 2 -108.549734585843851
@@ 1 3 -108.518238380902247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8014 %
Double Excitation Contribution : 99.1986 %
||T1||/||T2|| : 0.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.018571 |
| 2 2 | 1 1 | 16 | | 0.050812 |
| 2 2 | 2 1 | 17 | | -0.020705 |
| 3 3 | 1 1 | 18 | | 0.050812 |
| 3 3 | 2 1 | 19 | | -0.020705 |
| 5 5 | 1 2 | 26 | | -0.039446 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379317 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379317 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.780773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.017904
Printed all double excitations greater than 0.199197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282003 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564019 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282032 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282011 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564016 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4648 %
Double Excitation Contribution : 99.5352 %
||T1||/||T2|| : 0.0683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.059246 |
| 5 5 | 4 2 | 29 | | -0.028065 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.240138 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.240134 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.638149 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.638140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.013635
Printed all double excitations greater than 0.199535
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.8448056402 22.9883308574
2 0.8630730385 23.4854120527
3 0.9664098228 26.2973489917
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.423039575318313
@@ 1 2 -108.404772176958019
@@ 1 3 -108.301435392715604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4394 %
Double Excitation Contribution (+/-): 60.0897 % / 3.4709 %
||T1||/||T2|| : 0.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.127658 |
| 2 2 | 1 1 | 16 | | -0.327577 |
| 3 3 | 1 1 | 18 | | -0.327577 |
| 5 5 | 1 2 | 26 | | -0.344271 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.758513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.120730
Printed all double excitations greater than 0.159450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0286 %
Double Excitation Contribution (+/-): 1.6020 % / 2.3694 %
||T1||/||T2|| : 4.9173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.268694 |
| 5 5 | 1 2 | 26 | | 0.913297 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.055131 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.055131 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.111278 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.064385 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.064385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2238 %
Double Excitation Contribution (+/-): 0.4889 % / 1.2873 %
||T1||/||T2|| : 7.4363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.613062 |
| 1 1 | 2 3 | 12 | | 0.591987 |
| 2 2 | 1 1 | 16 | | 0.313304 |
| 3 3 | 1 1 | 18 | | 0.313304 |
| 5 5 | 2 2 | 27 | | 0.217394 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030490 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030490 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.038097 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034145 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.029538 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034145 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.029538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026655
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.4944933560 13.4558487006
2 0.7457097298 20.2917939662
3 0.8050026418 21.9052361772
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.773351859440723
@@ 2 2 -108.522135485704496
@@ 2 3 -108.462842573644622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3091 %
Double Excitation Contribution : 19.6909 %
||T1||/||T2|| : 2.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.888503 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.326161 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.161445 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.162177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.179231
Printed all double excitations greater than 0.088749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1729 %
Double Excitation Contribution : 87.8271 %
||T1||/||T2|| : 0.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.070975 |
| 6 5 | 1 2 | 16 | | 0.337982 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.553414 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.217454 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.679374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.069779
Printed all double excitations greater than 0.187432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0478 %
Double Excitation Contribution : 97.9522 %
||T1||/||T2|| : 0.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.043502 |
| 2 1 | 1 3 | 5 | | 0.068855 |
| 6 5 | 1 2 | 16 | | -0.111683 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.453608 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.211150 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.028620
Printed all double excitations greater than 0.197942
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.4096165302 11.1462327813
2 0.6612446655 17.9933826509
3 0.7294910352 19.8504608352
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.858228685314572
@@ 2 2 -108.606600549942627
@@ 2 3 -108.538354180335844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6399 %
Double Excitation Contribution (+/-): 0.2237 % / 2.1365 %
||T1||/||T2|| : 6.4320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979150 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047575 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.033954 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.090843 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031011 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.049605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0423 %
Double Excitation Contribution (+/-): 16.6233 % / 81.3344 %
||T1||/||T2|| : 0.1444
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 | 9 | | -0.031416 |
| 2 1 | 1 3 | 5 | | 0.115304 |
| 2 1 | 2 3 | 6 | | -0.039248 |
| 4 3 | 1 1 | 12 | | 0.031416 |
| 6 5 | 1 2 | 16 | | 0.052064 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.587745 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.396896 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.645971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.028582
Printed all double excitations greater than 0.197947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5228 %
Double Excitation Contribution (+/-): 38.6330 % / 56.8442 %
||T1||/||T2|| : 0.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.207973 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.606003 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.563006 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.465481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.042534
Printed all double excitations greater than 0.195425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.4944933560 13.4558487006
2 0.7457097298 20.2917939662
3 0.8050026418 21.9052361772
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.773351859440737
@@ 3 2 -108.522135485704496
@@ 3 3 -108.462842573644608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3091 %
Double Excitation Contribution : 19.6909 %
||T1||/||T2|| : 2.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.888503 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.161445 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.326161 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.162177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.179231
Printed all double excitations greater than 0.088749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1729 %
Double Excitation Contribution : 87.8271 %
||T1||/||T2|| : 0.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.070975 |
| 7 5 | 1 2 | 16 | | 0.337982 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.553414 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.679374 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.217454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.069779
Printed all double excitations greater than 0.187432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0478 %
Double Excitation Contribution : 97.9522 %
||T1||/||T2|| : 0.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.043502 |
| 3 1 | 1 3 | 5 | | 0.068855 |
| 7 5 | 1 2 | 16 | | -0.111683 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.211150 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.453608 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.028620
Printed all double excitations greater than 0.197942
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.4096165302 11.1462327813
2 0.6612446655 17.9933826509
3 0.7294910352 19.8504608352
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.858228685314572
@@ 3 2 -108.606600549942641
@@ 3 3 -108.538354180335858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6399 %
Double Excitation Contribution (+/-): 0.2237 % / 2.1365 %
||T1||/||T2|| : 6.4320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979150 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.090843 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047575 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031011 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.033954 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.049605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0423 %
Double Excitation Contribution (+/-): 16.6233 % / 81.3344 %
||T1||/||T2|| : 0.1444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.031416 |
| 3 1 | 1 3 | 5 | | 0.115304 |
| 3 1 | 2 3 | 6 | | -0.039248 |
| 4 2 | 1 1 | 7 | | 0.031416 |
| 7 5 | 1 2 | 16 | | 0.052064 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.587745 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.396896 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.645971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.028582
Printed all double excitations greater than 0.197947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5228 %
Double Excitation Contribution (+/-): 38.6330 % / 56.8442 %
||T1||/||T2|| : 0.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.207973 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.563006 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.606003 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.465481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.042534
Printed all double excitations greater than 0.195425
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 0.7181110560 19.5407958509
2 0.7496069149 20.3978417684
3 0.7999630743 21.7681025698
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.549734159462659
@@ 4 2 -108.518238300565088
@@ 4 3 -108.467882141140919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491168 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491169 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491169 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2402 %
Double Excitation Contribution : 99.7598 %
||T1||/||T2|| : 0.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.042593 |
| 8 5 | 1 2 | 9 | | 0.020177 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.345287 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.917567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.009803
Printed all double excitations greater than 0.199760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3037 %
Double Excitation Contribution : 99.6963 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.036958 |
| 2 3 | 2 1 | 7 | | -0.012163 |
| 3 2 | 1 1 | 4 | | 0.036958 |
| 3 2 | 2 1 | 5 | | -0.012163 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.546635 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.426431 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.546635 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.426431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.011021
Printed all double excitations greater than 0.199696
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 0.6483124152 17.6414782189
2 0.7070187996 19.2389601991
3 0.7215420685 19.6341584487
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.619532800255698
@@ 4 2 -108.560826415904074
@@ 4 3 -108.546303147017824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2761 %
Double Excitation Contribution (+/-): 0.0540 % / 99.6699 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.035705 |
| 3 2 | 1 1 | 4 | | 0.035705 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498921 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.477809 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498921 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.477809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.010509
Printed all double excitations greater than 0.199724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0344 %
Double Excitation Contribution (+/-): 0.1428 % / 98.8228 %
||T1||/||T2|| : 0.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.068422 |
| 2 3 | 2 1 | 7 | | 0.022150 |
| 3 2 | 1 1 | 4 | | 0.068422 |
| 3 2 | 2 1 | 5 | | -0.022150 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.509790 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.461256 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.509790 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.461256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.020342
Printed all double excitations greater than 0.198963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0564 %
Double Excitation Contribution (+/-): 0.5837 % / 99.3600 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.015342 |
| 2 3 | 2 1 | 7 | | 0.006816 |
| 3 2 | 1 1 | 4 | | 0.015342 |
| 3 2 | 2 1 | 5 | | -0.006816 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.346501 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.905523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.004748
Printed all double excitations greater than 0.199944
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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 0.3537151330 9.6250783852
2 0.5751913489 15.6517527901
3 0.7933562803 21.5883225592
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.914130082477740
@@ 5 2 -108.692653866552064
@@ 5 3 -108.474488935165368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6443 %
Double Excitation Contribution : 3.3557 %
||T1||/||T2|| : 5.3666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690875 |
| 7 3 | 1 1 | 22 | | 0.690875 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039705 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039592 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039592 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039705 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.047920 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.059875 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047920 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.059875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0615 %
Double Excitation Contribution : 2.9385 %
||T1||/||T2|| : 5.7472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.239698 |
| 5 1 | 2 3 | 14 | | 0.231992 |
| 6 2 | 1 1 | 19 | | 0.645889 |
| 7 3 | 1 1 | 22 | | 0.645889 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.051919 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040780 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.051919 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.040780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5579 %
Double Excitation Contribution : 6.4421 %
||T1||/||T2|| : 3.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.937515 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076382 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.066458 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090165 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090165 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069471 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.053558 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069471 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.053558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193451
Printed all double excitations greater than 0.050762
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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 0.2382917310 6.4842478471
2 0.2910832546 7.9207782770
3 0.7173605166 19.5203726333
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.029553484456130
@@ 5 2 -108.976761960924634
@@ 5 3 -108.550484698920485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5094 %
Double Excitation Contribution (+/-): 0.1347 % / 0.3559 %
||T1||/||T2|| : 14.2415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.696532 |
| 7 3 | 1 1 | 22 | | 0.696532 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006915 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005682 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006915 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005682 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004743 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004743 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002920 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002920 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003709 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003709 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003313 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003472 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002938 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008668 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006774 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003368 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002871 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003310 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005599 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003461 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003653 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005873 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008086 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003313 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003472 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002871 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003310 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005873 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008086 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010996 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002938 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006771 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006774 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010158 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.008668 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003368 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005599 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003461 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003653 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005543 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003536 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005543 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003536 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003428 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010921 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004070 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010921 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005217 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003430 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003873 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004681 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003496 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004443 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.006009 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006599 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003284 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006599 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002950 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003804 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004398 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006186 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002857 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003182 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003732 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004679 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003540 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013385 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003104 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003942 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002919 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003329 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011222 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011222 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003020 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002902 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003329 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007987 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004833 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010921 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003428 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010921 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004070 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005217 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003430 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003873 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006599 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003496 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004443 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006009 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004681 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006599 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003284 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002857 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003329 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002950 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.003804 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004398 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006186 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013385 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003732 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004679 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002919 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.003182 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003540 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011222 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003104 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.003942 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003329 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007987 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003020 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011222 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002902 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004833 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006771 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010996 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.002802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4657 %
Double Excitation Contribution (+/-): 0.0818 % / 0.4524 %
||T1||/||T2|| : 13.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698532 |
| 7 3 | 1 1 | 22 | | -0.698532 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006823 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005744 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006823 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005744 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004471 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.004471 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.003097 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.003097 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.004072 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.004072 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003969 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002946 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003859 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008206 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010767 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013730 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003037 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003886 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003709 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005285 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003638 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003786 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005670 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008084 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014447 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002944 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003183 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003969 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002946 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003859 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003709 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005670 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008084 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014447 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003183 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005195 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010767 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.002944 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003519 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013730 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.008206 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003037 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003886 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005285 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003638 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003786 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005442 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003443 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005442 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003443 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003547 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011123 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004135 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003307 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005060 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003755 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003894 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004800 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003593 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004511 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005958 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006398 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003298 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003829 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003959 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006045 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.006270 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004029 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003309 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003415 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004940 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003423 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013989 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003094 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004010 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003206 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011021 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003016 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003529 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004151 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003060 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004762 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003307 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003547 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011123 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.004135 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005060 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003755 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003894 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003593 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004511 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005958 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004800 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006398 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003298 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003529 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003829 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.006270 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003959 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006045 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004029 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004151 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003060 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.013989 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003415 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004940 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003309 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003423 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003094 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004010 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003206 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.003016 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011021 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004762 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004816 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006337 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002938 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003661 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004490 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004406 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006892 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003381 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006337 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002938 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003661 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005195 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004490 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003381 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003519 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004406 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.002924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0705 %
Double Excitation Contribution (+/-): 0.2560 % / 2.6734 %
||T1||/||T2|| : 5.7564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.962208 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045370 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045370 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.083421 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.083421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.3210969760 8.7374931829
2 0.8055108015 21.9190639042
3 0.8632847897 23.4911740963
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.946748239475724
@@ 6 2 -108.462334414012375
@@ 6 3 -108.404560425744819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1480 %
Double Excitation Contribution : 5.8520 %
||T1||/||T2|| : 4.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.962939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054268 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.152765 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093864 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8367 %
Double Excitation Contribution : 12.1633 %
||T1||/||T2|| : 2.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.888564 |
| 6 1 | 1 2 | 4 | | 0.235681 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.242710 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.104274 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.106587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.187442
Printed all double excitations greater than 0.069752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2365 %
Double Excitation Contribution : 54.7635 %
||T1||/||T2|| : 0.9089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.361126 |
| 6 1 | 1 2 | 4 | | 0.542776 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.514683 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.181493 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.440465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.134516
Printed all double excitations greater than 0.148005
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.2702623983 7.3542139589
2 0.7639390440 20.7878388406
3 0.8174884689 22.2449928155
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.997582817140881
@@ 6 2 -108.503906171438885
@@ 6 3 -108.450356746546973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7682 %
Double Excitation Contribution (+/-): 0.2299 % / 1.0019 %
||T1||/||T2|| : 8.9546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.985334 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022627 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033824 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054946 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029321 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0417 %
Double Excitation Contribution (+/-): 0.1834 % / 1.7749 %
||T1||/||T2|| : 7.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.937990 |
| 5 2 | 2 1 | 11 | | -0.216885 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.078786 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.063647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9250 %
Double Excitation Contribution (+/-): 10.7058 % / 62.3691 %
||T1||/||T2|| : 0.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.105281 |
| 6 1 | 1 2 | 4 | | 0.490617 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.450954 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.316890 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.103779
Printed all double excitations greater than 0.170968
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.3210969760 8.7374931829
2 0.8055108015 21.9190639042
3 0.8632847897 23.4911740963
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.946748239475724
@@ 7 2 -108.462334414012375
@@ 7 3 -108.404560425744833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1480 %
Double Excitation Contribution : 5.8520 %
||T1||/||T2|| : 4.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.962939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054268 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.152765 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093864 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8367 %
Double Excitation Contribution : 12.1633 %
||T1||/||T2|| : 2.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.888564 |
| 7 1 | 1 2 | 4 | | 0.235681 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.242710 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.106587 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.104274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.187442
Printed all double excitations greater than 0.069752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2365 %
Double Excitation Contribution : 54.7635 %
||T1||/||T2|| : 0.9089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.361126 |
| 7 1 | 1 2 | 4 | | 0.542776 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.514683 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.181493 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.440465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.134516
Printed all double excitations greater than 0.148005
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.2702623983 7.3542139589
2 0.7639390440 20.7878388406
3 0.8174884689 22.2449928155
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.997582817140881
@@ 7 2 -108.503906171438885
@@ 7 3 -108.450356746546973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7682 %
Double Excitation Contribution (+/-): 0.2299 % / 1.0019 %
||T1||/||T2|| : 8.9546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.985334 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022627 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033824 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029321 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054946 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0417 %
Double Excitation Contribution (+/-): 0.1834 % / 1.7749 %
||T1||/||T2|| : 7.0756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.937990 |
| 5 3 | 2 1 | 12 | | -0.216885 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.078786 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.063647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9250 %
Double Excitation Contribution (+/-): 10.7058 % / 62.3691 %
||T1||/||T2|| : 0.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.105281 |
| 7 1 | 1 2 | 4 | | 0.490617 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.450954 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.316890 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.103779
Printed all double excitations greater than 0.170968
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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 0.3364686378 9.1557773777
2 0.3537150712 9.6250767043
3 1.0061842639 27.3796665901
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.931376577688710
@@ 8 2 -108.914130144247537
@@ 8 3 -108.261660951620300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8927 %
Double Excitation Contribution : 2.1073 %
||T1||/||T2|| : 6.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.694536 |
| 7 2 | 1 1 | 4 | | -0.694536 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007626 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007626 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008243 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008243 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012963 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.011068 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012963 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.011068 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012276 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007413 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.023076 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.016052 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.019939 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021457 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013904 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016135 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014863 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006053 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012276 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007413 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.019939 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021457 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.023077 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.016052 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013904 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014863 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006053 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016135 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.010437 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006625 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.010438 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006625 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021682 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007343 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021683 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009620 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005845 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007855 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.012978 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.006994 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009278 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011631 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.012978 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012619 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008215 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006754 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006004 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012619 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008215 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022622 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007171 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006004 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022622 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006754 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010044 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007343 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021682 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021683 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009620 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005845 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007855 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.006994 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009278 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011631 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.012978 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.012978 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006754 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012619 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008215 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008215 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006004 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012619 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007171 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022622 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006754 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006004 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022622 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010044 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012276 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.009127 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.012867 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013904 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.008142 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015922 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007413 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006529 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007338 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019329 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010606 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006831 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007524 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.005990 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018272 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007210 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020602 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007413 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.009128 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.012867 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.005990 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012276 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018272 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.008143 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006530 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007339 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020602 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010606 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006831 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007524 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007210 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013904 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019329 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.005807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6443 %
Double Excitation Contribution : 3.3557 %
||T1||/||T2|| : 5.3666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690876 |
| 7 2 | 1 1 | 4 | | 0.690876 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.047920 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.059877 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.047920 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.059877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution : 99.9710 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.011894 |
| 7 2 | 1 1 | 4 | | -0.011894 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.684467 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.684466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.003405
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
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 0.2910836886 7.9207900881
2 0.3255313513 8.8581586723
3 0.8252445019 22.4560452081
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.976761526873531
@@ 8 2 -108.942313864198724
@@ 8 3 -108.442600713597301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4657 %
Double Excitation Contribution (+/-): 0.0818 % / 0.4524 %
||T1||/||T2|| : 13.6447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698533 |
| 7 2 | 1 1 | 4 | | 0.698531 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.003097 |
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.004072 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.004072 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.004472 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.004472 |
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.003097 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006823 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005743 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006823 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005743 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002946 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.007479 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006891 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.011492 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008675 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004586 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007760 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.002946 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005195 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.011492 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003519 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008675 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.007480 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006891 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007760 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004586 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005442 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003443 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005442 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003443 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011123 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003547 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003307 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.004135 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005060 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003894 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006399 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003593 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004511 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005959 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004799 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003298 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003830 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.003959 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006045 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003528 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004151 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003060 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.006270 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.004030 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | 0.003308 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004406 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003415 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004940 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003423 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013985 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003094 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004009 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011022 |
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003016 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003206 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003834 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004762 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003547 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003307 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.004135 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011123 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005060 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003895 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004798 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003593 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004511 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005959 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003298 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006399 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003206 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003830 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.006270 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.003959 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006045 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.004030 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003834 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013987 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003415 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004940 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003423 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011022 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003094 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004009 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | 0.003308 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003528 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003060 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004151 |
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003016 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004406 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004762 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004816 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006337 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.003764 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005674 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006892 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003859 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005670 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008084 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002939 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003662 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003037 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003709 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006480 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005285 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003638 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | 0.003786 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003970 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006219 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003886 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010067 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002939 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003662 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003970 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005195 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.003764 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003519 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005674 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004816 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006337 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006219 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003858 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003036 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003709 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010067 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005286 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003638 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | 0.003786 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003886 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006892 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006480 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005670 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.002924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1029 % / 0.8200 %
||T1||/||T2|| : 10.3607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698574 |
| 7 2 | 1 1 | 4 | | -0.698574 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.024195 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.030109 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.024195 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.030109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4264 %
Double Excitation Contribution (+/-): 0.3430 % / 98.2305 %
||T1||/||T2|| : 0.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.063170 |
| 8 1 | 1 3 | 3 | | 0.101048 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690624 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.023887
Printed all double excitations greater than 0.198568
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2678452154864033
Iter. 1: Coupled cluster CC3 energy : -109.2845897931282906
Iter. 2: Coupled cluster CC3 energy : -109.2825592244767421
Iter. 3: Coupled cluster CC3 energy : -109.2831470869166566
Iter. 4: Coupled cluster CC3 energy : -109.2831919018311027
Iter. 5: Coupled cluster CC3 energy : -109.2832035358535734
Iter. 6: Coupled cluster CC3 energy : -109.2832110672007815
Iter. 7: Coupled cluster CC3 energy : -109.2832132746785021
Iter. 8: Coupled cluster CC3 energy : -109.2832138044506110
Iter. 9: Coupled cluster CC3 energy : -109.2832138278104281
Iter. 10: Coupled cluster CC3 energy : -109.2832138341573227
CC3 energy converged to within 0.10D-07 is -109.283213834157
Final 2-norm of the CC vector function: 2.24913662D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2678452155
Total CC3 energy: -109.2832138342
+--------------------------------------------+
! 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: 1995
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= 0.749607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5770154610 15.7013894057
2 0.6534472935 17.7812053653
3 0.6551009857 17.8262046182
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.706198373109771
@@ 1 2 -108.629766540623351
@@ 1 3 -108.628112848456283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5374 %
Double Excitation Contribution : 99.4626 %
||T1||/||T2|| : 0.0735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.018552 |
| 2 2 | 1 1 | 16 | | 0.042782 |
| 2 2 | 2 1 | 17 | | -0.018338 |
| 3 3 | 1 1 | 18 | | 0.042782 |
| 3 3 | 2 1 | 19 | | -0.018338 |
| 5 5 | 1 2 | 26 | | -0.025877 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374067 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374067 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.014661
Printed all double excitations greater than 0.199462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3146 %
Double Excitation Contribution : 99.6854 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.050151 |
| 5 5 | 4 2 | 29 | | -0.020769 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648978 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.011218
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282325 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564654 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282328 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282324 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564653 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.655101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579159 15.759717
2 0.656764 17.871465
3 0.657001 17.877917
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= 0.657001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579119 15.758639
2 0.656702 17.869771
3 0.656965 17.876916
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.626249223921477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5433 %
Double Excitation Contribution : 99.4567 %
||T1||/||T2|| : 0.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.018533 |
| 2 2 | 1 1 | 16 | | 0.042990 |
| 2 2 | 2 1 | 17 | | -0.018401 |
| 3 3 | 1 1 | 18 | | 0.042990 |
| 3 3 | 2 1 | 19 | | -0.018401 |
| 5 5 | 1 2 | 26 | | -0.026242 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374061 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374061 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.014742
Printed all double excitations greater than 0.199456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3192 %
Double Excitation Contribution : 99.6808 %
||T1||/||T2|| : 0.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.050406 |
| 5 5 | 4 2 | 29 | | -0.021129 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648488 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.011300
Printed all double excitations greater than 0.199681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282310 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564622 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282311 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282311 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564622 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.656702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579126 15.758809
2 0.656712 17.870038
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.626502001687385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5433 %
Double Excitation Contribution : 99.4567 %
||T1||/||T2|| : 0.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.018533 |
| 2 2 | 1 1 | 16 | | 0.042990 |
| 2 2 | 2 1 | 17 | | -0.018401 |
| 3 3 | 1 1 | 18 | | 0.042990 |
| 3 3 | 2 1 | 19 | | -0.018401 |
| 5 5 | 1 2 | 26 | | -0.026242 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374061 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374061 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.014742
Printed all double excitations greater than 0.199456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3192 %
Double Excitation Contribution : 99.6808 %
||T1||/||T2|| : 0.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.050406 |
| 5 5 | 4 2 | 29 | | -0.021129 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648488 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.011300
Printed all double excitations greater than 0.199681
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580798 15.804314
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580765 15.803407
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.702449296665279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5478 %
Double Excitation Contribution : 99.4522 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.018516 |
| 2 2 | 1 1 | 16 | | 0.043147 |
| 2 2 | 2 1 | 17 | | -0.018450 |
| 3 3 | 1 1 | 18 | | 0.043147 |
| 3 3 | 2 1 | 19 | | -0.018450 |
| 5 5 | 1 2 | 26 | | -0.026523 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374090 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374090 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.014803
Printed all double excitations greater than 0.199451
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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= 0.966410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7553024346 20.5528247438
2 0.8565595372 23.3081706644
3 0.9609465740 26.1486864293
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.527911399513897
@@ 1 2 -108.426654296996588
@@ 1 3 -108.322267260195332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0977 %
Double Excitation Contribution (+/-): 89.7703 % / 4.1320 %
||T1||/||T2|| : 0.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.153789 |
| 2 2 | 2 1 | 17 | | 0.063900 |
| 3 3 | 1 1 | 18 | | -0.153789 |
| 3 3 | 2 1 | 19 | | 0.063900 |
| 5 5 | 1 2 | 26 | | -0.069061 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.049387
Printed all double excitations greater than 0.193806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4519 %
Double Excitation Contribution (+/-): 0.3625 % / 4.1857 %
||T1||/||T2|| : 4.5812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.269721 |
| 5 5 | 1 2 | 26 | | 0.904820 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079616 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079616 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.095315 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.095315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6206 %
Double Excitation Contribution (+/-): 0.4697 % / 1.9097 %
||T1||/||T2|| : 6.4052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.552764 |
| 1 1 | 2 3 | 12 | | 0.622435 |
| 2 2 | 1 1 | 16 | | 0.328030 |
| 3 3 | 1 1 | 18 | | 0.328030 |
| 5 5 | 2 2 | 27 | | 0.229999 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.055050 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.055050 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034026 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.034824 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034026 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.034824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030851
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= 0.960947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755487 20.557860
2 0.856552 23.307977
3 0.960956 26.148951
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.322257549470308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1181 %
Double Excitation Contribution (+/-): 89.7511 % / 4.1309 %
||T1||/||T2|| : 0.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.154090 |
| 2 2 | 2 1 | 17 | | 0.063929 |
| 3 3 | 1 1 | 18 | | -0.154090 |
| 3 3 | 2 1 | 19 | | 0.063929 |
| 5 5 | 1 2 | 26 | | -0.069119 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.049469
Printed all double excitations greater than 0.193785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4520 %
Double Excitation Contribution (+/-): 0.3626 % / 4.1854 %
||T1||/||T2|| : 4.5812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.269704 |
| 5 5 | 1 2 | 26 | | 0.904832 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079606 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079606 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.095318 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.095318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6215 %
Double Excitation Contribution (+/-): 0.4697 % / 1.9088 %
||T1||/||T2|| : 6.4065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.552764 |
| 1 1 | 2 3 | 12 | | 0.622491 |
| 2 2 | 1 1 | 16 | | 0.328000 |
| 3 3 | 1 1 | 18 | | 0.328000 |
| 5 5 | 2 2 | 27 | | 0.229976 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.055026 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.055026 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034021 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.034815 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034021 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.034815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030845
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= 0.856552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758883 20.650251
2 0.856869 23.316596
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= 0.856869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.758874 20.650015
2 0.856870 23.316610
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.426344140516761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5075 %
Double Excitation Contribution (+/-): 89.3800 % / 4.1125 %
||T1||/||T2|| : 0.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.159788 |
| 2 2 | 2 1 | 17 | | 0.064420 |
| 3 3 | 1 1 | 18 | | -0.159788 |
| 3 3 | 2 1 | 19 | | 0.064420 |
| 5 5 | 1 2 | 26 | | -0.070127 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.924606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.051019
Printed all double excitations greater than 0.193383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5539 %
Double Excitation Contribution (+/-): 0.3636 % / 4.0825 %
||T1||/||T2|| : 4.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.269668 |
| 5 5 | 1 2 | 26 | | 0.905442 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.078579 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.078579 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.093686 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.093686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042171
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.758874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761840 20.730719
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761765 20.728682
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.521448781680547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8581 %
Double Excitation Contribution (+/-): 89.0458 % / 4.0960 %
||T1||/||T2|| : 0.2714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.164751 |
| 2 2 | 2 1 | 17 | | 0.064834 |
| 3 3 | 1 1 | 18 | | -0.164751 |
| 3 3 | 2 1 | 19 | | 0.064834 |
| 5 5 | 1 2 | 26 | | -0.071039 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.922847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.052376
Printed all double excitations greater than 0.193020
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.805003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4784043383 13.0180442577
2 0.6565514023 17.8656724616
3 0.7146783995 19.4473885167
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.804809495840175
@@ 2 2 -108.626662431855451
@@ 2 3 -108.568535434609132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7267 %
Double Excitation Contribution : 33.2733 %
||T1||/||T2|| : 1.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.809162 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.433866 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.207552 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.243319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.163373
Printed all double excitations greater than 0.115366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6329 %
Double Excitation Contribution : 77.3671 %
||T1||/||T2|| : 0.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.469497 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.430088 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.272775 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.680706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.095148
Printed all double excitations greater than 0.175917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1437 %
Double Excitation Contribution : 97.8563 %
||T1||/||T2|| : 0.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.043700 |
| 6 5 | 1 2 | 16 | | -0.134362 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.454832 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.237870 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.029283
Printed all double excitations greater than 0.197845
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= 0.714678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479183 13.039231
2 0.659327 17.941211
3 0.717554 19.525638
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= 0.717554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479157 13.038528
2 0.659250 17.939094
3 0.717466 19.523234
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.565748154495168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.3455 %
Double Excitation Contribution : 32.6545 %
||T1||/||T2|| : 1.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.812954 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.429548 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.205614 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.240200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.164129
Printed all double excitations greater than 0.114288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0805 %
Double Excitation Contribution : 77.9195 %
||T1||/||T2|| : 0.5323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.463607 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.436530 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.271061 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.681169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.093980
Printed all double excitations greater than 0.176544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1365 %
Double Excitation Contribution : 97.8635 %
||T1||/||T2|| : 0.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.044364 |
| 6 5 | 1 2 | 16 | | -0.133731 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.455500 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.236764 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.029234
Printed all double excitations greater than 0.197852
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= 0.659250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479633 13.051475
2 0.660949 17.985328
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= 0.660949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479618 13.051080
2 0.660910 17.984264
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.622304272497772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7164 %
Double Excitation Contribution : 32.2836 %
||T1||/||T2|| : 1.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.815218 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.426930 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.204502 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.238264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.164580
Printed all double excitations greater than 0.113637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7544 %
Double Excitation Contribution : 78.2456 %
||T1||/||T2|| : 0.5273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.460091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.440316 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.269983 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.681430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.093283
Printed all double excitations greater than 0.176913
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480967 13.087771
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480957 13.087518
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.802256385306634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7677 %
Double Excitation Contribution : 31.2323 %
||T1||/||T2|| : 1.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.821602 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.419437 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.201300 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.232698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.165853
Printed all double excitations greater than 0.111772
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 0.729491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4068277865 11.0703472047
2 0.5719889133 15.5646100827
3 0.6278637789 17.0850425202
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.876386047695974
@@ 2 2 -108.711224920892192
@@ 2 3 -108.655350055218577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3519 %
Double Excitation Contribution (+/-): 0.2679 % / 3.3802 %
||T1||/||T2|| : 5.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.972580 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052606 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038859 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.124093 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.076540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6740 %
Double Excitation Contribution (+/-): 21.0955 % / 77.2305 %
||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 | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.028470 |
| 2 1 | 1 3 | 5 | | 0.089535 |
| 2 1 | 2 3 | 6 | | -0.034919 |
| 4 3 | 1 1 | 12 | | 0.028470 |
| 6 5 | 1 2 | 16 | | 0.073308 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591659 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.449025 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.602456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.025876
Printed all double excitations greater than 0.198319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4359 %
Double Excitation Contribution (+/-): 35.3878 % / 55.1763 %
||T1||/||T2|| : 0.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.303366 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.582885 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.512275 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.512025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.061436
Printed all double excitations greater than 0.190330
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= 0.627864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407069 11.076907
2 0.575197 15.651904
3 0.631613 17.187067
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= 0.631613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407073 11.077007
2 0.575083 15.648794
3 0.631480 17.183457
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= 0.631480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407072 11.077003
2 0.575087 15.648903
3 0.631485 17.183585
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.651728671550643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4207 %
Double Excitation Contribution (+/-): 0.2662 % / 3.3131 %
||T1||/||T2|| : 5.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.972937 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052274 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038695 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122525 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.075306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6883 %
Double Excitation Contribution (+/-): 20.7757 % / 77.5360 %
||T1||/||T2|| : 0.1310
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 | 9 | | -0.028559 |
| 2 1 | 1 3 | 5 | | 0.090365 |
| 2 1 | 2 3 | 6 | | -0.034952 |
| 4 3 | 1 1 | 12 | | 0.028559 |
| 6 5 | 1 2 | 16 | | 0.073145 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591325 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445538 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.606015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.025987
Printed all double excitations greater than 0.198305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1042 %
Double Excitation Contribution (+/-): 35.6554 % / 55.2405 %
||T1||/||T2|| : 0.3165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.297963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584970 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.515712 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.509191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.060346
Printed all double excitations greater than 0.190679
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= 0.575087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407192 11.080254
2 0.576771 15.694750
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= 0.576771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407195 11.080336
2 0.576723 15.693426
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.706491040006867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4551 %
Double Excitation Contribution (+/-): 0.2655 % / 3.2794 %
||T1||/||T2|| : 5.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.973116 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052135 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038643 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.121725 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.074658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6955 %
Double Excitation Contribution (+/-): 20.6115 % / 77.6930 %
||T1||/||T2|| : 0.1313
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 | 9 | | -0.028608 |
| 2 1 | 1 3 | 5 | | 0.090790 |
| 2 1 | 2 3 | 6 | | -0.034986 |
| 4 3 | 1 1 | 12 | | 0.028608 |
| 6 5 | 1 2 | 16 | | 0.073027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591231 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.443735 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.607781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.026042
Printed all double excitations greater than 0.198297
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407567 11.090464
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407568 11.090479
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.875646199889076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5498 %
Double Excitation Contribution (+/-): 0.2633 % / 3.1869 %
||T1||/||T2|| : 5.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.973608 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051676 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038440 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.119529 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.072894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.037149
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.805003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4784043383 13.0180442577
2 0.6565514023 17.8656724616
3 0.7146783995 19.4473885167
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.804809495840189
@@ 3 2 -108.626662431855451
@@ 3 3 -108.568535434609132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7267 %
Double Excitation Contribution : 33.2733 %
||T1||/||T2|| : 1.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.809162 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.207552 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.433866 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.243319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.163373
Printed all double excitations greater than 0.115366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6329 %
Double Excitation Contribution : 77.3671 %
||T1||/||T2|| : 0.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.469497 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.430088 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.680706 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.272775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.095148
Printed all double excitations greater than 0.175917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1437 %
Double Excitation Contribution : 97.8563 %
||T1||/||T2|| : 0.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.043700 |
| 7 5 | 1 2 | 16 | | -0.134362 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.237870 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.454832 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.029283
Printed all double excitations greater than 0.197845
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= 0.714678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479183 13.039231
2 0.659327 17.941211
3 0.717554 19.525638
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= 0.717554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479157 13.038528
2 0.659250 17.939094
3 0.717466 19.523234
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.565748154495168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.3455 %
Double Excitation Contribution : 32.6545 %
||T1||/||T2|| : 1.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.812954 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.205614 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.429548 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.240200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.164129
Printed all double excitations greater than 0.114288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0805 %
Double Excitation Contribution : 77.9195 %
||T1||/||T2|| : 0.5323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.463607 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.436530 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.681169 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.271061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.093980
Printed all double excitations greater than 0.176544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1365 %
Double Excitation Contribution : 97.8635 %
||T1||/||T2|| : 0.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.044364 |
| 7 5 | 1 2 | 16 | | -0.133731 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.236764 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.455500 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.029234
Printed all double excitations greater than 0.197852
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= 0.659250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479633 13.051475
2 0.660949 17.985328
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= 0.660949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479618 13.051080
2 0.660910 17.984264
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.622304272497772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7164 %
Double Excitation Contribution : 32.2836 %
||T1||/||T2|| : 1.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.815218 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204502 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.426930 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.238264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.164580
Printed all double excitations greater than 0.113637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7544 %
Double Excitation Contribution : 78.2456 %
||T1||/||T2|| : 0.5273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.460091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.440316 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.681430 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.269983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.093283
Printed all double excitations greater than 0.176913
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480967 13.087771
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480957 13.087518
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.802256385306634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7677 %
Double Excitation Contribution : 31.2323 %
||T1||/||T2|| : 1.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.821602 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.201300 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.419437 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.232698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.165853
Printed all double excitations greater than 0.111772
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 0.729491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4068277865 11.0703472047
2 0.5719889133 15.5646100827
3 0.6278637789 17.0850425202
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.876386047695974
@@ 3 2 -108.711224920892192
@@ 3 3 -108.655350055218577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3519 %
Double Excitation Contribution (+/-): 0.2679 % / 3.3802 %
||T1||/||T2|| : 5.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.972580 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.124093 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052606 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038859 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.076540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6740 %
Double Excitation Contribution (+/-): 21.0955 % / 77.2305 %
||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 | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.028470 |
| 3 1 | 1 3 | 5 | | 0.089535 |
| 3 1 | 2 3 | 6 | | -0.034919 |
| 4 2 | 1 1 | 7 | | 0.028470 |
| 7 5 | 1 2 | 16 | | 0.073308 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591659 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.449025 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.602456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.025876
Printed all double excitations greater than 0.198319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4359 %
Double Excitation Contribution (+/-): 35.3878 % / 55.1763 %
||T1||/||T2|| : 0.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.303366 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.512275 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.582885 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.512025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.061436
Printed all double excitations greater than 0.190330
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= 0.627864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407069 11.076907
2 0.575197 15.651904
3 0.631613 17.187067
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= 0.631613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407073 11.077007
2 0.575083 15.648794
3 0.631480 17.183457
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= 0.631480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407072 11.077003
2 0.575087 15.648903
3 0.631485 17.183585
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.651728671550643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4207 %
Double Excitation Contribution (+/-): 0.2662 % / 3.3131 %
||T1||/||T2|| : 5.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.972937 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122525 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052274 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038695 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.075306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6883 %
Double Excitation Contribution (+/-): 20.7757 % / 77.5360 %
||T1||/||T2|| : 0.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.028559 |
| 3 1 | 1 3 | 5 | | 0.090365 |
| 3 1 | 2 3 | 6 | | -0.034952 |
| 4 2 | 1 1 | 7 | | 0.028559 |
| 7 5 | 1 2 | 16 | | 0.073145 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591325 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445538 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.606015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.025987
Printed all double excitations greater than 0.198305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1042 %
Double Excitation Contribution (+/-): 35.6554 % / 55.2405 %
||T1||/||T2|| : 0.3165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.297963 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.515712 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584970 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.509191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.060346
Printed all double excitations greater than 0.190679
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= 0.575087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407192 11.080254
2 0.576771 15.694750
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= 0.576771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407195 11.080336
2 0.576723 15.693426
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.706491040006867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4551 %
Double Excitation Contribution (+/-): 0.2655 % / 3.2794 %
||T1||/||T2|| : 5.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.973116 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.121725 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052135 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038643 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.074658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6955 %
Double Excitation Contribution (+/-): 20.6115 % / 77.6930 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.028608 |
| 3 1 | 1 3 | 5 | | 0.090790 |
| 3 1 | 2 3 | 6 | | -0.034986 |
| 4 2 | 1 1 | 7 | | 0.028608 |
| 7 5 | 1 2 | 16 | | 0.073027 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591231 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.443735 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.607781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.026042
Printed all double excitations greater than 0.198297
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407567 11.090464
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407568 11.090479
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.875646199889076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5498 %
Double Excitation Contribution (+/-): 0.2633 % / 3.1869 %
||T1||/||T2|| : 5.2900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.973608 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.119529 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051676 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038440 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.072894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.037149
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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= 0.799963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6515697443 17.7301146513
2 0.6540436595 17.7974333082
3 0.7240208548 19.7016096571
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.631644089872054
@@ 4 2 -108.629170174675664
@@ 4 3 -108.559192979317686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1607 %
Double Excitation Contribution : 99.8393 %
||T1||/||T2|| : 0.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.035895 |
| 8 5 | 1 2 | 9 | | 0.014759 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.277327 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.932086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.008018
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491601 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491601 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491601 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0164 %
Double Excitation Contribution : 99.9836 %
||T1||/||T2|| : 0.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.005906 |
| 3 2 | 1 1 | 4 | | 0.005906 |
| 8 5 | 1 2 | 9 | | -0.008612 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.454294 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.511432 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.454294 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.511432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.002560
Printed all double excitations greater than 0.199984
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= 0.724021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654371 17.806340
2 0.655626 17.840482
3 0.726068 19.757322
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= 0.726068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654298 17.804348
2 0.655584 17.839344
3 0.726015 19.755861
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.557199261323163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1628 %
Double Excitation Contribution : 99.8372 %
||T1||/||T2|| : 0.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.036051 |
| 8 5 | 1 2 | 9 | | 0.014981 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.281021 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.008069
Printed all double excitations greater than 0.199837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491586 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491587 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491586 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0173 %
Double Excitation Contribution : 99.9827 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.006404 |
| 3 2 | 1 1 | 4 | | 0.006404 |
| 8 5 | 1 2 | 9 | | -0.008360 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.457095 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.509909 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.457095 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.509909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.002631
Printed all double excitations greater than 0.199983
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= 0.655584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656747 17.871008
2 0.656992 17.877670
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= 0.656992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656700 17.869707
2 0.656965 17.876918
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.626249159140684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1646 %
Double Excitation Contribution : 99.8354 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.036192 |
| 8 5 | 1 2 | 9 | | 0.015163 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.284095 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.008113
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491571 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491571 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491571 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656710 17.869978
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.626504221620308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1646 %
Double Excitation Contribution : 99.8354 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.036192 |
| 8 5 | 1 2 | 9 | | 0.015163 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.284095 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.008113
Printed all double excitations greater than 0.199835
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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= 0.721542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5812434237 15.8164381226
2 0.6199214787 16.8689215373
3 0.6397841624 17.4094126534
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.701970410427577
@@ 4 2 -108.663292355443772
@@ 4 3 -108.643429671799495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2030 %
Double Excitation Contribution (+/-): 0.0531 % / 99.7439 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030402 |
| 2 3 | 2 1 | 7 | | -0.009234 |
| 3 2 | 1 1 | 4 | | 0.030402 |
| 3 2 | 2 1 | 5 | | -0.009234 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497348 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480884 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497348 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.009011
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1158 %
Double Excitation Contribution (+/-): 0.3810 % / 99.5032 %
||T1||/||T2|| : 0.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.023297 |
| 3 2 | 1 1 | 4 | | -0.023297 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.801653 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.249159 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.280036 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.249159 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.280036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.006805
Printed all double excitations greater than 0.199884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5752 %
Double Excitation Contribution (+/-): 0.2637 % / 99.1611 %
||T1||/||T2|| : 0.0761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.050119 |
| 2 3 | 2 1 | 7 | | 0.019081 |
| 3 2 | 1 1 | 4 | | 0.050119 |
| 3 2 | 2 1 | 5 | | -0.019081 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.230100 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.384872 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.452194 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.414078 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.452194 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.414078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.015168
Printed all double excitations greater than 0.199424
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= 0.639784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582997 15.864154
2 0.622930 16.950775
3 0.641716 17.461973
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= 0.641716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582956 15.863052
2 0.622861 16.948904
3 0.641671 17.460770
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.641542340876825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2042 %
Double Excitation Contribution (+/-): 0.0531 % / 99.7427 %
||T1||/||T2|| : 0.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030501 |
| 2 3 | 2 1 | 7 | | -0.009232 |
| 3 2 | 1 1 | 4 | | 0.030501 |
| 3 2 | 2 1 | 5 | | -0.009232 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497339 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480843 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497339 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.009038
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1223 %
Double Excitation Contribution (+/-): 0.3805 % / 99.4972 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.023918 |
| 3 2 | 1 1 | 4 | | -0.023918 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.796100 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.253953 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.283117 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.253953 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.283117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.006994
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5824 %
Double Excitation Contribution (+/-): 0.2642 % / 99.1535 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.050451 |
| 2 3 | 2 1 | 7 | | 0.019147 |
| 3 2 | 1 1 | 4 | | 0.050451 |
| 3 2 | 2 1 | 5 | | -0.019147 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.229816 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.388591 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.451791 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.412794 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.451791 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.412794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.015263
Printed all double excitations greater than 0.199417
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= 0.622861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583350 15.873755
2 0.623527 16.967032
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= 0.623527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583336 15.873379
2 0.623504 16.966401
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.659710052748267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2046 %
Double Excitation Contribution (+/-): 0.0531 % / 99.7423 %
||T1||/||T2|| : 0.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030529 |
| 2 3 | 2 1 | 7 | | -0.009235 |
| 3 2 | 1 1 | 4 | | 0.030529 |
| 3 2 | 2 1 | 5 | | -0.009235 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497343 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480831 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497343 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.009046
Printed all double excitations greater than 0.199795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1239 %
Double Excitation Contribution (+/-): 0.3802 % / 99.4960 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.024065 |
| 3 2 | 1 1 | 4 | | -0.024065 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.794774 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.255101 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.283889 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.255101 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.283889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.007039
Printed all double excitations greater than 0.199876
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584160 15.895804
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584143 15.895349
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.699070473061781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2051 %
Double Excitation Contribution (+/-): 0.0531 % / 99.7417 %
||T1||/||T2|| : 0.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030575 |
| 2 3 | 2 1 | 7 | | -0.009237 |
| 3 2 | 1 1 | 4 | | 0.030575 |
| 3 2 | 2 1 | 5 | | -0.009237 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497342 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480809 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497342 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.009058
Printed all double excitations greater than 0.199795
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.793356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3427733878 9.3273383527
2 0.5325529542 14.4915030501
3 0.7855216869 21.3751324262
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.940440446346926
@@ 5 2 -108.750660879912886
@@ 5 3 -108.497692147305628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3229 %
Double Excitation Contribution : 3.6771 %
||T1||/||T2|| : 5.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690372 |
| 7 3 | 1 1 | 22 | | 0.690372 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039855 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039855 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052667 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072886 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052667 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8710 %
Double Excitation Contribution : 3.1290 %
||T1||/||T2|| : 5.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 14 | | 0.206312 |
| 6 2 | 1 1 | 19 | | 0.659548 |
| 7 3 | 1 1 | 22 | | 0.659548 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.056149 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050915 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.056149 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.050915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0961 %
Double Excitation Contribution : 8.9039 %
||T1||/||T2|| : 3.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.932537 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.082299 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069654 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104711 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104711 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.104769 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.062331 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.104769 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.062331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.190889
Printed all double excitations greater than 0.059679
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= 0.785522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342849 9.329402
2 0.532768 14.497363
3 0.785547 21.375812
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.497667188576443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3239 %
Double Excitation Contribution : 3.6761 %
||T1||/||T2|| : 5.1189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690374 |
| 7 3 | 1 1 | 22 | | 0.690374 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039852 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039852 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052652 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072848 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052652 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8710 %
Double Excitation Contribution : 3.1290 %
||T1||/||T2|| : 5.5641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 14 | | 0.206393 |
| 6 2 | 1 1 | 19 | | 0.659501 |
| 7 3 | 1 1 | 22 | | 0.659501 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.056147 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050876 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.056147 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.050876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1084 %
Double Excitation Contribution : 8.8916 %
||T1||/||T2|| : 3.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.932576 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.082284 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069657 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104654 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104654 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.104575 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.062304 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.104575 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.062304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190901
Printed all double excitations greater than 0.059638
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= 0.532768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345023 9.388557
2 0.538742 14.659922
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= 0.538742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344977 9.387291
2 0.538621 14.656628
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= 0.538621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344978 9.387315
2 0.538624 14.656692
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.744590305824914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3679 %
Double Excitation Contribution : 3.6321 %
||T1||/||T2|| : 5.1510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690480 |
| 7 3 | 1 1 | 22 | | 0.690480 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039798 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039798 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052268 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.071277 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052268 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.071277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8782 %
Double Excitation Contribution : 3.1218 %
||T1||/||T2|| : 5.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 14 | | 0.209201 |
| 6 2 | 1 1 | 19 | | 0.658116 |
| 7 3 | 1 1 | 22 | | 0.658116 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.055933 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.049789 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055933 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.049789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035337
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346349 9.424629
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346340 9.424392
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.936873775736032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3956 %
Double Excitation Contribution : 3.6044 %
||T1||/||T2|| : 5.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690547 |
| 7 3 | 1 1 | 22 | | 0.690547 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039754 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039754 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.051999 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070315 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.051999 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037970
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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= 0.717361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2368802444 6.4458393432
2 0.2860304549 7.7832846032
3 0.7058213919 19.2063770776
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.046333589717889
@@ 5 2 -108.997183379287151
@@ 5 3 -108.577392442295562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4779 %
Double Excitation Contribution (+/-): 0.1333 % / 0.3889 %
||T1||/||T2|| : 13.8031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697181 |
| 7 3 | 1 1 | 22 | | 0.697181 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014782 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4492 %
Double Excitation Contribution (+/-): 0.0884 % / 0.4624 %
||T1||/||T2|| : 13.4367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.699118 |
| 7 3 | 1 1 | 22 | | -0.699118 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015248 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2417 %
Double Excitation Contribution (+/-): 0.3136 % / 7.4447 %
||T1||/||T2|| : 3.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.937676 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.169819 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.169819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192085
Printed all double excitations greater than 0.055707
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= 0.705821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236918 6.446859
2 0.286099 7.785137
3 0.705886 19.208148
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.577327379668063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4779 %
Double Excitation Contribution (+/-): 0.1333 % / 0.3889 %
||T1||/||T2|| : 13.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697181 |
| 7 3 | 1 1 | 22 | | 0.697181 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014782 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4492 %
Double Excitation Contribution (+/-): 0.0884 % / 0.4624 %
||T1||/||T2|| : 13.4367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.699118 |
| 7 3 | 1 1 | 22 | | -0.699118 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015248 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2803 %
Double Excitation Contribution (+/-): 0.3131 % / 7.4066 %
||T1||/||T2|| : 3.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.937871 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.169290 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.169290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192125
Printed all double excitations greater than 0.055569
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= 0.286099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238197 6.481660
2 0.288261 7.843975
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= 0.288261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238192 6.481524
2 0.288252 7.843735
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.994961858358678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4817 %
Double Excitation Contribution (+/-): 0.1327 % / 0.3857 %
||T1||/||T2|| : 13.8538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697099 |
| 7 3 | 1 1 | 22 | | 0.697099 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014618 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4514 %
Double Excitation Contribution (+/-): 0.0875 % / 0.4611 %
||T1||/||T2|| : 13.4635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.699048 |
| 7 3 | 1 1 | 22 | | -0.699048 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015108 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014814
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238321 6.485032
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238320 6.485025
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.044893559785393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.1326 % / 0.3853 %
||T1||/||T2|| : 13.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697093 |
| 7 3 | 1 1 | 22 | | 0.697093 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014603 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014394
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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= 0.863285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3171434015 8.6299109467
2 0.7740181640 21.0621056459
3 0.8101433169 22.0451210613
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.966070432701954
@@ 6 2 -108.509195670162825
@@ 6 3 -108.473070517258350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6466 %
Double Excitation Contribution : 7.3534 %
||T1||/||T2|| : 3.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955352 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058706 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.175343 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109485 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5057 %
Double Excitation Contribution : 50.4943 %
||T1||/||T2|| : 0.9902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.542917 |
| 6 1 | 1 2 | 4 | | 0.406287 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.550076 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.372861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.140721
Printed all double excitations greater than 0.142119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4864 %
Double Excitation Contribution : 33.5136 %
||T1||/||T2|| : 1.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.767555 |
| 6 1 | 1 2 | 4 | | 0.229420 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.286321 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.150392 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.231945 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.367874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.163078
Printed all double excitations greater than 0.115782
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= 0.810143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317306 8.634343
2 0.775225 21.094938
3 0.811037 22.069436
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= 0.811037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317304 8.634280
2 0.775204 21.094387
3 0.811022 22.069040
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.472191497733505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6833 %
Double Excitation Contribution : 7.3167 %
||T1||/||T2|| : 3.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955544 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058626 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174819 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109129 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192544
Printed all double excitations greater than 0.054099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6743 %
Double Excitation Contribution : 49.3257 %
||T1||/||T2|| : 1.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.555203 |
| 6 1 | 1 2 | 4 | | 0.404022 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.543960 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.366614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.142372
Printed all double excitations greater than 0.140464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6507 %
Double Excitation Contribution : 34.3493 %
||T1||/||T2|| : 1.3825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.759618 |
| 6 1 | 1 2 | 4 | | 0.237496 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.295403 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.152182 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.229609 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.372829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.162050
Printed all double excitations greater than 0.117217
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= 0.775204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317411 8.637206
2 0.775971 21.115242
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= 0.775971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317409 8.637152
2 0.775954 21.114796
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.507259342923874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7066 %
Double Excitation Contribution : 7.2934 %
||T1||/||T2|| : 3.5653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955667 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058584 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174489 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108887 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4455 %
Double Excitation Contribution : 48.5545 %
||T1||/||T2|| : 1.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.563267 |
| 6 1 | 1 2 | 4 | | 0.402389 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.539865 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.362461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.143451
Printed all double excitations greater than 0.139362
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318662 8.671222
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318659 8.671150
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.964554933829390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9521 %
Double Excitation Contribution : 7.0479 %
||T1||/||T2|| : 3.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.956956 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058089 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.170981 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106395 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053096
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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= 0.817488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667501866 7.2586418168
2 0.7301685768 19.8688976803
3 0.7518037700 20.4576212350
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.016463647515181
@@ 6 2 -108.553045257395624
@@ 6 3 -108.531410064191931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5248 %
Double Excitation Contribution (+/-): 0.2743 % / 1.2008 %
||T1||/||T2|| : 8.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984435 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036105 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063716 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033740 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2059 %
Double Excitation Contribution (+/-): 13.7558 % / 59.0383 %
||T1||/||T2|| : 0.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.475316 |
| 5 2 | 2 1 | 11 | | -0.106513 |
| 6 1 | 1 2 | 4 | | 0.148641 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.517870 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.361101 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.535965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.104319
Printed all double excitations greater than 0.170639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2902 %
Double Excitation Contribution (+/-): 0.3755 % / 5.3342 %
||T1||/||T2|| : 4.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.904695 |
| 5 2 | 2 1 | 11 | | -0.208085 |
| 6 1 | 1 2 | 4 | | -0.250658 |
+-----------------------------------------------------------------------------+
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145514 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.047824 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.149827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194206
Printed all double excitations greater than 0.047790
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= 0.751804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266970 7.264634
2 0.732199 19.924142
3 0.752498 20.476523
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= 0.752498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266969 7.264601
2 0.732179 19.923613
3 0.752493 20.476389
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.530720354892537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5312 %
Double Excitation Contribution (+/-): 0.2732 % / 1.1956 %
||T1||/||T2|| : 8.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984462 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036049 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063514 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033637 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4040 %
Double Excitation Contribution (+/-): 13.2574 % / 57.3386 %
||T1||/||T2|| : 0.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.498483 |
| 5 2 | 2 1 | 11 | | -0.111555 |
| 6 1 | 1 2 | 4 | | 0.143081 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.511267 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.354379 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.527408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.108451
Printed all double excitations greater than 0.168043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1587 %
Double Excitation Contribution (+/-): 0.4145 % / 5.4268 %
||T1||/||T2|| : 4.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.903180 |
| 5 2 | 2 1 | 11 | | -0.207738 |
| 6 1 | 1 2 | 4 | | -0.253522 |
+-----------------------------------------------------------------------------+
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.143990 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.051652 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.154886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048338
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= 0.732179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267032 7.266313
2 0.732780 19.939955
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= 0.732780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267031 7.266286
2 0.732766 19.939567
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.550448215750805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5328 %
Double Excitation Contribution (+/-): 0.2729 % / 1.1943 %
||T1||/||T2|| : 8.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984468 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036032 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063463 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033615 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1455 %
Double Excitation Contribution (+/-): 13.0879 % / 56.7666 %
||T1||/||T2|| : 0.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.506086 |
| 5 2 | 2 1 | 11 | | -0.113213 |
| 6 1 | 1 2 | 4 | | 0.141049 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.509117 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.352061 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.524409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.109810
Printed all double excitations greater than 0.167158
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268355 7.302319
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268354 7.302274
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.014860195228039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5706 %
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
||T1||/||T2|| : 8.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984633 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035663 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062216 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032940 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023912
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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= 0.863285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3171434015 8.6299109467
2 0.7740181640 21.0621056459
3 0.8101433169 22.0451210613
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.966070432701969
@@ 7 2 -108.509195670162839
@@ 7 3 -108.473070517258350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6466 %
Double Excitation Contribution : 7.3534 %
||T1||/||T2|| : 3.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955352 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058706 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.175343 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109485 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5057 %
Double Excitation Contribution : 50.4943 %
||T1||/||T2|| : 0.9902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.542917 |
| 7 1 | 1 2 | 4 | | 0.406287 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.550076 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.372861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.140721
Printed all double excitations greater than 0.142119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4864 %
Double Excitation Contribution : 33.5136 %
||T1||/||T2|| : 1.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.767555 |
| 7 1 | 1 2 | 4 | | 0.229420 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.286321 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.150392 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.367874 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.231945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.163078
Printed all double excitations greater than 0.115782
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= 0.810143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317306 8.634343
2 0.775225 21.094938
3 0.811037 22.069436
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= 0.811037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317304 8.634280
2 0.775204 21.094387
3 0.811022 22.069040
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.472191497733505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6833 %
Double Excitation Contribution : 7.3167 %
||T1||/||T2|| : 3.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955544 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058626 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174819 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109129 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192544
Printed all double excitations greater than 0.054099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6743 %
Double Excitation Contribution : 49.3257 %
||T1||/||T2|| : 1.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.555203 |
| 7 1 | 1 2 | 4 | | 0.404022 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.543960 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.366614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.142372
Printed all double excitations greater than 0.140464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6507 %
Double Excitation Contribution : 34.3493 %
||T1||/||T2|| : 1.3825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.759618 |
| 7 1 | 1 2 | 4 | | 0.237496 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.295403 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.152182 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.372829 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.229609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.162050
Printed all double excitations greater than 0.117217
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= 0.775204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317411 8.637206
2 0.775971 21.115242
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= 0.775971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317409 8.637152
2 0.775954 21.114796
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.507259342923888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7066 %
Double Excitation Contribution : 7.2934 %
||T1||/||T2|| : 3.5653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955667 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058584 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174489 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108887 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192569
Printed all double excitations greater than 0.054013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4455 %
Double Excitation Contribution : 48.5545 %
||T1||/||T2|| : 1.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.563267 |
| 7 1 | 1 2 | 4 | | 0.402389 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.539865 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.362461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.143451
Printed all double excitations greater than 0.139362
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318662 8.671222
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318659 8.671150
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.964554933829405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9521 %
Double Excitation Contribution : 7.0479 %
||T1||/||T2|| : 3.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.956956 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058089 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.170981 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106395 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.192823
Printed all double excitations greater than 0.053096
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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= 0.817488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667501866 7.2586418168
2 0.7301685768 19.8688976803
3 0.7518037700 20.4576212350
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.016463647515195
@@ 7 2 -108.553045257395624
@@ 7 3 -108.531410064191931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5248 %
Double Excitation Contribution (+/-): 0.2743 % / 1.2008 %
||T1||/||T2|| : 8.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984435 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036105 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033740 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063716 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.2059 %
Double Excitation Contribution (+/-): 13.7558 % / 59.0383 %
||T1||/||T2|| : 0.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.475316 |
| 5 3 | 2 1 | 12 | | -0.106513 |
| 7 1 | 1 2 | 4 | | 0.148641 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.517870 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.361101 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.535965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.104319
Printed all double excitations greater than 0.170639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2902 %
Double Excitation Contribution (+/-): 0.3755 % / 5.3342 %
||T1||/||T2|| : 4.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.904695 |
| 5 3 | 2 1 | 12 | | -0.208085 |
| 7 1 | 1 2 | 4 | | -0.250658 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.047824 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.149827 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.145514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194206
Printed all double excitations greater than 0.047790
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= 0.751804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266970 7.264634
2 0.732199 19.924142
3 0.752498 20.476523
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= 0.752498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266969 7.264601
2 0.732179 19.923613
3 0.752493 20.476389
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.530720354892537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5312 %
Double Excitation Contribution (+/-): 0.2732 % / 1.1956 %
||T1||/||T2|| : 8.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984462 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036049 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033637 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063514 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4040 %
Double Excitation Contribution (+/-): 13.2574 % / 57.3386 %
||T1||/||T2|| : 0.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.498483 |
| 5 3 | 2 1 | 12 | | -0.111555 |
| 7 1 | 1 2 | 4 | | 0.143081 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.511267 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.354379 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.527408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.108451
Printed all double excitations greater than 0.168043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1587 %
Double Excitation Contribution (+/-): 0.4145 % / 5.4268 %
||T1||/||T2|| : 4.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.903180 |
| 5 3 | 2 1 | 12 | | -0.207738 |
| 7 1 | 1 2 | 4 | | -0.253522 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.051652 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.154886 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.143990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048338
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= 0.732179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267032 7.266313
2 0.732780 19.939955
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= 0.732780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267031 7.266286
2 0.732766 19.939567
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.550448215750819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5328 %
Double Excitation Contribution (+/-): 0.2729 % / 1.1943 %
||T1||/||T2|| : 8.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984468 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036032 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033615 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063463 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1455 %
Double Excitation Contribution (+/-): 13.0879 % / 56.7666 %
||T1||/||T2|| : 0.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.506086 |
| 5 3 | 2 1 | 12 | | -0.113213 |
| 7 1 | 1 2 | 4 | | 0.141049 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.509117 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.352061 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.524409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.109810
Printed all double excitations greater than 0.167158
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268355 7.302319
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268354 7.302274
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.014860195228039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5706 %
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
||T1||/||T2|| : 8.3042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984633 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035663 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032940 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062216 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023912
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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= 1.006184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3253831474 8.8541258382
2 0.3404342923 9.2636883251
3 0.8945349986 24.3415355365
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.957830686798019
@@ 8 2 -108.942779541892634
@@ 8 3 -108.388678835544795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9569 %
Double Excitation Contribution : 2.0431 %
||T1||/||T2|| : 6.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695465 |
| 7 2 | 1 1 | 4 | | -0.695465 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007329 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007329 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007627 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007627 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012422 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010687 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012422 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010687 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012671 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007670 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020274 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014320 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.017665 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020242 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014312 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016091 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014941 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006028 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012671 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007670 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.017665 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020242 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020274 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014320 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014312 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014941 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006028 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016091 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009860 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006231 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009860 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006231 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022162 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007175 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022162 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010289 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006411 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007849 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013120 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007128 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009413 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011787 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013120 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012655 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005775 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008197 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006661 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006149 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012655 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008197 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023011 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007130 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006149 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.023011 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006661 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010139 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007175 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022162 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022162 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010289 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006411 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007849 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007128 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009413 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011787 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013120 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013120 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006661 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012655 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005775 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008197 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008197 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006149 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012655 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007130 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.023011 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006661 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006149 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023011 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010139 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012671 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010472 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014312 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010064 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016109 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007670 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008914 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007360 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019788 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010717 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006643 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007614 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016394 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007881 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020938 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007670 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010472 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012671 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016394 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010064 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008914 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007360 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020938 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010717 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006643 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007614 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007881 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014312 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019788 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.005717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2734 %
Double Excitation Contribution : 3.7266 %
||T1||/||T2|| : 5.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690248 |
| 7 2 | 1 1 | 4 | | 0.690248 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.053056 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.074672 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.053056 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.074672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0433 %
Double Excitation Contribution : 99.9567 %
||T1||/||T2|| : 0.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.013988 |
| 6 3 | 2 1 | 8 | | 0.004478 |
| 7 2 | 1 1 | 4 | | -0.013988 |
| 7 2 | 2 1 | 5 | | -0.004478 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683821 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.004160
Printed all double excitations greater than 0.199957
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= 0.894535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326541 8.885629
2 0.341731 9.298967
3 0.898915 24.460730
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= 0.898915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326500 8.884511
2 0.341685 9.297711
3 0.898751 24.456246
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= 0.898751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326501 8.884553
2 0.341686 9.297758
3 0.898757 24.456415
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.384457082981854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9528 %
Double Excitation Contribution : 2.0472 %
||T1||/||T2|| : 6.9172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695421 |
| 7 2 | 1 1 | 4 | | -0.695421 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007335 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007335 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007646 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007646 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012435 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010701 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012435 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010701 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012664 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007664 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020427 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014460 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.017785 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020356 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014302 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016088 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014932 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006030 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012664 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007664 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.017785 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020356 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020427 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014460 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014302 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014932 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006030 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016088 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009878 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006244 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009878 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006244 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022153 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007186 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022153 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010269 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006394 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007849 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013117 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007127 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009411 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011787 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013117 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012657 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005773 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008205 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006663 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006143 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012657 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008205 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023003 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007131 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006143 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.023003 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006663 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007186 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022153 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022153 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010269 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006394 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007849 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007127 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009411 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011787 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013117 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013117 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006663 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012657 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005773 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008205 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008205 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006143 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012657 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007131 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.023003 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006663 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006143 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023003 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012664 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010625 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014302 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010005 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016091 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007664 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008824 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007356 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019759 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010707 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006645 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007608 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016522 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007827 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020915 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007664 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010625 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012664 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016522 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010005 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008824 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007356 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020915 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010707 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006645 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007608 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007827 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014302 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019759 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.005723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3007 %
Double Excitation Contribution : 3.6993 %
||T1||/||T2|| : 5.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690315 |
| 7 2 | 1 1 | 4 | | 0.690315 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052836 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.073687 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052836 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.073687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0426 %
Double Excitation Contribution : 99.9574 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.013889 |
| 6 3 | 2 1 | 8 | | 0.004407 |
| 7 2 | 1 1 | 4 | | -0.013889 |
| 7 2 | 2 1 | 5 | | -0.004407 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683870 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.004127
Printed all double excitations greater than 0.199957
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= 0.341686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330694 8.998641
2 0.346370 9.425203
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= 0.346370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330668 8.997920
2 0.346340 9.424395
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.936873679798168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9410 %
Double Excitation Contribution : 2.0590 %
||T1||/||T2|| : 6.8970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695268 |
| 7 2 | 1 1 | 4 | | -0.695268 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007365 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007365 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007721 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007721 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012483 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010765 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012483 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010765 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012627 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007638 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020923 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014896 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018173 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020706 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014260 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016073 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014892 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006045 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012627 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007638 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018173 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020706 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020923 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014896 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014260 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014892 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006045 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016073 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009945 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006299 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009945 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006299 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022112 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007222 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010166 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006313 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007848 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013103 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007123 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009400 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011782 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013103 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012656 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005763 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008228 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006669 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006124 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012656 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008228 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022964 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007136 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006124 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022964 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006669 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007222 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022112 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010166 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006313 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007848 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007123 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009400 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011782 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013103 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013103 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006669 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012656 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005763 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008228 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008228 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006124 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012656 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007136 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022964 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006669 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006124 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022964 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012627 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011119 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014260 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009775 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016017 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007638 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008464 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007341 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019635 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010668 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006652 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007586 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016928 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007628 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020816 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007638 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011119 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012627 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016928 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009775 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008464 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007341 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020816 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010668 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006652 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007586 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007628 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014260 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019635 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.005740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3960 %
Double Excitation Contribution : 3.6040 %
||T1||/||T2|| : 5.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690548 |
| 7 2 | 1 1 | 4 | | 0.690548 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052000 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.070296 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052000 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.070296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037968
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330756 9.000326
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.952457941771712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9410 %
Double Excitation Contribution : 2.0590 %
||T1||/||T2|| : 6.8970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695268 |
| 7 2 | 1 1 | 4 | | -0.695268 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007365 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007365 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007721 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007721 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012483 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010765 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012483 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010765 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012627 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007638 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020923 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014896 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018173 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020706 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014260 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016073 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014892 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006045 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012627 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007638 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018173 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020706 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020923 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014896 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014260 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014892 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006045 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016073 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009945 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006299 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009945 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006299 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022112 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007222 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010166 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006313 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007848 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013103 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007123 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009400 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011782 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013103 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012656 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005763 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008228 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006669 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006124 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012656 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008228 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022964 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007136 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006124 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022964 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006669 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007222 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022112 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010166 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006313 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007848 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007123 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009400 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011782 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013103 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013103 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006669 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012656 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005763 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008228 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008228 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006124 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012656 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007136 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022964 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006669 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006124 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022964 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012627 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011119 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014260 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009775 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016017 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007638 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008464 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007341 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019635 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010668 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006652 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007586 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016928 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007628 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020816 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007638 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011119 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012627 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016928 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009775 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008464 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007341 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020816 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010668 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006652 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007586 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007628 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014260 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019635 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.005740
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
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= 0.825245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853229149 7.7640314600
2 0.3150258400 8.5722891693
3 0.7388547654 20.1052608956
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.997890919304282
@@ 8 2 -108.968187994119504
@@ 8 3 -108.544359068797888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4486 %
Double Excitation Contribution (+/-): 0.0887 % / 0.4627 %
||T1||/||T2|| : 13.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699140 |
| 7 2 | 1 1 | 4 | | 0.699140 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015290 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9310 %
Double Excitation Contribution (+/-): 0.1124 % / 0.9567 %
||T1||/||T2|| : 9.6199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698687 |
| 7 2 | 1 1 | 4 | | -0.698687 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026877 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.037722 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026877 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.037722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1031 %
Double Excitation Contribution (+/-): 0.3972 % / 98.4997 %
||T1||/||T2|| : 0.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.053186 |
| 8 1 | 1 3 | 3 | | 0.090062 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.691525 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.691525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.021005
Printed all double excitations greater than 0.198894
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= 0.738855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285897 7.779657
2 0.315795 8.593217
3 0.741197 20.168989
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= 0.741197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285883 7.779271
2 0.315778 8.592747
3 0.741136 20.167338
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.542077760205430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4491 %
Double Excitation Contribution (+/-): 0.0885 % / 0.4624 %
||T1||/||T2|| : 13.4356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699125 |
| 7 2 | 1 1 | 4 | | 0.699125 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015261 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9376 %
Double Excitation Contribution (+/-): 0.1121 % / 0.9503 %
||T1||/||T2|| : 9.6503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698692 |
| 7 2 | 1 1 | 4 | | -0.698692 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026782 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.037374 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026782 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.037374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1098 %
Double Excitation Contribution (+/-): 0.3952 % / 98.4950 %
||T1||/||T2|| : 0.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.053423 |
| 8 1 | 1 3 | 3 | | 0.090303 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.691505 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.691505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.021069
Printed all double excitations greater than 0.198887
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= 0.315778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288131 7.840450
2 0.318789 8.674677
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= 0.318789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288119 7.840107
2 0.318773 8.674262
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.964440559959115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4512 %
Double Excitation Contribution (+/-): 0.0876 % / 0.4612 %
||T1||/||T2|| : 13.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699052 |
| 7 2 | 1 1 | 4 | | 0.699052 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015117 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9638 %
Double Excitation Contribution (+/-): 0.1110 % / 0.9252 %
||T1||/||T2|| : 9.7727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698709 |
| 7 2 | 1 1 | 4 | | -0.698709 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026437 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036011 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026437 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020359
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288245 7.843558
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288245 7.843544
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.994968889339958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4512 %
Double Excitation Contribution (+/-): 0.0876 % / 0.4612 %
||T1||/||T2|| : 13.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.699052 |
| 7 2 | 1 1 | 4 | | 0.699052 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015117 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014816
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9338493855
Total MP2 energy: -109.2718267513
Total CC2 energy: -109.2789987973
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9191142 | 25.01037 | 201722.257 | 92.55 |
| ^1Ag | 2 | 1.0190001 | 27.72840 | 223644.670 | 95.75 |
| ^1Ag | 3 | 1.0430388 | 28.38253 | 228920.554 | 92.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8677672 | 23.61315 | 190452.888 | 98.32 |
| ^3Ag | 2 | 0.9652595 | 26.26605 | 211849.976 | 98.48 |
| ^3Ag | 3 | 0.9959277 | 27.10057 | 218580.863 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5177820 | 14.08957 | 113640.018 | 91.76 |
| ^1B3u | 2 | 1.0148351 | 27.61507 | 222730.549 | 93.46 |
| ^1B3u | 3 | 1.0630073 | 28.92590 | 233303.143 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4170779 | 11.34927 | 91538.014 | 98.31 |
| ^3B3u | 2 | 0.9901307 | 26.94283 | 217308.570 | 98.13 |
| ^3B3u | 3 | 1.0202539 | 27.76252 | 223919.845 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5177820 | 14.08957 | 113640.018 | 91.76 |
| ^1B2u | 2 | 1.0148351 | 27.61507 | 222730.549 | 93.46 |
| ^1B2u | 3 | 1.0630073 | 28.92590 | 233303.143 | 98.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4170779 | 11.34927 | 91538.014 | 98.31 |
| ^3B2u | 2 | 0.9901307 | 26.94283 | 217308.570 | 98.13 |
| ^3B2u | 3 | 1.0202539 | 27.76252 | 223919.845 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0591875 | 28.82196 | 232464.774 | 93.14 |
| ^1B1g | 2 | 1.0633399 | 28.93495 | 233376.140 | 93.88 |
| ^1B1g | 3 | 1.4331747 | 38.99867 | 314545.484 | 6.22 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0411862 | 28.33212 | 228513.950 | 98.49 |
| ^3B1g | 2 | 1.0631488 | 28.92975 | 233334.188 | 98.15 |
| ^3B1g | 3 | 1.4347408 | 39.04128 | 314889.210 | 19.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3699256 | 10.06619 | 81189.292 | 98.05 |
| ^1B1u | 2 | 0.5727842 | 15.58625 | 125711.596 | 97.78 |
| ^1B1u | 3 | 0.7883636 | 21.45247 | 173025.816 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2610917 | 7.10467 | 57303.007 | 99.58 |
| ^3B1u | 2 | 0.3064235 | 8.33821 | 67252.176 | 99.56 |
| ^3B1u | 3 | 0.7250150 | 19.72866 | 159122.402 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3233325 | 8.79832 | 70963.270 | 95.41 |
| ^1B2g | 2 | 0.8317573 | 22.63327 | 182549.625 | 97.40 |
| ^1B2g | 3 | 1.0226235 | 27.82700 | 224439.915 | 88.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2749553 | 7.48191 | 60345.706 | 98.84 |
| ^3B2g | 2 | 0.7848775 | 21.35760 | 172260.693 | 99.37 |
| ^3B2g | 3 | 0.9909935 | 26.96631 | 217497.934 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3233325 | 8.79832 | 70963.270 | 95.41 |
| ^1B3g | 2 | 0.8317573 | 22.63327 | 182549.625 | 97.40 |
| ^1B3g | 3 | 1.0226235 | 27.82700 | 224439.915 | 88.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2749553 | 7.48191 | 60345.706 | 98.84 |
| ^3B3g | 2 | 0.7848775 | 21.35760 | 172260.693 | 99.37 |
| ^3B3g | 3 | 0.9909935 | 26.96631 | 217497.934 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3476821 | 9.46091 | 76307.397 | 98.47 |
| ^1Au | 2 | 0.3699255 | 10.06619 | 81189.271 | 98.05 |
| ^1Au | 3 | 1.2112205 | 32.95899 | 265832.164 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3064234 | 8.33821 | 67252.171 | 99.56 |
| ^3Au | 2 | 0.3439743 | 9.36002 | 75493.636 | 99.40 |
| ^3Au | 3 | 1.1985628 | 32.61455 | 263054.132 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3598845593
2 ^1Ag -108.2599986926
3 ^1Ag -108.2359599970
1 ^3Ag -108.4112315808
2 ^3Ag -108.3137392732
3 ^3Ag -108.2830710972
1 ^1B3u -108.7612167745
2 ^1B3u -108.2641637359
3 ^1B3u -108.2159914544
1 ^3B3u -108.8619209145
2 ^3B3u -108.2888680889
3 ^3B3u -108.2587449062
1 ^1B2u -108.7612167745
2 ^1B2u -108.2641637359
3 ^1B2u -108.2159914544
1 ^3B2u -108.8619209145
2 ^3B2u -108.2888680889
3 ^3B2u -108.2587449062
1 ^1B1g -108.2198113432
2 ^1B1g -108.2156588543
3 ^1B1g -107.8458241065
1 ^3B1g -108.2378126197
2 ^3B1g -108.2158500028
3 ^3B1g -107.8442579745
1 ^1B1u -108.9090731616
2 ^1B1u -108.7062146147
3 ^1B1u -108.4906351646
1 ^3B1u -109.0179070822
2 ^3B1u -108.9725753331
3 ^3B1u -108.5539837820
1 ^1B2g -108.9556663436
2 ^1B2g -108.4472414997
3 ^1B2g -108.2563752890
1 ^3B2g -109.0040435292
2 ^3B2g -108.4941213214
3 ^3B2g -108.2880052834
1 ^1B3g -108.9556663436
2 ^1B3g -108.4472414997
3 ^1B3g -108.2563752890
1 ^3B3g -109.0040435292
2 ^3B3g -108.4941213214
3 ^3B3g -108.2880052834
1 ^1Au -108.9313167100
2 ^1Au -108.9090732571
3 ^1Au -108.0677783247
1 ^3Au -108.9725753565
2 ^3Au -108.9350244769
3 ^3Au -108.0804359706
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2789987973
Total CCSD energy: -109.2678452155
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6479919 | 17.63276 | 142217.775 | 0.80 |
| ^1Ag | 2 | 0.7181106 | 19.54078 | 157607.064 | 0.00 |
| ^1Ag | 3 | 0.7496068 | 20.39784 | 164519.682 | 0.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8448056 | 22.98833 | 185413.405 | 36.44 |
| ^3Ag | 2 | 0.8630730 | 23.48541 | 189422.635 | 96.03 |
| ^3Ag | 3 | 0.9664098 | 26.29735 | 212102.438 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4944934 | 13.45585 | 108528.746 | 80.31 |
| ^1B3u | 2 | 0.7457097 | 20.29179 | 163664.367 | 12.17 |
| ^1B3u | 3 | 0.8050026 | 21.90524 | 176677.656 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4096165 | 11.14623 | 89900.436 | 97.64 |
| ^3B3u | 2 | 0.6612447 | 17.99338 | 145126.428 | 2.04 |
| ^3B3u | 3 | 0.7294910 | 19.85046 | 160104.775 | 4.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4944934 | 13.45585 | 108528.746 | 80.31 |
| ^1B2u | 2 | 0.7457097 | 20.29179 | 163664.367 | 12.17 |
| ^1B2u | 3 | 0.8050026 | 21.90524 | 176677.656 | 2.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4096165 | 11.14623 | 89900.436 | 97.64 |
| ^3B2u | 2 | 0.6612447 | 17.99338 | 145126.428 | 2.04 |
| ^3B2u | 3 | 0.7294910 | 19.85046 | 160104.775 | 4.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7181111 | 19.54080 | 157607.158 | 0.00 |
| ^1B1g | 2 | 0.7496069 | 20.39784 | 164519.700 | 0.24 |
| ^1B1g | 3 | 0.7999631 | 21.76810 | 175571.599 | 0.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6483124 | 17.64148 | 142288.127 | 0.28 |
| ^3B1g | 2 | 0.7070188 | 19.23896 | 155172.689 | 1.03 |
| ^3B1g | 3 | 0.7215421 | 19.63416 | 158360.178 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3537151 | 9.62508 | 77631.498 | 96.64 |
| ^1B1u | 2 | 0.5751913 | 15.65175 | 126239.908 | 97.06 |
| ^1B1u | 3 | 0.7933563 | 21.58832 | 174121.576 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2382917 | 6.48425 | 52298.989 | 99.51 |
| ^3B1u | 2 | 0.2910833 | 7.92078 | 63885.389 | 99.47 |
| ^3B1u | 3 | 0.7173605 | 19.52037 | 157442.433 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3210970 | 8.73749 | 70472.640 | 94.15 |
| ^1B2g | 2 | 0.8055108 | 21.91906 | 176789.185 | 87.84 |
| ^1B2g | 3 | 0.8632848 | 23.49117 | 189469.109 | 45.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2702624 | 7.35421 | 59315.740 | 98.77 |
| ^3B2g | 2 | 0.7639390 | 20.78784 | 167665.239 | 98.04 |
| ^3B2g | 3 | 0.8174885 | 22.24499 | 179417.979 | 26.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3210970 | 8.73749 | 70472.640 | 94.15 |
| ^1B3g | 2 | 0.8055108 | 21.91906 | 176789.185 | 87.84 |
| ^1B3g | 3 | 0.8632848 | 23.49117 | 189469.109 | 45.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2702624 | 7.35421 | 59315.740 | 98.77 |
| ^3B3g | 2 | 0.7639390 | 20.78784 | 167665.239 | 98.04 |
| ^3B3g | 3 | 0.8174885 | 22.24499 | 179417.979 | 26.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3364686 | 9.15578 | 73846.330 | 97.89 |
| ^1Au | 2 | 0.3537151 | 9.62508 | 77631.484 | 96.64 |
| ^1Au | 3 | 1.0061843 | 27.37967 | 220831.918 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2910837 | 7.92079 | 63885.485 | 99.47 |
| ^3Au | 2 | 0.3255314 | 8.85816 | 71445.873 | 99.08 |
| ^3Au | 3 | 0.8252445 | 22.45605 | 181120.231 | 1.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6198533489
2 ^1Ag -108.5497345858
3 ^1Ag -108.5182383809
1 ^3Ag -108.4230395753
2 ^3Ag -108.4047721770
3 ^3Ag -108.3014353927
1 ^1B3u -108.7733518594
2 ^1B3u -108.5221354857
3 ^1B3u -108.4628425736
1 ^3B3u -108.8582286853
2 ^3B3u -108.6066005499
3 ^3B3u -108.5383541803
1 ^1B2u -108.7733518594
2 ^1B2u -108.5221354857
3 ^1B2u -108.4628425736
1 ^3B2u -108.8582286853
2 ^3B2u -108.6066005499
3 ^3B2u -108.5383541803
1 ^1B1g -108.5497341595
2 ^1B1g -108.5182383006
3 ^1B1g -108.4678821411
1 ^3B1g -108.6195328003
2 ^3B1g -108.5608264159
3 ^3B1g -108.5463031470
1 ^1B1u -108.9141300825
2 ^1B1u -108.6926538666
3 ^1B1u -108.4744889352
1 ^3B1u -109.0295534845
2 ^3B1u -108.9767619609
3 ^3B1u -108.5504846989
1 ^1B2g -108.9467482395
2 ^1B2g -108.4623344140
3 ^1B2g -108.4045604257
1 ^3B2g -108.9975828171
2 ^3B2g -108.5039061714
3 ^3B2g -108.4503567465
1 ^1B3g -108.9467482395
2 ^1B3g -108.4623344140
3 ^1B3g -108.4045604257
1 ^3B3g -108.9975828171
2 ^3B3g -108.5039061714
3 ^3B3g -108.4503567465
1 ^1Au -108.9313765777
2 ^1Au -108.9141301442
3 ^1Au -108.2616609516
1 ^3Au -108.9767615269
2 ^3Au -108.9423138642
3 ^3Au -108.4426007136
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2678452155
Total CC3 energy: -109.2832138342
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5807645 | 15.80341 | 127463.082 | 0.55 |
| ^1Ag | 2 | 0.6567118 | 17.87004 | 144131.586 | 0.32 |
| ^1Ag | 3 | 0.6569646 | 17.87692 | 144187.064 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7617651 | 20.72868 | 167188.103 | 6.86 |
| ^3Ag | 2 | 0.8568697 | 23.31661 | 188061.158 | 95.55 |
| ^3Ag | 3 | 0.9609563 | 26.14895 | 210905.524 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4809574 | 13.08752 | 105557.958 | 68.77 |
| ^1B3u | 2 | 0.6609096 | 17.98426 | 145052.881 | 21.75 |
| ^1B3u | 3 | 0.7174657 | 19.52323 | 157465.514 | 2.14 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4075676 | 11.09048 | 89450.755 | 96.55 |
| ^3B3u | 2 | 0.5767228 | 15.69343 | 126576.021 | 1.70 |
| ^3B3u | 3 | 0.6314852 | 17.18359 | 138594.972 | 9.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4809574 | 13.08752 | 105557.958 | 68.77 |
| ^1B2u | 2 | 0.6609096 | 17.98426 | 145052.881 | 21.75 |
| ^1B2u | 3 | 0.7174657 | 19.52323 | 157465.514 | 2.14 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4075676 | 11.09048 | 89450.755 | 96.55 |
| ^3B2u | 2 | 0.5767228 | 15.69343 | 126576.021 | 1.70 |
| ^3B2u | 3 | 0.6314852 | 17.18359 | 138594.972 | 9.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6567096 | 17.86998 | 144131.099 | 0.16 |
| ^1B1g | 2 | 0.6569647 | 17.87692 | 144187.079 | 0.00 |
| ^1B1g | 3 | 0.7260146 | 19.75586 | 159341.779 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5841434 | 15.89535 | 128204.648 | 0.21 |
| ^3B1g | 2 | 0.6235038 | 16.96640 | 136843.261 | 0.12 |
| ^3B1g | 3 | 0.6416715 | 17.46077 | 140830.613 | 0.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3463401 | 9.42439 | 76012.856 | 96.40 |
| ^1B1u | 2 | 0.5386235 | 14.65669 | 118214.199 | 96.88 |
| ^1B1u | 3 | 0.7855466 | 21.37581 | 172407.559 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2383203 | 6.48502 | 52305.254 | 99.48 |
| ^3B1u | 2 | 0.2882520 | 7.84374 | 63263.996 | 99.45 |
| ^3B1u | 3 | 0.7058865 | 19.20815 | 154924.168 | 92.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3186589 | 8.67115 | 69937.544 | 92.95 |
| ^1B2g | 2 | 0.7759545 | 21.11480 | 170302.324 | 51.45 |
| ^1B2g | 3 | 0.8110223 | 22.06904 | 177998.827 | 65.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2683536 | 7.30227 | 58896.815 | 98.57 |
| ^3B2g | 2 | 0.7327656 | 19.93957 | 160823.462 | 30.15 |
| ^3B2g | 3 | 0.7524935 | 20.47639 | 165153.227 | 94.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3186589 | 8.67115 | 69937.544 | 92.95 |
| ^1B3g | 2 | 0.7759545 | 21.11480 | 170302.324 | 51.45 |
| ^1B3g | 3 | 0.8110223 | 22.06904 | 177998.827 | 65.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2683536 | 7.30227 | 58896.815 | 98.57 |
| ^3B3g | 2 | 0.7327656 | 19.93957 | 160823.462 | 30.15 |
| ^3B3g | 3 | 0.7524935 | 20.47639 | 165153.227 | 94.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3307559 | 9.00033 | 72592.527 | 97.94 |
| ^1Au | 2 | 0.3463402 | 9.42440 | 76012.877 | 96.40 |
| ^1Au | 3 | 0.8987568 | 24.45642 | 197254.305 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2882449 | 7.84354 | 63262.452 | 99.45 |
| ^3Au | 2 | 0.3187733 | 8.67426 | 69962.646 | 98.96 |
| ^3Au | 3 | 0.7411361 | 20.16734 | 162660.565 | 1.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7024492967
2 ^1Ag -108.6265020017
3 ^1Ag -108.6262492239
1 ^3Ag -108.5214487817
2 ^3Ag -108.4263441405
3 ^3Ag -108.3222575495
1 ^1B3u -108.8022563853
2 ^1B3u -108.6223042725
3 ^1B3u -108.5657481545
1 ^3B3u -108.8756461999
2 ^3B3u -108.7064910400
3 ^3B3u -108.6517286716
1 ^1B2u -108.8022563853
2 ^1B2u -108.6223042725
3 ^1B2u -108.5657481545
1 ^3B2u -108.8756461999
2 ^3B2u -108.7064910400
3 ^3B2u -108.6517286716
1 ^1B1g -108.6265042216
2 ^1B1g -108.6262491591
3 ^1B1g -108.5571992613
1 ^3B1g -108.6990704731
2 ^3B1g -108.6597100527
3 ^3B1g -108.6415423409
1 ^1B1u -108.9368737757
2 ^1B1u -108.7445903058
3 ^1B1u -108.4976671886
1 ^3B1u -109.0448935598
2 ^3B1u -108.9949618584
3 ^3B1u -108.5773273797
1 ^1B2g -108.9645549338
2 ^1B2g -108.5072593429
3 ^1B2g -108.4721914977
1 ^3B2g -109.0148601952
2 ^3B2g -108.5504482158
3 ^3B2g -108.5307203549
1 ^1B3g -108.9645549338
2 ^1B3g -108.5072593429
3 ^1B3g -108.4721914977
1 ^3B3g -109.0148601952
2 ^3B3g -108.5504482158
3 ^3B3g -108.5307203549
1 ^1Au -108.9524579418
2 ^1Au -108.9368736798
3 ^1Au -108.3844570830
1 ^3Au -108.9949688893
2 ^3Au -108.9644405600
3 ^3Au -108.5420777602
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1717.736 351.300
Date and time (Linux) : Wed Oct 9 08:31:52 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 minutes 38 seconds
Total wall time used in DALTON: 5 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 08:31:52 2019
Host name : nazare014.cluster
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