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BSE-PES/Data/diatomics/N2/DZ/n2_n2-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 08:25:54 2019
Host name : nazare024.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 1.700
*******************************************************************
*********** 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 0.85000000 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 0.8500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.666221 0.000000 1.000000 0.000000
IC 5.666221 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89191.55 MHz ( 2.975110 cm-1)
@ Nuclear repulsion energy : 28.823529411765 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
-15.760481 -1.421138 -0.420211
Huckel EHT eigenvalues for symmetry : 2
-0.690547
Huckel EHT eigenvalues for symmetry : 3
-0.690547
Huckel EHT eigenvalues for symmetry : 5
-15.721228 -0.794022 -0.160519
Huckel EHT eigenvalues for symmetry : 6
-0.326853
Huckel EHT eigenvalues for symmetry : 7
-0.326853
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:54 2019
Host name : nazare024.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 -108.266981106 3.44D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.997488
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.763657981 6.13D-01 -4.97D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.976003
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.781207939 1.16D-01 -1.75D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983751
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.782229071 1.91D-02 -1.02D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983452
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.782259307 1.64D-03 -3.02D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983553
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.782259564 1.87D-04 -2.57D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983552
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.782259568 2.42D-05 -3.37D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983553
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.782259568 1.21D-06 -6.32D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983553
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.782259568 1.86D-07 -1.42D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.782259567569 1.86D-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 -15.63324403 -1.61519268 -0.63961482 0.75123165 0.88769895
1.70431760 2.89411873 3.85118914
2 B3u -0.71120382 0.80114305 2.13131788
3 B2u -0.71120382 0.80114305 2.13131788
4 B1g 1.70431760
5 B1u -15.61874290 -0.70461252 0.62644881 1.38116847 1.92343600
2.45363709 4.17805120 4.53713310
6 B2g 0.29268852 1.11383980 3.24049421
7 B3g 0.29268852 1.11383980 3.24049421
8 Au 2.45363709
E(LUMO) : 0.29268852 au (symmetry 6)
- E(HOMO) : -0.63961482 au (symmetry 1)
------------------------------------------
gap : 0.93230334 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: -108.782259567569
@ Nuclear repulsion: 28.823529411765
@ Electronic energy: -137.605788979333
@ Final gradient norm: 0.000000186034
Date and time (Linux) : Wed Oct 9 08:25:54 2019
Host name : nazare024.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 0.7062 -0.0420 0.0024 -0.1977 -0.3356 -0.0000 -0.4300
2 N :s 0.0048 0.6380 0.2044 -0.7348 -1.4535 -0.0000 -0.8985
3 N :s -0.0002 -0.2214 0.2472 0.5538 1.9690 0.0000 1.1466
4 N :pz -0.0040 -0.3900 0.6684 0.5059 -0.5295 0.0000 0.3055
5 N :pz 0.0022 0.1567 -0.1165 -1.3538 0.4791 -0.0000 -0.8904
6 N :dxx -0.0014 -0.0087 0.0060 -0.0256 -0.1074 -0.3092 -0.4310
7 N :dyy -0.0014 -0.0087 0.0060 -0.0256 -0.1074 0.3092 -0.4310
8 N :dzz -0.0001 0.0233 -0.0209 -0.0421 -0.1627 -0.0000 0.3736
Orbital 8
1 N :s 0.5801
2 N :s 3.2175
3 N :s -1.1412
4 N :pz -0.0799
5 N :pz 0.2201
6 N :dxx -0.4013
7 N :dyy -0.4013
8 N :dzz -0.8341
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6585 -0.8435 0.5508
2 N :px -0.0992 1.0045 -0.3648
3 N :dxz -0.0518 0.0960 0.6200
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6585 -0.8435 0.5508
2 N :py -0.0992 1.0045 -0.3648
3 N :dyz -0.0518 0.0960 0.6200
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6185
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7095 -0.0055 0.0144 -0.5087 -0.4457 -0.0000 0.7387
2 N :s 0.0089 0.5891 -0.3197 -1.7291 -2.0446 -0.0000 3.2855
3 N :s -0.0037 0.0676 -6.9281 8.5831 9.7380 0.0000 2.5074
4 N :pz -0.0054 0.3655 -0.0787 -0.7981 0.3811 -0.0000 -2.2248
5 N :pz 0.0025 -0.0225 3.6231 -2.1743 -3.5336 -0.0000 -0.6663
6 N :dxx -0.0010 0.0038 0.0165 -0.0459 -0.2145 -0.4247 -0.4963
7 N :dyy -0.0010 0.0038 0.0165 -0.0459 -0.2145 0.4247 -0.4963
8 N :dzz 0.0003 -0.0061 -0.0438 -0.1949 0.2351 0.0000 0.4312
Orbital 8
1 N :s -0.6337
2 N :s -0.7588
3 N :s 6.1744
4 N :pz 1.4672
5 N :pz -2.3141
6 N :dxx -0.5540
7 N :dyy -0.5540
8 N :dzz -0.8578
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5774 -1.0844 -0.9822
2 N :px 0.6496 1.8056 -0.1489
3 N :dxz 0.0078 -0.1748 1.3500
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5774 -1.0844 -0.9822
2 N :py 0.6496 1.8056 -0.1489
3 N :dyz 0.0078 -0.1748 1.3500
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8495
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 08:25:54 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.0497833655419697
Iter. 1: Coupled cluster CC2 energy : -109.0497602128649390
Iter. 2: Coupled cluster CC2 energy : -109.0514549798071471
Iter. 3: Coupled cluster CC2 energy : -109.0515916327051400
Iter. 4: Coupled cluster CC2 energy : -109.0515810304195554
Iter. 5: Coupled cluster CC2 energy : -109.0515810869556503
Iter. 6: Coupled cluster CC2 energy : -109.0515811814564415
Iter. 7: Coupled cluster CC2 energy : -109.0515811749514370
CC2 energy converged to within 0.10D-07 is -109.051581174951
Final 2-norm of the CC vector function: 1.73587271D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7822595676
Total MP2 energy: -109.0497833655
Total CC2 energy: -109.0515811750
+--------------------------------------------+
! 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. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9448788004 25.7114600706
2 0.9853873144 26.8137528089
3 1.0924031909 29.7258029389
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.106702374511585
@@ 1 2 -108.066193860509600
@@ 1 3 -107.959177984082245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5067 %
Double Excitation Contribution : 3.4933 %
||T1||/||T2|| : 5.2561
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 | | -0.311573 |
| 5 5 | 1 2 | 26 | | 0.891569 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.039909 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075419 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075419 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.043263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5092 %
Double Excitation Contribution : 4.4908 %
||T1||/||T2|| : 4.6117
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 | | 0.901728 |
| 5 5 | 1 2 | 26 | | 0.337764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046576 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.065778 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.065779 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.088084 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.088084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0602 %
Double Excitation Contribution : 1.9398 %
||T1||/||T2|| : 7.1099
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 | | 0.700198 |
| 3 3 | 1 1 | 18 | | -0.700179 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | -0.050576 |
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.050570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027856
--------------------------
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. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8583019893 23.3555851996
2 0.9598365559 26.1184813027
3 1.0124701448 27.5507141101
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.193279185631241
@@ 1 2 -108.091744619002100
@@ 1 3 -108.039111030192700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4453 %
Double Excitation Contribution (+/-): 0.1532 % / 0.4015 %
||T1||/||T2|| : 13.3896
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 | | -0.479263 |
| 1 1 | 2 3 | 12 | | 0.278752 |
| 5 5 | 1 2 | 26 | | 0.817345 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.022764 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.022764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7228 %
Double Excitation Contribution (+/-): 0.4144 % / 0.8628 %
||T1||/||T2|| : 8.7919
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 | | 0.833425 |
| 1 1 | 2 3 | 12 | | 0.339671 |
| 5 5 | 1 2 | 26 | | 0.327014 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.030601 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.030601 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025541 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025540 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039014 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3741 %
Double Excitation Contribution (+/-): 0.6040 % / 1.0220 %
||T1||/||T2|| : 7.7783
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 | | 0.249317 |
| 1 1 | 2 3 | 12 | | -0.638376 |
| 2 2 | 1 1 | 16 | | -0.404734 |
| 3 3 | 1 1 | 18 | | -0.404741 |
| 5 5 | 1 2 | 26 | | 0.422645 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.032239 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.036687 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.032238 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.036691 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.033772 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.033772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025503
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5964735927 16.2308721013
2 0.9831854489 26.7538370003
3 1.0973612820 29.8607194613
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.455107582278458
@@ 2 2 -108.068395726027930
@@ 2 3 -107.954219892963152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6281 %
Double Excitation Contribution : 4.3719 %
||T1||/||T2|| : 4.6769
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 | | 0.968736 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116609 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5442 %
Double Excitation Contribution : 3.4558 %
||T1||/||T2|| : 5.2855
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 | | 0.978104 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.043755 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.045674 |
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.038258 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.038030 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075042 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.075979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9628 %
Double Excitation Contribution : 2.0372 %
||T1||/||T2|| : 6.9345
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 | | 0.980169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.055027 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.040688 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.036812 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.036433 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.036186 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.034347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028546
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4887149548 13.2986104029
2 0.9565157103 26.0281164966
3 1.0630238633 28.9263507679
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.562866220199240
@@ 2 2 -108.095065464623076
@@ 2 3 -107.988557311678420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0622 %
Double Excitation Contribution (+/-): 0.2430 % / 0.6949 %
||T1||/||T2|| : 10.2776
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 | | 0.983512 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029607 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.029686 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041436 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9873 %
Double Excitation Contribution (+/-): 0.3026 % / 0.7100 %
||T1||/||T2|| : 9.8868
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 | | 0.979235 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.028649 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.025030 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035895 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.036140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.1200 % / 0.3959 %
||T1||/||T2|| : 13.8857
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 | | 0.971194 |
| 1 2 | 2 1 | 8 | | 0.206102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.017429 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.019794 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.017327 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.014405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014366
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5964735927 16.2308721013
2 0.9831854489 26.7538370003
3 1.0973612820 29.8607194613
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.455107582278458
@@ 3 2 -108.068395726027916
@@ 3 3 -107.954219892963152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6281 %
Double Excitation Contribution : 4.3719 %
||T1||/||T2|| : 4.6769
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 | | 0.968736 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091529 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5442 %
Double Excitation Contribution : 3.4558 %
||T1||/||T2|| : 5.2855
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 | | 0.978104 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.043755 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.045674 |
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.038258 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.038030 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.075979 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9628 %
Double Excitation Contribution : 2.0372 %
||T1||/||T2|| : 6.9345
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 | | 0.980169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.055027 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.036812 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.036433 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.040688 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.034347 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.036186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028546
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4887149548 13.2986104029
2 0.9565157103 26.0281164966
3 1.0630238633 28.9263507679
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.562866220199240
@@ 3 2 -108.095065464623076
@@ 3 3 -107.988557311678420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0622 %
Double Excitation Contribution (+/-): 0.2430 % / 0.6949 %
||T1||/||T2|| : 10.2776
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 | | 0.983512 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041436 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029607 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020768 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9873 %
Double Excitation Contribution (+/-): 0.3026 % / 0.7100 %
||T1||/||T2|| : 9.8868
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 | | 0.979235 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.028649 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.025030 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.036140 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4840 %
Double Excitation Contribution (+/-): 0.1200 % / 0.3959 %
||T1||/||T2|| : 13.8857
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 | | 0.971194 |
| 1 3 | 2 1 | 9 | | 0.206102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.017429 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.017327 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.019794 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.014405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014366
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.739
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0924034183 29.7258091270
2 1.0954546791 29.8088381580
3 1.7833535212 48.5275178465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.959177756675601
@@ 4 2 -107.956126495836173
@@ 4 3 -107.268227653791868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8453 %
Double Excitation Contribution : 2.1547 %
||T1||/||T2|| : 6.7387
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 | | 0.699421 |
| 3 2 | 1 1 | 4 | | 0.699421 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.031617 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038322 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038322 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.031617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0111 %
Double Excitation Contribution : 1.9889 %
||T1||/||T2|| : 7.0200
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 | | -0.700029 |
| 3 2 | 1 1 | 4 | | 0.700029 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.031650 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.034142 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.034142 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.031650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7893 %
Double Excitation Contribution : 28.2107 %
||T1||/||T2|| : 1.5952
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 | | 0.846129 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.507936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.169457
Printed all double excitations greater than 0.106227
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 4
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 1.0681372418 29.0654928767
2 1.0961426725 29.8275594094
3 1.7898631829 48.7046547533
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.983443933109498
@@ 4 2 -107.955438502484412
@@ 4 3 -107.261717992047124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4531 %
Double Excitation Contribution (+/-): 0.1110 % / 0.4359 %
||T1||/||T2|| : 13.4847
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 | | 0.705128 |
| 3 2 | 1 1 | 4 | | 0.705128 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016905 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.016905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.1145 % / 0.5077 %
||T1||/||T2|| : 12.6389
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 | | -0.704894 |
| 3 2 | 1 1 | 4 | | 0.704894 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.019316 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.019316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9843 %
Double Excitation Contribution (+/-): 0.2787 % / 0.7370 %
||T1||/||T2|| : 9.8721
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 | | -0.990835 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.025596 |
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.025596 |
| 8 5 1 1 | 1 3 2 2 | 2 9 | (-) 1093 | -0.020642 |
| 4 5 5 1 | 1 2 1 2 | 10 8 | (-) 1090 | -0.020642 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.035026 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.035026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020156
*******************************************************************************
--------------------------
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 0.5830895516 15.8666738161
2 0.7743850487 21.0720890863
3 0.8700067893 23.6740890092
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.468491623400411
@@ 5 2 -108.277196126263576
@@ 5 3 -108.181574385641539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2404 %
Double Excitation Contribution : 1.7596 %
||T1||/||T2|| : 7.4721
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 | | -0.694788 |
| 7 3 | 1 1 | 22 | | 0.694788 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.028201 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.028416 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.028416 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.028201 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.036506 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.036506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8321 %
Double Excitation Contribution : 2.1679 %
||T1||/||T2|| : 6.7178
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 | | 0.671082 |
| 7 3 | 1 1 | 22 | | 0.671082 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.039343 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.039343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1481 %
Double Excitation Contribution : 3.8519 %
||T1||/||T2|| : 4.9961
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 | | 0.959778 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.044623 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047794 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.050199 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.080573 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.039755 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.080573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039253
*******************************************************************************
--------------------------
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 0.4848967508 13.1947117876
2 0.5285925303 14.3837344325
3 0.8138377187 22.1456508480
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.566684424172792
@@ 5 2 -108.522988644652415
@@ 5 3 -108.237743456255870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6179 %
Double Excitation Contribution (+/-): 0.1187 % / 0.2634 %
||T1||/||T2|| : 16.1460
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 | | 0.691304 |
| 7 3 | 1 1 | 22 | | 0.691304 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.002705 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.002705 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003960 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003960 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.002707 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.002707 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004318 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003857 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003723 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006088 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011566 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003340 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009676 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.003742 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002974 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003138 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005945 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003679 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003455 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003798 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004391 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006556 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002553 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003591 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002490 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003402 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004318 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003857 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003723 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006088 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003455 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003798 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004391 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006556 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009433 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002490 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002708 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009676 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004082 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003402 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002553 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003591 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009038 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.003742 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011566 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.003340 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.002974 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003138 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005945 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003679 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003985 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004459 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003985 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004459 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002742 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009066 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002692 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009066 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004832 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.002781 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003273 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003009 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004284 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003942 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002969 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004057 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005583 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005583 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004609 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003285 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003460 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003033 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004785 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003449 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004964 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.005756 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003079 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003568 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002685 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008079 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008079 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003296 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002685 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007694 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003830 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009066 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002742 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009066 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002692 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004832 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.002781 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003273 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003009 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005583 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004284 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003942 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002969 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004057 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005583 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002685 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004609 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003460 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004964 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.005756 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003449 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003568 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003033 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004785 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008079 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003079 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003285 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002685 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007694 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008079 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003296 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003830 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003857 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003857 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009433 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004082 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009038 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.002473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5983 %
Double Excitation Contribution (+/-): 0.1022 % / 0.2995 %
||T1||/||T2|| : 15.7465
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 | | -0.695059 |
| 7 3 | 1 1 | 22 | | 0.695059 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003176 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004091 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003176 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004091 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.002578 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.002578 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004388 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004120 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004165 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.006340 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011810 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.003323 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.003217 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.010774 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004473 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003464 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005506 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004072 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003625 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003884 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004674 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006460 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002876 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003671 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.011072 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004658 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003126 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004388 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004120 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004165 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006340 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003625 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003884 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004674 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006460 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003050 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.011072 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003126 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008953 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.003217 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003748 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004658 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002876 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003671 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004873 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.010774 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011810 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.003323 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004473 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003464 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005506 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004072 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003745 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004398 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003745 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004398 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002885 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009129 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002769 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005197 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005018 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002904 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003407 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003063 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004366 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004017 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003070 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004108 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005465 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004678 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003257 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003473 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003791 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003032 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004191 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003208 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005061 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003768 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004876 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006665 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003569 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002638 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003375 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003620 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.007777 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003305 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002733 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003766 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003767 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005197 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002885 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009129 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002769 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005018 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.002904 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003407 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003063 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004366 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004017 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003070 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004108 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005465 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002733 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003791 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004678 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002785 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003032 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003473 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004191 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003766 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004876 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006665 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003768 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003375 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003208 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005061 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003569 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002638 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003257 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003620 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007777 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003305 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003767 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004398 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004910 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002875 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002846 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003684 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004475 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004398 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004910 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002875 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002846 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008953 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003050 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003748 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004873 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003684 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.002535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1074 %
Double Excitation Contribution (+/-): 0.2737 % / 0.6189 %
||T1||/||T2|| : 10.5371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.232788 |
| 5 1 | 1 3 | 13 | | 0.945594 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.032843 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.032843 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.020489 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.020489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018896
*******************************************************************************
--------------------------
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. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4823159460 13.1244845159
2 1.0088300997 27.4516634466
3 1.0463008239 28.4712937174
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.569265228997992
@@ 6 2 -108.042751075209978
@@ 6 3 -108.005280351086185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5015 %
Double Excitation Contribution : 3.4985 %
||T1||/||T2|| : 5.2520
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 | | 0.972224 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.044703 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.100697 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078563 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0394 %
Double Excitation Contribution : 2.9606 %
||T1||/||T2|| : 5.7251
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 | | 0.982156 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.038129 |
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.038365 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.051591 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.051278 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.047332 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.063029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2246 %
Double Excitation Contribution : 3.7754 %
||T1||/||T2|| : 5.0485
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 | | 0.975154 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.043711 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.081203 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081646 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.049676 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038861
*******************************************************************************
--------------------------
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. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4214854044 11.4692012780
2 0.9861476292 26.8344420263
3 1.0319368751 28.0804307897
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.630095770551904
@@ 6 2 -108.065433545738571
@@ 6 3 -108.019644299815695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.2418 % / 0.6018 %
||T1||/||T2|| : 10.8419
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 | | 0.983758 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026590 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037786 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018804 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.2331 % / 0.6053 %
||T1||/||T2|| : 10.8749
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 | | 0.278207 |
| 5 2 | 1 1 | 10 | | 0.943149 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.024236 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.024608 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.022186 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.020581 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.021730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9213 %
Double Excitation Contribution (+/-): 0.2960 % / 0.7828 %
||T1||/||T2|| : 9.5762
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 | | 0.934977 |
| 5 2 | 1 1 | 10 | | -0.295301 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.027978 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035827 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.025919 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.036896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020772
*******************************************************************************
--------------------------
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. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4823159460 13.1244845159
2 1.0088300997 27.4516634466
3 1.0463008239 28.4712937174
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.569265228997992
@@ 7 2 -108.042751075209978
@@ 7 3 -108.005280351086185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5015 %
Double Excitation Contribution : 3.4985 %
||T1||/||T2|| : 5.2520
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 | | 0.972224 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.044703 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.100697 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078563 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0394 %
Double Excitation Contribution : 2.9606 %
||T1||/||T2|| : 5.7251
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 | | 0.982156 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.038129 |
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.038365 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.051591 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.047332 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.051278 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.063029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2246 %
Double Excitation Contribution : 3.7754 %
||T1||/||T2|| : 5.0485
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 | | 0.975154 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.081203 |
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.043711 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081646 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.049676 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038861
*******************************************************************************
--------------------------
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. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4214854044 11.4692012780
2 0.9861476292 26.8344420263
3 1.0319368751 28.0804307897
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.630095770551904
@@ 7 2 -108.065433545738571
@@ 7 3 -108.019644299815695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.2418 % / 0.6018 %
||T1||/||T2|| : 10.8419
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 | | 0.983758 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026590 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026511 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037786 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.2331 % / 0.6053 %
||T1||/||T2|| : 10.8749
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 | | 0.278207 |
| 5 3 | 1 1 | 11 | | 0.943149 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.024236 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.021730 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.022186 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.024608 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.020581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9213 %
Double Excitation Contribution (+/-): 0.2960 % / 0.7828 %
||T1||/||T2|| : 9.5762
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 | | 0.934977 |
| 5 3 | 1 1 | 11 | | -0.295301 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.027978 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035827 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.025919 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.036896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020772
*******************************************************************************
--------------------------
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 0.5679039811 15.4534534247
2 0.5830897906 15.8666803216
3 1.3638150290 37.1112947459
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.483677193828044
@@ 8 2 -108.468491384325006
@@ 8 3 -107.687766145935939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5942 %
Double Excitation Contribution : 1.4058 %
||T1||/||T2|| : 8.3747
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 | | -0.694369 |
| 7 2 | 1 1 | 4 | | 0.694371 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005041 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005041 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.004864 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.004864 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006250 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008179 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006250 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008179 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009879 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005759 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008597 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013697 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.004789 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018256 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009017 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010137 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008247 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009042 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009349 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008247 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009880 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005759 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.004789 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018256 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008597 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013696 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009017 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009042 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009349 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010137 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007449 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008801 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007449 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008801 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.018988 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.004834 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.018988 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010483 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006035 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006301 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011791 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.008887 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008209 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006365 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008485 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011791 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007522 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006152 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008235 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008235 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005429 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007522 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006152 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.016545 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.016545 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005429 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007783 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.004834 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.018989 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.018989 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010484 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006035 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006301 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.008888 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008209 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006365 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008485 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011791 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011791 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005429 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007522 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006152 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006152 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007522 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.016545 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008235 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008235 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005429 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.016545 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007783 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009879 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013395 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006688 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009017 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008009 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013200 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013140 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005759 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.004896 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009385 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015195 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011328 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008198 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017203 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011248 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007059 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016290 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005759 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.004896 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013396 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006688 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017204 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009879 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011247 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013200 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009385 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016290 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011328 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008198 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007059 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009017 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015195 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008009 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.004743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2405 %
Double Excitation Contribution : 1.7595 %
||T1||/||T2|| : 7.4721
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 | | 0.694789 |
| 7 2 | 1 1 | 4 | | 0.694786 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036504 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7325 %
Double Excitation Contribution : 4.2675 %
||T1||/||T2|| : 4.7363
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 | | 0.686203 |
| 7 2 | 2 1 | 5 | | 0.686556 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.047686 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.057574 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.057597 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.047664 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.052914 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.045555 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.052895 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.045535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041316
*******************************************************************************
--------------------------
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 0.5285934736 14.3837601007
2 0.5654577436 15.3868879166
3 1.3430304595 36.5457178389
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.522987701364457
@@ 8 2 -108.486123431315718
@@ 8 3 -107.708550715461584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5983 %
Double Excitation Contribution (+/-): 0.1022 % / 0.2994 %
||T1||/||T2|| : 15.7468
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 | | 0.695064 |
| 7 2 | 1 1 | 4 | | 0.695055 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.002578 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.002578 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003175 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004090 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003175 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004091 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004121 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004039 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006347 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004555 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007749 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003354 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003814 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004841 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004515 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003815 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004121 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008953 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004555 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004872 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007749 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004039 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006347 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003050 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004841 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003748 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004514 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003354 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003745 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004398 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003744 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004398 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009129 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002884 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005197 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.002769 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005016 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.002904 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003408 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003062 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005464 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004366 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004018 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003069 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004108 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004678 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003257 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003473 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004191 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002733 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003767 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.003791 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003032 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003208 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005061 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003684 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003768 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004876 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.006666 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003568 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.002638 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003375 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007777 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003305 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003620 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003767 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002884 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005196 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.002769 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009129 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005017 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.002904 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003407 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003062 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004366 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004018 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003069 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004108 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005464 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.003791 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004678 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002786 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003032 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003620 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004877 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.006666 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003768 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003375 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007777 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003568 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.002638 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003257 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003474 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004191 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003208 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005061 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002733 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003767 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003684 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003305 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003767 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004397 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004910 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.006327 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003295 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004475 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003625 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003884 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004165 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.006340 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004674 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006460 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002875 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002846 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004473 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005951 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.005505 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004072 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004387 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008699 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004156 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003464 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007996 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002875 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002846 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004387 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008953 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.006327 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004872 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003296 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008699 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004398 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004910 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004156 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004165 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.006341 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004473 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003049 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007996 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003748 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005505 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004072 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003464 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004475 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005951 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003624 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003884 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004674 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.002535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4516 %
Double Excitation Contribution (+/-): 0.1275 % / 0.4209 %
||T1||/||T2|| : 13.4668
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 | | 0.697259 |
| 7 2 | 1 1 | 4 | | -0.697258 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017952 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9169 %
Double Excitation Contribution (+/-): 0.1863 % / 0.8968 %
||T1||/||T2|| : 9.5564
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 | | 0.693348 |
| 7 2 | 2 1 | 5 | | 0.693270 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.024057 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.024050 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.021940 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.021952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020815
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 : -109.0515811749514370
Iter. 1: Coupled cluster CCSD energy : -109.0560303182189301
Iter. 2: Coupled cluster CCSD energy : -109.0613086999272383
Iter. 3: Coupled cluster CCSD energy : -109.0613391631600138
Iter. 4: Coupled cluster CCSD energy : -109.0614654841611326
Iter. 5: Coupled cluster CCSD energy : -109.0614796873789913
Iter. 6: Coupled cluster CCSD energy : -109.0614802317238059
Iter. 7: Coupled cluster CCSD energy : -109.0614806786406206
Iter. 8: Coupled cluster CCSD energy : -109.0614806728025457
CCSD energy converged to within 0.10D-07 is -109.061480672803
Final 2-norm of the CC vector function: 1.57184304D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0515811750
Total CCSD energy: -109.0614806728
+--------------------------------------------+
! 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 0.9359455343 25.4683735337
2 0.9831890153 26.7539340477
3 1.0255667287 27.9070902874
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.125535138492737
@@ 1 2 -108.078291657452596
@@ 1 3 -108.035913944110646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0089 %
Double Excitation Contribution : 6.9911 %
||T1||/||T2|| : 3.6474
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 | | -0.359110 |
| 2 2 | 1 1 | 16 | | -0.198752 |
| 3 3 | 1 1 | 18 | | -0.198752 |
| 5 5 | 1 2 | 26 | | 0.848936 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053435 |
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.058997 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.058997 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.080180 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.080180 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.053763 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.053896 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.053763 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.053896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192882
Printed all double excitations greater than 0.052882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6903 %
Double Excitation Contribution : 8.3097 %
||T1||/||T2|| : 3.3218
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 | | 0.877805 |
| 5 5 | 1 2 | 26 | | 0.345818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061952 |
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.065358 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.065358 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.065897 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.065897 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.094950 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.094950 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.083769 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.083770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8521 %
Double Excitation Contribution : 77.1479 %
||T1||/||T2|| : 0.5443
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 | | 0.243453 |
| 1 1 | 2 3 | 12 | | 0.244554 |
| 5 5 | 1 2 | 26 | | 0.306568 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.301730 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.301734 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.503389 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.503396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.095608
Printed all double excitations greater than 0.175668
--------------------------
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 0.8543663186 23.2484901522
2 0.9579374257 26.0668033387
3 1.0141241057 27.5957206774
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.207114354174777
@@ 1 2 -108.103543247145666
@@ 1 3 -108.047356567081522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1014 %
Double Excitation Contribution (+/-): 0.1301 % / 0.7686 %
||T1||/||T2|| : 10.5015
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 | | -0.490243 |
| 1 1 | 2 3 | 12 | | 0.285814 |
| 5 5 | 1 2 | 26 | | 0.806838 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026110 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026110 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026989 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5688 %
Double Excitation Contribution (+/-): 0.3088 % / 1.1224 %
||T1||/||T2|| : 8.2989
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 | | 0.803377 |
| 1 1 | 2 3 | 12 | | 0.410323 |
| 5 5 | 1 2 | 26 | | 0.298980 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024644 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024644 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024214 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024214 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041613 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3973 %
Double Excitation Contribution (+/-): 0.4407 % / 1.1620 %
||T1||/||T2|| : 7.8355
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 | | 0.301565 |
| 1 1 | 2 3 | 12 | | -0.475336 |
| 2 2 | 1 1 | 16 | | -0.493632 |
| 3 3 | 1 1 | 18 | | -0.493641 |
| 5 5 | 1 2 | 26 | | 0.415636 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.026180 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033735 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.026180 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033735 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.029800 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.029801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025320
*******************************************************************************
--------------------------
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 0.5851397556 15.9224627048
2 0.9760014889 26.5583515027
3 1.0874431232 29.5908326330
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.476340917252031
@@ 2 2 -108.085479183949190
@@ 2 3 -107.974037549560947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8935 %
Double Excitation Contribution : 8.1065 %
||T1||/||T2|| : 3.3669
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 | | 0.949223 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184760 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.113006 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.071370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191722
Printed all double excitations greater than 0.056944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1215 %
Double Excitation Contribution : 5.8785 %
||T1||/||T2|| : 4.0014
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 | | 0.965558 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.058774 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.048970 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.061102 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.057235 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.062612 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.078482 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.084715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1027 %
Double Excitation Contribution : 4.8973 %
||T1||/||T2|| : 4.4067
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 | | 0.968148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.061092 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.046276 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.047980 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.048571 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.086992 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.050998 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.077580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044260
*******************************************************************************
--------------------------
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 0.4845601424 13.1855522075
2 0.9492118982 25.8293696580
3 1.0503140296 28.5804986006
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.576920530407733
@@ 2 2 -108.112268774623999
@@ 2 3 -108.011166643202486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6849 %
Double Excitation Contribution (+/-): 0.2037 % / 1.1114 %
||T1||/||T2|| : 8.6627
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 | | 0.981242 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032815 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.030177 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.057889 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024087 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.026642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2976 %
Double Excitation Contribution (+/-): 0.2542 % / 1.4481 %
||T1||/||T2|| : 7.5988
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 | | 0.976600 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.026912 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039468 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.028817 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.040215 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040735 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.027130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3178 %
Double Excitation Contribution (+/-): 17.1234 % / 74.5588 %
||T1||/||T2|| : 0.3012
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 | | -0.143574 |
| 1 2 | 2 1 | 8 | | 0.116204 |
| 2 1 | 1 3 | 5 | | 0.192855 |
| 6 5 | 2 2 | 17 | | 0.069254 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.548213 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.395462 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.613682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.057681
Printed all double excitations greater than 0.191502
*******************************************************************************
--------------------------
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 0.5851397556 15.9224627048
2 0.9760014889 26.5583515027
3 1.0874431232 29.5908326330
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.476340917252045
@@ 3 2 -108.085479183949190
@@ 3 3 -107.974037549560947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8935 %
Double Excitation Contribution : 8.1065 %
||T1||/||T2|| : 3.3669
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 | | 0.949223 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.113006 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184760 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.071370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.191722
Printed all double excitations greater than 0.056944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1215 %
Double Excitation Contribution : 5.8785 %
||T1||/||T2|| : 4.0014
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 | | 0.965558 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.058774 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.048970 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.061102 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.057235 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.062612 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.084715 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.078482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1027 %
Double Excitation Contribution : 4.8973 %
||T1||/||T2|| : 4.4067
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 | | 0.968148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.061092 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.046276 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.047980 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.048571 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.086992 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.050998 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.077580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044260
*******************************************************************************
--------------------------
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 0.4845601424 13.1855522075
2 0.9492118982 25.8293696580
3 1.0503140296 28.5804986006
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.576920530407733
@@ 3 2 -108.112268774623999
@@ 3 3 -108.011166643202486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6849 %
Double Excitation Contribution (+/-): 0.2037 % / 1.1114 %
||T1||/||T2|| : 8.6627
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 | | 0.981242 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.057889 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032815 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024087 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.030177 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.026642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2976 %
Double Excitation Contribution (+/-): 0.2542 % / 1.4481 %
||T1||/||T2|| : 7.5988
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 | | 0.976600 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.026912 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039468 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.028817 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.040735 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.040215 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.027130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3178 %
Double Excitation Contribution (+/-): 17.1234 % / 74.5588 %
||T1||/||T2|| : 0.3012
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 | | -0.143574 |
| 1 3 | 2 1 | 9 | | 0.116204 |
| 3 1 | 1 3 | 5 | | 0.192855 |
| 7 5 | 2 2 | 17 | | 0.069254 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.548213 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.395462 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.613682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.057681
Printed all double excitations greater than 0.191502
*******************************************************************************
--------------------------
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 0.9951311621 27.0788963903
2 1.0751596047 29.2565810907
3 1.0791937101 29.3663546818
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.066349510736174
@@ 4 2 -107.986321068096743
@@ 4 3 -107.982286962726704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4196 %
Double Excitation Contribution : 99.5804 %
||T1||/||T2|| : 0.0649
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 | | -0.055412 |
| 8 5 | 1 2 | 9 | | 0.032375 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.523626 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.821217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.012955
Printed all double excitations greater than 0.199580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5887 %
Double Excitation Contribution : 5.4113 %
||T1||/||T2|| : 4.1809
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 | | 0.687582 |
| 3 2 | 1 1 | 4 | | 0.687582 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.053071 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.058018 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.053071 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.058018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194513
Printed all double excitations greater than 0.046524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3440 %
Double Excitation Contribution : 4.6560 %
||T1||/||T2|| : 4.5252
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 | | -0.690386 |
| 3 2 | 1 1 | 4 | | 0.690386 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.047515 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.047515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043155
*******************************************************************************
--------------------------
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 0.9658495828 26.2821040864
2 1.0541087601 28.6837584706
3 1.0785643979 29.3492302258
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.095631090010016
@@ 4 2 -108.007371912685073
@@ 4 3 -107.982916274927504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0061 %
Double Excitation Contribution (+/-): 0.5889 % / 99.4050 %
||T1||/||T2|| : 0.0078
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 | | 0.005516 |
| 3 2 | 1 1 | 4 | | -0.005516 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.516850 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.822921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.001562
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7208 %
Double Excitation Contribution (+/-): 0.1325 % / 1.1467 %
||T1||/||T2|| : 8.7847
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 | | 0.702494 |
| 3 2 | 1 1 | 4 | | 0.702494 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.031544 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.027706 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.031544 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.027706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4386 %
Double Excitation Contribution (+/-): 0.1544 % / 1.4070 %
||T1||/||T2|| : 7.9402
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 | | -0.701488 |
| 3 2 | 1 1 | 4 | | 0.701488 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.037720 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.031897 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.037720 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.031897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024991
*******************************************************************************
--------------------------
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 0.5758088805 15.6685566782
2 0.7731225967 21.0377360211
3 0.8697416681 23.6668746931
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.485671792324823
@@ 5 2 -108.288358076070992
@@ 5 3 -108.191739004740072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9084 %
Double Excitation Contribution : 3.0916 %
||T1||/||T2|| : 5.5987
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 | | -0.689781 |
| 7 3 | 1 1 | 22 | | 0.689781 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.036948 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067065 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036948 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7761 %
Double Excitation Contribution : 3.2239 %
||T1||/||T2|| : 5.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.199475 |
| 6 2 | 1 1 | 19 | | 0.664616 |
| 7 3 | 1 1 | 22 | | 0.664616 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037509 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063863 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037509 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8573 %
Double Excitation Contribution : 5.1427 %
||T1||/||T2|| : 4.2948
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 | | 0.946135 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.058123 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.064972 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.063147 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.081997 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.081997 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.045846 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.045846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.045355
*******************************************************************************
--------------------------
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 0.4772797158 12.9874417215
2 0.5240390245 14.2598272372
3 0.8105893449 22.0572581005
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.584200957030106
@@ 5 2 -108.537441648283561
@@ 5 3 -108.250891327906004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5105 %
Double Excitation Contribution (+/-): 0.1224 % / 0.3671 %
||T1||/||T2|| : 14.2581
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 | | 0.690644 |
| 7 3 | 1 1 | 22 | | 0.690644 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003605 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003605 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003604 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004113 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003604 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004113 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003060 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003060 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004099 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003926 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003531 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006557 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002803 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011218 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008652 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003438 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003843 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006896 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004708 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003336 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003956 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005226 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008108 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003306 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002850 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004099 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003926 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003531 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006557 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003336 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003956 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005226 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008108 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009387 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002922 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002803 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008652 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004102 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002850 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003306 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009693 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011218 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003438 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003843 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006896 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004708 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004719 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004920 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004719 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004920 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003052 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010856 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003120 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010856 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003093 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003093 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005793 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003925 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003186 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004072 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004368 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004567 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004499 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003440 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004670 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007628 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003014 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007628 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002821 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004578 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003236 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003532 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003023 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002832 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006555 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003136 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003837 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003896 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009925 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003661 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004620 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003943 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003010 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010175 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002809 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010175 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.002809 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003141 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003010 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007763 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005225 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010856 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003052 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010856 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003120 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003093 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005793 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003925 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003186 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004072 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007628 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004368 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004567 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004499 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003440 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004670 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003093 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007628 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003014 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003023 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003010 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002821 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004578 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003532 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003896 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009925 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003136 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003837 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003943 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002832 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006555 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010175 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.002809 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003661 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004620 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003236 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003010 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007763 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010175 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.002809 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003141 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005225 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003926 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003926 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009387 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004102 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009693 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4835 %
Double Excitation Contribution (+/-): 0.0916 % / 0.4249 %
||T1||/||T2|| : 13.8786
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 | | -0.694407 |
| 7 3 | 1 1 | 22 | | 0.694407 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003294 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003294 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003631 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004151 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003631 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004151 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003088 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003088 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004359 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004088 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003667 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007410 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.002925 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011248 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012532 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005159 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004249 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006339 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005053 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003602 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003688 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005064 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008026 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003234 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012306 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005084 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003612 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004359 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004088 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003667 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007410 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003602 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003688 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005064 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008026 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003520 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012306 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003612 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.002925 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006707 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003165 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005084 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003234 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003651 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012532 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011248 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005159 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004249 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006339 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005053 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004504 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004715 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004504 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004715 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003116 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011082 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003183 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005497 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003120 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005785 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004145 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003495 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004194 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004431 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004703 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004585 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003516 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004636 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007638 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003044 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002892 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004490 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003034 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003442 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003058 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004662 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003507 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005076 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.002983 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006709 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004031 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004240 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010617 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003824 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004784 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003628 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003606 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009950 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.002992 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003236 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004052 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005137 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005497 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003116 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011082 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003183 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003120 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005785 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004145 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003495 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004194 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004431 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004703 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004585 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003516 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004636 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007638 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003044 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003058 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003236 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004662 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002892 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004490 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003507 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003442 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005076 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004052 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004240 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010617 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004031 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003628 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002983 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006709 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003824 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004784 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003034 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003606 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009950 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002992 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005137 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004546 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006570 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003239 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004630 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003392 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003667 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006636 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003386 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004546 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006570 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003239 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004630 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006707 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003392 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003520 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003386 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003165 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003651 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003667 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7020 %
Double Excitation Contribution (+/-): 0.2105 % / 1.0875 %
||T1||/||T2|| : 8.7201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.243567 |
| 5 1 | 1 3 | 13 | | 0.939492 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034588 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034588 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.028424 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.025485 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.028424 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.025485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022786
*******************************************************************************
--------------------------
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 0.4789343526 13.0324666800
2 0.9973527920 27.1393500158
3 1.0400515683 28.3012428228
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.582546320199796
@@ 6 2 -108.064127880807760
@@ 6 3 -108.021429104515931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8126 %
Double Excitation Contribution : 5.1874 %
||T1||/||T2|| : 4.2752
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 | | 0.963729 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.138689 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088116 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.049488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194744
Printed all double excitations greater than 0.045552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7385 %
Double Excitation Contribution : 5.2615 %
||T1||/||T2|| : 4.2433
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 | | 0.968500 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.052671 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.050030 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053071 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059742 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.048534 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.081415 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.054101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3255 %
Double Excitation Contribution : 6.6745 %
||T1||/||T2|| : 3.7393
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 | | 0.955539 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.058132 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.088271 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.062947 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.096189 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.075301 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.054352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193210
Printed all double excitations greater than 0.051670
*******************************************************************************
--------------------------
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 0.4192829935 11.4092706278
2 0.9771499154 26.5896017779
3 1.0213212628 27.7915652834
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.642197679341805
@@ 6 2 -108.084330757430251
@@ 6 3 -108.040159410019442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9283 %
Double Excitation Contribution (+/-): 0.2094 % / 0.8623 %
||T1||/||T2|| : 9.6079
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 | | 0.982197 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028072 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048969 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.027043 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6217 %
Double Excitation Contribution (+/-): 0.2167 % / 1.1615 %
||T1||/||T2|| : 8.4590
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 | | 0.217603 |
| 5 2 | 1 1 | 10 | | 0.956982 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.026669 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.029167 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.026984 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.030298 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.024136 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.027045 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8748 %
Double Excitation Contribution (+/-): 0.2002 % / 1.9250 %
||T1||/||T2|| : 6.7864
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 | | 0.943759 |
| 5 2 | 1 1 | 10 | | -0.221030 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.032508 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.041746 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.048940 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044932 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.041807 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.031356 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.032181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029156
*******************************************************************************
--------------------------
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 0.4789343526 13.0324666800
2 0.9973527920 27.1393500158
3 1.0400515683 28.3012428228
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.582546320199796
@@ 7 2 -108.064127880807774
@@ 7 3 -108.021429104515931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8126 %
Double Excitation Contribution : 5.1874 %
||T1||/||T2|| : 4.2752
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 | | 0.963729 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.138689 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088116 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.049488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194744
Printed all double excitations greater than 0.045552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7385 %
Double Excitation Contribution : 5.2615 %
||T1||/||T2|| : 4.2433
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 | | 0.968500 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.052671 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.050030 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053071 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059742 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.048534 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.081415 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.054101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3255 %
Double Excitation Contribution : 6.6745 %
||T1||/||T2|| : 3.7393
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 | | 0.955539 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.088271 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.062947 |
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.058132 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.096189 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.075301 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.054352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193210
Printed all double excitations greater than 0.051670
*******************************************************************************
--------------------------
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 0.4192829935 11.4092706278
2 0.9771499154 26.5896017779
3 1.0213212628 27.7915652834
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.642197679341805
@@ 7 2 -108.084330757430251
@@ 7 3 -108.040159410019442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9283 %
Double Excitation Contribution (+/-): 0.2094 % / 0.8623 %
||T1||/||T2|| : 9.6079
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 | | 0.982197 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028072 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.027043 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048969 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6217 %
Double Excitation Contribution (+/-): 0.2167 % / 1.1615 %
||T1||/||T2|| : 8.4590
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 | | 0.217603 |
| 5 3 | 1 1 | 11 | | 0.956982 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.026669 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.029167 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.026984 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.030298 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.024136 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.027045 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8748 %
Double Excitation Contribution (+/-): 0.2002 % / 1.9250 %
||T1||/||T2|| : 6.7864
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 | | 0.943759 |
| 5 3 | 1 1 | 11 | | -0.221030 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.041746 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.048940 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044932 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.032508 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.031356 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.041807 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.032181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197863
Printed all double excitations greater than 0.029156
*******************************************************************************
--------------------------
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 0.5648103825 15.3692723251
2 0.5758087690 15.6685536460
3 1.1898240460 32.3767592566
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.496670290262500
@@ 8 2 -108.485671903755090
@@ 8 3 -107.871656626851319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0694 %
Double Excitation Contribution : 1.9306 %
||T1||/||T2|| : 7.1272
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 | | -0.692330 |
| 7 2 | 1 1 | 4 | | 0.692330 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005626 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005626 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006314 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006314 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006985 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007990 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006985 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007990 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012703 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009308 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.011236 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013240 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019727 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013366 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013186 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008112 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010910 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009530 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008112 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012703 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009308 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019727 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.011236 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013240 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013366 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010910 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009530 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013186 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008606 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009090 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008606 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009090 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021565 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021565 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005709 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011235 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008439 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008306 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015210 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007225 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009330 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009353 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007125 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008948 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005709 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015210 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005786 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009316 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005980 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007211 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010100 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010100 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006046 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009316 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007211 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020487 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005619 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020487 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006046 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010916 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021565 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021565 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005709 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005709 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011235 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008439 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008306 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007225 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009330 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009353 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007125 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008948 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015210 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015210 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006046 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009316 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005980 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007211 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007211 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005786 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009316 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005619 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020487 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010100 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010100 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006046 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020487 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010916 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012703 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.008440 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010689 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013366 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007306 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015538 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015792 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009308 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005906 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011034 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016791 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012678 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009620 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.014686 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017176 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008445 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019067 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009308 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005906 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.008440 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010689 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.014686 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012703 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017176 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015538 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011034 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019067 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012678 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009620 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008445 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013366 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016791 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007306 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.005558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9084 %
Double Excitation Contribution : 3.0916 %
||T1||/||T2|| : 5.5987
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 | | 0.689782 |
| 7 2 | 1 1 | 4 | | 0.689782 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.036948 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067067 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.036948 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0411 %
Double Excitation Contribution : 99.9589 %
||T1||/||T2|| : 0.0203
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 | | -0.006245 |
| 6 3 | 2 1 | 8 | | -0.012896 |
| 7 2 | 1 1 | 4 | | 0.006245 |
| 7 2 | 2 1 | 5 | | 0.012896 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.679552 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.679552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.004055
Printed all double excitations greater than 0.199959
*******************************************************************************
--------------------------
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 0.5240390240 14.2598272240
2 0.5566753218 15.1479060621
3 1.0110110180 27.5110092520
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.537441648768848
@@ 8 2 -108.504805350987553
@@ 8 3 -108.050469654778439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4835 %
Double Excitation Contribution (+/-): 0.0916 % / 0.4249 %
||T1||/||T2|| : 13.8788
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 | | 0.694406 |
| 7 2 | 1 1 | 4 | | 0.694405 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003089 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003089 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003294 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003294 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003631 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004151 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003631 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004151 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004088 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003652 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006012 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005899 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007819 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003287 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003718 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006252 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004601 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003718 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004088 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006707 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005899 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003652 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007819 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003652 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006012 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003520 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006252 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003165 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004601 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003286 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004504 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004715 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004504 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004715 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011082 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003116 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005497 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003183 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005785 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004145 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003495 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004194 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007638 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004430 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004703 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004585 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003515 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004636 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003120 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003044 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003058 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002892 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004489 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003034 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003442 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005076 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003236 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004052 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004662 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003507 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.002983 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006709 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003667 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004031 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004241 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.010616 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003823 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.004783 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003628 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009951 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002992 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003606 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005137 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003116 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005497 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003183 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011082 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003120 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005785 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004145 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003495 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004194 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004430 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004703 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004585 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003515 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004636 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003044 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007638 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004662 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002892 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004490 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003507 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003058 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003606 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004241 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.010616 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004031 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003628 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009951 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003823 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.004783 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003034 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003442 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005076 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.002983 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006709 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003236 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004052 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003667 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002992 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005137 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004547 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006570 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.004204 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005048 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006636 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003602 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003688 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003667 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007408 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005064 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008026 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003240 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004630 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.002925 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005156 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005634 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006340 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005053 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004358 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008740 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006186 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004248 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009440 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003240 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004630 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.002925 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004358 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006707 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.004204 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003652 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005048 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008740 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004547 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006570 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006186 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003667 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007408 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005156 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003519 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009440 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003165 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006340 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005053 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004248 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006636 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005634 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003602 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003688 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005064 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0959 %
Double Excitation Contribution (+/-): 0.1157 % / 0.7884 %
||T1||/||T2|| : 10.4693
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 | | 0.695638 |
| 7 2 | 1 1 | 4 | | -0.695638 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034184 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6551 %
Double Excitation Contribution (+/-): 0.4206 % / 97.9243 %
||T1||/||T2|| : 0.1297
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 | | 0.087866 |
| 8 1 | 1 3 | 3 | | -0.093730 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.684205 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.684207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.025730
Printed all double excitations greater than 0.198338
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 : -109.0614806728025457
Iter. 1: Coupled cluster CC3 energy : -109.0689477592329695
Iter. 2: Coupled cluster CC3 energy : -109.0688786461028172
Iter. 3: Coupled cluster CC3 energy : -109.0690646349163018
Iter. 4: Coupled cluster CC3 energy : -109.0690678959973781
Iter. 5: Coupled cluster CC3 energy : -109.0690684651005853
Iter. 6: Coupled cluster CC3 energy : -109.0690688659599488
Iter. 7: Coupled cluster CC3 energy : -109.0690689759262852
Iter. 8: Coupled cluster CC3 energy : -109.0690690112276116
Iter. 9: Coupled cluster CC3 energy : -109.0690690139103651
CC3 energy converged to within 0.10D-07 is -109.069069013910
Final 2-norm of the CC vector function: 7.96959532D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0614806728
Total CC3 energy: -109.0690690139
+--------------------------------------------+
! 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= 1.025567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9255881227 25.1865340263
2 0.9518468313 25.9010698362
3 0.9882154882 26.8907113315
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.143480891234518
@@ 1 2 -108.117222182585365
@@ 1 3 -108.080853525716307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4616 %
Double Excitation Contribution : 32.5384 %
||T1||/||T2|| : 1.4399
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 | | -0.227596 |
| 5 5 | 1 2 | 26 | | 0.757410 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.195802 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.195804 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.289227 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.289231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.164270
Printed all double excitations greater than 0.114085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.0878 %
Double Excitation Contribution : 38.9122 %
||T1||/||T2|| : 1.2530
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 | | -0.501367 |
| 2 2 | 1 1 | 16 | | -0.198854 |
| 3 3 | 1 1 | 18 | | -0.198854 |
| 5 5 | 1 2 | 26 | | 0.525885 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.177348 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.177352 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.359705 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.359714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.156317
Printed all double excitations greater than 0.124759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2727 %
Double Excitation Contribution : 10.7273 %
||T1||/||T2|| : 2.8848
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 | | 0.818325 |
| 5 5 | 1 2 | 26 | | 0.455495 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.091067 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.091067 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.106121 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.106121 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.117701 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.117707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.188968
Printed all double excitations greater than 0.065505
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= 0.988215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925934 25.195951
2 0.952334 25.914313
3 0.988275 26.892324
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.080794253053824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5758 %
Double Excitation Contribution : 31.4242 %
||T1||/||T2|| : 1.4772
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 | | -0.231866 |
| 5 5 | 1 2 | 26 | | 0.762744 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.192316 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.192319 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.282239 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.282244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.165621
Printed all double excitations greater than 0.112115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1153 %
Double Excitation Contribution : 39.8847 %
||T1||/||T2|| : 1.2277
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 | | -0.504520 |
| 2 2 | 1 1 | 16 | | -0.197885 |
| 3 3 | 1 1 | 18 | | -0.197885 |
| 5 5 | 1 2 | 26 | | 0.514114 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.181202 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.181210 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.364438 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.364452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.155068
Printed all double excitations greater than 0.126309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1902 %
Double Excitation Contribution : 10.8098 %
||T1||/||T2|| : 2.8724
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 | | 0.817352 |
| 5 5 | 1 2 | 26 | | 0.456391 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.090802 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.090802 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.105852 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.105851 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.119498 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.119510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.188881
Printed all double excitations greater than 0.065756
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= 0.952334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926250 25.204556
2 0.952800 25.927009
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= 0.952800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926247 25.204465
2 0.952795 25.926866
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.116274202486565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5763 %
Double Excitation Contribution : 30.4237 %
||T1||/||T2|| : 1.5123
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 | | -0.235726 |
| 5 5 | 1 2 | 26 | | 0.767475 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.189084 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.189089 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.275855 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.275864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.166825
Printed all double excitations greater than 0.110315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2280 %
Double Excitation Contribution : 40.7720 %
||T1||/||T2|| : 1.2053
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 | | -0.507599 |
| 2 2 | 1 1 | 16 | | -0.196985 |
| 3 3 | 1 1 | 18 | | -0.196986 |
| 5 5 | 1 2 | 26 | | 0.502912 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.184685 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.184708 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.368664 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.368705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.153919
Printed all double excitations greater than 0.127706
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926468 25.210471
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926467 25.210445
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.142602185948036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2807 %
Double Excitation Contribution : 29.7193 %
||T1||/||T2|| : 1.5378
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 | | -0.238385 |
| 5 5 | 1 2 | 26 | | 0.770790 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.186770 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.186779 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.271284 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.271302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.167667
Printed all double excitations greater than 0.109031
--------------------------
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= 1.014124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8532429797 23.2179225464
2 0.9582539802 26.0754172269
3 1.0121938790 27.5431965377
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.215826034160997
@@ 1 2 -108.110815033675337
@@ 1 3 -108.056875134862310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9387 %
Double Excitation Contribution (+/-): 0.1455 % / 0.9158 %
||T1||/||T2|| : 9.6551
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 | | -0.492260 |
| 1 1 | 2 3 | 12 | | 0.286972 |
| 5 5 | 1 2 | 26 | | 0.804013 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029837 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029837 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031367 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2686 %
Double Excitation Contribution (+/-): 0.3769 % / 1.3545 %
||T1||/||T2|| : 7.5336
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 | | 0.798533 |
| 1 1 | 2 3 | 12 | | 0.414994 |
| 5 5 | 1 2 | 26 | | 0.295326 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027902 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027902 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029218 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029218 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.046774 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.046774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8514 %
Double Excitation Contribution (+/-): 0.5894 % / 1.5592 %
||T1||/||T2|| : 6.7485
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 | | 0.303927 |
| 1 1 | 2 3 | 12 | | -0.460865 |
| 2 2 | 1 1 | 16 | | -0.495207 |
| 3 3 | 1 1 | 18 | | -0.495211 |
| 5 5 | 1 2 | 26 | | 0.420274 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.032652 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.042922 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.032652 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.042922 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.034671 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029316
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853243 23.217914
2 0.958250 26.075317
3 1.012189 27.543069
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.056879837524775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9387 %
Double Excitation Contribution (+/-): 0.1455 % / 0.9158 %
||T1||/||T2|| : 9.6551
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 | | -0.492253 |
| 1 1 | 2 3 | 12 | | 0.286970 |
| 5 5 | 1 2 | 26 | | 0.804019 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029837 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029837 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031367 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2685 %
Double Excitation Contribution (+/-): 0.3769 % / 1.3546 %
||T1||/||T2|| : 7.5335
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 | | 0.798554 |
| 1 1 | 2 3 | 12 | | 0.414967 |
| 5 5 | 1 2 | 26 | | 0.295342 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027902 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027902 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029220 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029220 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.046776 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.046776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8515 %
Double Excitation Contribution (+/-): 0.5894 % / 1.5591 %
||T1||/||T2|| : 6.7487
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 | | 0.303889 |
| 1 1 | 2 3 | 12 | | -0.460895 |
| 2 2 | 1 1 | 16 | | -0.495219 |
| 3 3 | 1 1 | 18 | | -0.495224 |
| 5 5 | 1 2 | 26 | | 0.420240 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.032651 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.042919 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.032651 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.042919 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.034672 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.034672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029315
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= 0.958250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853271 23.218677
2 0.958248 26.075248
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.110821270087698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9408 %
Double Excitation Contribution (+/-): 0.1452 % / 0.9141 %
||T1||/||T2|| : 9.6648
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 | | -0.492213 |
| 1 1 | 2 3 | 12 | | 0.286897 |
| 5 5 | 1 2 | 26 | | 0.804084 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029787 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029787 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031322 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2744 %
Double Excitation Contribution (+/-): 0.3754 % / 1.3501 %
||T1||/||T2|| : 7.5467
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 | | 0.798644 |
| 1 1 | 2 3 | 12 | | 0.414862 |
| 5 5 | 1 2 | 26 | | 0.295416 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027837 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027837 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029130 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029130 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.046670 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.046670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026272
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853333 23.220373
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.215735988514894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9464 %
Double Excitation Contribution (+/-): 0.1446 % / 0.9090 %
||T1||/||T2|| : 9.6908
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 | | -0.492146 |
| 1 1 | 2 3 | 12 | | 0.286828 |
| 5 5 | 1 2 | 26 | | 0.804192 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029650 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029650 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031172 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020529
*******************************************************************************
--------------------------
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= 1.087443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5827262008 15.8567865402
2 0.9730414284 26.4778041593
3 1.0371592404 28.2225385782
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.486342813074231
@@ 2 2 -108.096027585550331
@@ 2 3 -108.031909773481019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3893 %
Double Excitation Contribution : 10.6107 %
||T1||/||T2|| : 2.9025
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 | | 0.935799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.218641 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.135426 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.087132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189092
Printed all double excitations greater than 0.065148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9045 %
Double Excitation Contribution : 10.0955 %
||T1||/||T2|| : 2.9842
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 | | 0.942669 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.138910 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075934 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.082201 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089005 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.096285 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.106901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189636
Printed all double excitations greater than 0.063547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5939 %
Double Excitation Contribution : 89.4061 %
||T1||/||T2|| : 0.3442
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 | | -0.165852 |
| 2 1 | 1 3 | 5 | | 0.212012 |
| 6 5 | 1 2 | 16 | | 0.181072 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.574070 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.192868 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.675009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.065097
Printed all double excitations greater than 0.189110
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582776 15.858154
2 0.973116 26.479845
3 1.038539 28.260081
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.038539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582776 15.858135
2 0.973115 26.479803
3 1.038505 28.259150
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.030564332010613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4375 %
Double Excitation Contribution : 10.5625 %
||T1||/||T2|| : 2.9099
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 | | 0.936062 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.218027 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.135000 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189143
Printed all double excitations greater than 0.065000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0598 %
Double Excitation Contribution : 9.9402 %
||T1||/||T2|| : 3.0100
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 | | 0.943522 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.136464 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075510 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.081701 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.088846 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.096134 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.104511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.189800
Printed all double excitations greater than 0.063056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5256 %
Double Excitation Contribution : 89.4744 %
||T1||/||T2|| : 0.3430
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 | | -0.169875 |
| 2 1 | 1 3 | 5 | | 0.207569 |
| 6 5 | 1 2 | 16 | | 0.180510 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.574862 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.192531 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.674595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.064886
Printed all double excitations greater than 0.189182
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= 0.973115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582841 15.859918
2 0.973209 26.482373
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.095859678084182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4983 %
Double Excitation Contribution : 10.5017 %
||T1||/||T2|| : 2.9193
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 | | 0.936393 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217241 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.134473 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.189207
Printed all double excitations greater than 0.064813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2525 %
Double Excitation Contribution : 9.7475 %
||T1||/||T2|| : 3.0429
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 | | 0.944582 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.133266 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075031 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.081056 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.088656 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.095948 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.101496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190003
Printed all double excitations greater than 0.062442
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583218 15.870168
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583218 15.870162
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.485851285779518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8040 %
Double Excitation Contribution : 10.1960 %
||T1||/||T2|| : 2.9678
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 | | 0.938059 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213281 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.131771 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.084812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.189530
Printed all double excitations greater than 0.063862
*******************************************************************************
--------------------------
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= 1.050314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4844615886 13.1828704221
2 0.9432118021 25.6660987377
3 0.9658597022 26.2823794487
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.584607425318239
@@ 2 2 -108.125857211833335
@@ 2 3 -108.103209311740244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3778 %
Double Excitation Contribution (+/-): 0.2458 % / 1.3765 %
||T1||/||T2|| : 7.7874
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 | | 0.979472 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037088 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.035348 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.068716 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026032 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.032277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5403 %
Double Excitation Contribution (+/-): 1.9755 % / 9.4842 %
||T1||/||T2|| : 2.7796
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 | | 0.927389 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.195259 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.127157 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.181930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188192
Printed all double excitations greater than 0.067704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.3376 %
Double Excitation Contribution (+/-): 9.6972 % / 30.9652 %
||T1||/||T2|| : 1.2080
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 | | 0.749131 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.347924 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.296032 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.396192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.154062
Printed all double excitations greater than 0.127534
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= 0.965860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484497 13.183836
2 0.943805 25.682228
3 0.967520 26.327559
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= 0.967520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484499 13.183884
2 0.943796 25.682000
3 0.967488 26.326698
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.101580625158633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3870 %
Double Excitation Contribution (+/-): 0.2445 % / 1.3685 %
||T1||/||T2|| : 7.8100
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 | | 0.979527 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036947 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.035203 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.068405 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025976 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.032122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0816 %
Double Excitation Contribution (+/-): 1.6670 % / 8.2515 %
||T1||/||T2|| : 3.0137
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 | | 0.935325 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.180209 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.115098 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.166515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.189823
Printed all double excitations greater than 0.062987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0464 %
Double Excitation Contribution (+/-): 10.5698 % / 34.3838 %
||T1||/||T2|| : 1.1066
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 | | 0.720393 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.367939 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.309536 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.417514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.148387
Printed all double excitations greater than 0.134095
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= 0.943796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484506 13.184068
2 0.943942 25.685966
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= 0.943942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484506 13.184072
2 0.943942 25.685964
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.125127175911857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3889 %
Double Excitation Contribution (+/-): 0.2442 % / 1.3668 %
||T1||/||T2|| : 7.8148
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 | | 0.979539 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036919 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.035173 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.068348 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025962 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4560 %
Double Excitation Contribution (+/-): 1.5910 % / 7.9531 %
||T1||/||T2|| : 3.0786
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 | | 0.937238 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.176325 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.111924 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.162636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190217
Printed all double excitations greater than 0.061787
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484712 13.189693
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484712 13.189697
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.584356562002412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4304 %
Double Excitation Contribution (+/-): 0.2385 % / 1.3311 %
||T1||/||T2|| : 7.9189
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 | | 0.979785 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036282 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034485 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.066954 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025724 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.031436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025057
*******************************************************************************
--------------------------
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= 1.087443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5827262008 15.8567865402
2 0.9730414284 26.4778041593
3 1.0371592404 28.2225385782
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.486342813074245
@@ 3 2 -108.096027585550331
@@ 3 3 -108.031909773481019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3893 %
Double Excitation Contribution : 10.6107 %
||T1||/||T2|| : 2.9025
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 | | 0.935799 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.135426 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218641 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.087132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189092
Printed all double excitations greater than 0.065148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9045 %
Double Excitation Contribution : 10.0955 %
||T1||/||T2|| : 2.9842
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 | | 0.942669 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138910 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075934 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.082201 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.096285 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089005 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.106901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.189636
Printed all double excitations greater than 0.063547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5939 %
Double Excitation Contribution : 89.4061 %
||T1||/||T2|| : 0.3442
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 | | -0.165852 |
| 3 1 | 1 3 | 5 | | 0.212012 |
| 7 5 | 1 2 | 16 | | 0.181072 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.574070 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.675009 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.192868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.065097
Printed all double excitations greater than 0.189110
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582776 15.858154
2 0.973116 26.479845
3 1.038539 28.260081
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.038539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582776 15.858135
2 0.973115 26.479803
3 1.038505 28.259150
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.030564332010613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4375 %
Double Excitation Contribution : 10.5625 %
||T1||/||T2|| : 2.9099
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 | | 0.936062 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.135000 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218027 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.189143
Printed all double excitations greater than 0.065000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0598 %
Double Excitation Contribution : 9.9402 %
||T1||/||T2|| : 3.0100
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 | | 0.943522 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.136464 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075510 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.081701 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.096134 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.088846 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.104511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.189800
Printed all double excitations greater than 0.063056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5256 %
Double Excitation Contribution : 89.4744 %
||T1||/||T2|| : 0.3430
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 | | -0.169875 |
| 3 1 | 1 3 | 5 | | 0.207569 |
| 7 5 | 1 2 | 16 | | 0.180510 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.574862 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.674595 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.192531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.064886
Printed all double excitations greater than 0.189182
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= 0.973115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582841 15.859918
2 0.973209 26.482373
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.095859678084182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4983 %
Double Excitation Contribution : 10.5017 %
||T1||/||T2|| : 2.9193
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 | | 0.936393 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.134473 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217241 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.189207
Printed all double excitations greater than 0.064813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2525 %
Double Excitation Contribution : 9.7475 %
||T1||/||T2|| : 3.0429
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 | | 0.944582 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.133266 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075031 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.081056 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.095948 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.088656 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.101496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190003
Printed all double excitations greater than 0.062442
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583218 15.870168
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583218 15.870162
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.485851285779518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8040 %
Double Excitation Contribution : 10.1960 %
||T1||/||T2|| : 2.9678
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 | | 0.938059 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.131771 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213281 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.084812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.189530
Printed all double excitations greater than 0.063862
*******************************************************************************
--------------------------
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= 1.050314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4844615886 13.1828704221
2 0.9432118021 25.6660987377
3 0.9658597022 26.2823794487
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.584607425318239
@@ 3 2 -108.125857211833335
@@ 3 3 -108.103209311740244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3778 %
Double Excitation Contribution (+/-): 0.2458 % / 1.3765 %
||T1||/||T2|| : 7.7874
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 | | 0.979472 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.068716 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037088 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026032 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.035348 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.032277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5403 %
Double Excitation Contribution (+/-): 1.9755 % / 9.4842 %
||T1||/||T2|| : 2.7796
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 | | 0.927389 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.195259 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.127157 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.181930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188192
Printed all double excitations greater than 0.067704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.3376 %
Double Excitation Contribution (+/-): 9.6972 % / 30.9652 %
||T1||/||T2|| : 1.2080
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 | | 0.749131 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.347924 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.296032 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.396192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.154062
Printed all double excitations greater than 0.127534
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= 0.965860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484497 13.183836
2 0.943805 25.682228
3 0.967520 26.327559
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= 0.967520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484499 13.183884
2 0.943796 25.682000
3 0.967488 26.326698
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.101580625158633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3870 %
Double Excitation Contribution (+/-): 0.2445 % / 1.3685 %
||T1||/||T2|| : 7.8100
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 | | 0.979527 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.068405 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036947 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025976 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.035203 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.032122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0816 %
Double Excitation Contribution (+/-): 1.6670 % / 8.2515 %
||T1||/||T2|| : 3.0137
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 | | 0.935325 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.180209 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.115098 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.166515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.189823
Printed all double excitations greater than 0.062987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0464 %
Double Excitation Contribution (+/-): 10.5698 % / 34.3838 %
||T1||/||T2|| : 1.1066
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 | | 0.720393 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.367939 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.309536 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.417514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.148387
Printed all double excitations greater than 0.134095
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= 0.943796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484506 13.184068
2 0.943942 25.685966
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= 0.943942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484506 13.184072
2 0.943942 25.685964
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.125127175911857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3889 %
Double Excitation Contribution (+/-): 0.2442 % / 1.3668 %
||T1||/||T2|| : 7.8148
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 | | 0.979539 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.068348 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036919 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025962 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.035173 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.032093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4560 %
Double Excitation Contribution (+/-): 1.5910 % / 7.9531 %
||T1||/||T2|| : 3.0786
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 | | 0.937238 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.176325 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.111924 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.162636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190217
Printed all double excitations greater than 0.061787
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484712 13.189693
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484712 13.189697
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.584356562002412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4304 %
Double Excitation Contribution (+/-): 0.2385 % / 1.3311 %
||T1||/||T2|| : 7.9189
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 | | 0.979785 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.066954 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036282 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025724 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034485 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.031436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025057
*******************************************************************************
--------------------------
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= 1.079194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9104306946 24.7740794283
2 1.0708775060 29.1400592568
3 1.0747880073 29.2464694113
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.158638319274658
@@ 4 2 -107.998191507937946
@@ 4 3 -107.994281006595784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3053 %
Double Excitation Contribution : 99.6947 %
||T1||/||T2|| : 0.0553
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 | | -0.048011 |
| 8 5 | 1 2 | 9 | | 0.026983 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.482781 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011051
Printed all double excitations greater than 0.199694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9309 %
Double Excitation Contribution : 7.0691 %
||T1||/||T2|| : 3.6258
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 | | 0.681500 |
| 3 2 | 1 1 | 4 | | 0.681500 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.073068 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.064055 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.060809 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.073068 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.060809 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.064055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9766 %
Double Excitation Contribution : 6.0234 %
||T1||/||T2|| : 3.9499
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 | | -0.685399 |
| 3 2 | 1 1 | 4 | | 0.685399 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.053903 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.053351 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.053903 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.053903 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.053903 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.053351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049085
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.074788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.910543 24.777144
2 1.070885 29.140262
3 1.074796 29.246686
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.994273055714615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3053 %
Double Excitation Contribution : 99.6947 %
||T1||/||T2|| : 0.0553
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 | | -0.048011 |
| 8 5 | 1 2 | 9 | | 0.026983 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.482781 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011051
Printed all double excitations greater than 0.199694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9309 %
Double Excitation Contribution : 7.0691 %
||T1||/||T2|| : 3.6258
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 | | 0.681500 |
| 3 2 | 1 1 | 4 | | 0.681500 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.073068 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.064055 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.060809 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.073068 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.060809 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.064055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9766 %
Double Excitation Contribution : 6.0234 %
||T1||/||T2|| : 3.9499
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 | | -0.685399 |
| 3 2 | 1 1 | 4 | | 0.685399 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.053903 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.053351 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.053903 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.053903 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.053903 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.053351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049085
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.070885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.910644 24.779889
2 1.070892 29.140442
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.998177434545212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3056 %
Double Excitation Contribution : 99.6944 %
||T1||/||T2|| : 0.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.048034 |
| 8 5 | 1 2 | 9 | | 0.026995 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.482875 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011056
Printed all double excitations greater than 0.199694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9310 %
Double Excitation Contribution : 7.0690 %
||T1||/||T2|| : 3.6258
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 | | 0.681500 |
| 3 2 | 1 1 | 4 | | 0.681500 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.073069 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.064055 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.060809 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.073069 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.060809 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.064055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053175
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914524 24.885477
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.914524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.914435 24.883046
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.154633867961508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3097 %
Double Excitation Contribution : 99.6903 %
||T1||/||T2|| : 0.0557
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 | | -0.048277 |
| 8 5 | 1 2 | 9 | | 0.027296 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.486460 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.844545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.011131
Printed all double excitations greater than 0.199690
*******************************************************************************
--------------------------
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= 1.078564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8786131898 23.9082810789
2 1.0485103434 28.5314178013
3 1.0724898114 29.1839323198
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.190455824135924
@@ 4 2 -108.020558670550272
@@ 4 3 -107.996579202491134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0039 %
Double Excitation Contribution (+/-): 0.5891 % / 99.4071 %
||T1||/||T2|| : 0.0062
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 | | 0.004367 |
| 3 2 | 1 1 | 4 | | -0.004367 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.475912 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.846899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.001244
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5849 %
Double Excitation Contribution (+/-): 0.1654 % / 4.2497 %
||T1||/||T2|| : 4.6529
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 | | 0.691220 |
| 3 2 | 1 1 | 4 | | 0.691220 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.104130 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.042836 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.057978 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.104130 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.057978 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.042836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8028 %
Double Excitation Contribution (+/-): 0.0733 % / 69.1239 %
||T1||/||T2|| : 0.6672
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 | | 0.392303 |
| 3 2 | 1 1 | 4 | | 0.392303 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.410067 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.387371 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.410067 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.387371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.111001
Printed all double excitations greater than 0.166370
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.072490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.878775 23.912673
2 1.048528 28.531908
3 1.072606 29.187104
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.072606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.878771 23.912589
2 1.048528 28.531898
3 1.072604 29.187043
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.996464886312566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0039 %
Double Excitation Contribution (+/-): 0.5890 % / 99.4072 %
||T1||/||T2|| : 0.0062
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 | | 0.004367 |
| 3 2 | 1 1 | 4 | | -0.004367 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.475983 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.846856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.001244
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6147 %
Double Excitation Contribution (+/-): 0.1654 % / 4.2199 %
||T1||/||T2|| : 4.6694
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 | | 0.691327 |
| 3 2 | 1 1 | 4 | | 0.691327 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.103698 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.042754 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.057586 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.103698 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.057586 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.042754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5998 %
Double Excitation Contribution (+/-): 0.0732 % / 69.3270 %
||T1||/||T2|| : 0.6640
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 | | 0.391006 |
| 3 2 | 1 1 | 4 | | 0.391006 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.410722 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.387891 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.410722 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.387891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.110634
Printed all double excitations greater than 0.166614
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879405 23.929827
2 1.048619 28.534361
Converged root to diff. -0.000091 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.020450494863752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0038 %
Double Excitation Contribution (+/-): 0.5893 % / 99.4068 %
||T1||/||T2|| : 0.0062
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 | | 0.004345 |
| 3 2 | 1 1 | 4 | | -0.004345 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.476642 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.846477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.001237
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7275 %
Double Excitation Contribution (+/-): 0.1649 % / 4.1076 %
||T1||/||T2|| : 4.7335
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 | | 0.691736 |
| 3 2 | 1 1 | 4 | | 0.691736 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.102006 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.042436 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.056201 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.102006 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.056201 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.042436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041340
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.883583 24.043513
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.883583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.883485 24.040848
Converged root to diff. 0.000098 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.185584085193909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0036 %
Double Excitation Contribution (+/-): 0.5903 % / 99.4061 %
||T1||/||T2|| : 0.0060
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 | | 0.004210 |
| 3 2 | 1 1 | 4 | | -0.004210 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.480262 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.844370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.001199
Printed all double excitations greater than 0.199996
*******************************************************************************
--------------------------
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= 0.869742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5711155013 15.5408433336
2 0.7602939314 20.6886502805
3 0.8677780370 23.6134415748
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.497953512631426
@@ 5 2 -108.308775082484260
@@ 5 3 -108.201290976871960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4248 %
Double Excitation Contribution : 3.5752 %
||T1||/||T2|| : 5.1933
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 | | -0.688258 |
| 7 3 | 1 1 | 22 | | 0.688258 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039195 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079410 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039195 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2153 %
Double Excitation Contribution : 3.7847 %
||T1||/||T2|| : 5.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.666776 |
| 7 3 | 1 1 | 22 | | 0.666776 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040210 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076358 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040210 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7478 %
Double Excitation Contribution : 6.2522 %
||T1||/||T2|| : 3.8723
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 | | 0.944694 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.062755 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.070448 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.068389 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093809 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093809 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.051577 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.051577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193647
Printed all double excitations greater than 0.050009
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= 0.867778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571121 15.540992
2 0.760303 20.688891
3 0.867778 23.613433
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.201291293890719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4248 %
Double Excitation Contribution : 3.5752 %
||T1||/||T2|| : 5.1933
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 | | -0.688258 |
| 7 3 | 1 1 | 22 | | 0.688258 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039195 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079410 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039195 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2153 %
Double Excitation Contribution : 3.7847 %
||T1||/||T2|| : 5.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.666775 |
| 7 3 | 1 1 | 22 | | 0.666775 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040209 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076358 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040209 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7478 %
Double Excitation Contribution : 6.2522 %
||T1||/||T2|| : 3.8723
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 | | 0.944692 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.062754 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.070448 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.068389 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093810 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093810 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.051577 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.051577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193647
Printed all double excitations greater than 0.050009
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= 0.760303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571421 15.549152
2 0.760800 20.702410
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= 0.760800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571420 15.549118
2 0.760798 20.702354
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.308271492736978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4457 %
Double Excitation Contribution : 3.5543 %
||T1||/||T2|| : 5.2091
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 | | -0.688326 |
| 7 3 | 1 1 | 22 | | 0.688326 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039126 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.078873 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039126 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.078873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196414
Printed all double excitations greater than 0.037706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2376 %
Double Excitation Contribution : 3.7624 %
||T1||/||T2|| : 5.0575
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 | | 0.666724 |
| 7 3 | 1 1 | 22 | | 0.666724 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040157 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.075799 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040157 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.075799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038794
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571897 15.562112
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571896 15.562083
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.497172982079647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4780 %
Double Excitation Contribution : 3.5220 %
||T1||/||T2|| : 5.2338
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 | | -0.688434 |
| 7 3 | 1 1 | 22 | | 0.688434 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039022 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.078044 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039022 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.078044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.037534
*******************************************************************************
--------------------------
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= 0.810589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4764824537 12.9657471162
2 0.5221903334 14.2095217922
3 0.8086386426 22.0041767895
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.592586560238672
@@ 5 2 -108.546878680535784
@@ 5 3 -108.260430371358567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.1285 % / 0.3975 %
||T1||/||T2|| : 13.7525
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 | | 0.690975 |
| 7 3 | 1 1 | 22 | | 0.690975 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003578 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003578 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003612 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004121 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003612 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004121 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003048 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003048 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004393 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004032 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004302 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007487 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012296 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009681 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003866 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004004 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007094 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004734 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003446 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004051 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005353 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008345 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003265 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004393 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004032 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004302 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007487 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003446 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004051 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005353 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008345 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009649 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.002904 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009681 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004145 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003265 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009520 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012296 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003866 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004004 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007094 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004734 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004701 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004864 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004701 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004864 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003247 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011161 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003168 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011161 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003149 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003149 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006265 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004134 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003239 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004090 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004698 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004718 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004611 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003734 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004724 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007820 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003032 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007820 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002901 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004542 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003269 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003548 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003122 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003003 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006838 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003299 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004096 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004455 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010793 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003811 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004866 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003996 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010383 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010383 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003152 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007831 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005293 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011161 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003247 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011161 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003168 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003149 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006265 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004134 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003239 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004090 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007820 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004698 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004718 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004611 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003734 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004724 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003149 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007820 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003032 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003122 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002901 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004542 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003548 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004455 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010793 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003299 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004096 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003996 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003003 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006838 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010383 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003811 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004866 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003269 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007831 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010383 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003152 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005293 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004032 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004032 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.002904 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009649 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004145 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.002901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4490 %
Double Excitation Contribution (+/-): 0.0995 % / 0.4515 %
||T1||/||T2|| : 13.4342
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 | | -0.694548 |
| 7 3 | 1 1 | 22 | | 0.694548 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003297 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003297 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003610 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004122 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003610 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004122 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003037 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003037 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004611 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004177 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004481 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008399 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012331 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012272 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005707 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004439 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006536 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005073 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003713 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003778 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005201 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003176 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012531 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005095 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003546 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004611 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004177 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004481 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008399 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003713 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003778 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005201 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008215 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003688 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012531 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003546 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007655 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003165 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005095 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003176 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003986 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012272 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012331 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005707 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004439 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006536 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005073 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004459 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004649 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004459 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004649 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003295 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011375 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003223 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005660 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003158 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006083 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004329 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003539 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004207 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004703 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004844 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004692 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003791 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004672 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007797 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003049 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002981 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004445 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003048 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003451 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003148 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004742 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003552 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005125 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003121 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006986 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004292 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004794 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011462 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003977 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005004 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003658 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003633 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010158 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003185 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004040 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005208 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005660 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003295 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011375 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003223 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003158 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006083 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004329 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003539 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004207 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004703 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004844 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004692 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003791 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004672 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007797 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003049 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003148 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003185 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004742 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002981 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004445 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003552 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003451 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005125 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004040 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004794 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011462 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004292 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003658 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003121 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006986 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003977 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005004 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003048 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003633 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010158 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005208 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004621 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006792 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003253 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004812 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003564 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003724 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006807 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003503 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004621 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006792 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003253 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004812 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007655 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003564 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003688 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003503 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003165 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003986 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003724 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2610 %
Double Excitation Contribution (+/-): 0.2544 % / 1.4846 %
||T1||/||T2|| : 7.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.244930 |
| 5 1 | 1 3 | 13 | | 0.937053 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039284 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039284 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.042413 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.028482 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.042413 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.028482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026374
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= 0.808639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476484 12.965789
2 0.522193 14.209589
3 0.808637 22.004126
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.260432255559095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.1285 % / 0.3975 %
||T1||/||T2|| : 13.7525
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 | | 0.690975 |
| 7 3 | 1 1 | 22 | | 0.690975 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003578 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003578 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003612 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004121 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003612 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004121 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003048 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003048 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004393 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004032 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004302 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007487 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012296 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009681 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003865 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004004 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007094 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004734 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003446 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004051 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005353 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008345 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003265 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004393 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004032 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004302 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007487 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003446 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004051 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005353 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008345 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009649 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.002904 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009681 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004145 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003265 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009520 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012296 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003865 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004004 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007094 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004734 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004701 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004864 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004701 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004864 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003247 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011161 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003168 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011161 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003149 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003149 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006265 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004134 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003239 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004090 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004698 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004718 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004611 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003734 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004724 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007820 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003032 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007820 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002901 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004542 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003269 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003548 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003122 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003003 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006838 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003299 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004096 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004455 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010793 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003811 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004866 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003996 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010383 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010383 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003152 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007831 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005293 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011161 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003247 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011161 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003168 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003149 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006265 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004134 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003239 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004090 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007820 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004698 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004718 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004611 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003734 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004724 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003149 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007820 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003032 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003122 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002901 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004542 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003548 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004455 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010793 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003299 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004096 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003996 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003003 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006838 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010383 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003811 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004866 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003269 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007831 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010383 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003152 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005293 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004032 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004032 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.002904 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009649 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004145 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.002901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4490 %
Double Excitation Contribution (+/-): 0.0995 % / 0.4515 %
||T1||/||T2|| : 13.4342
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 | | -0.694548 |
| 7 3 | 1 1 | 22 | | 0.694548 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003297 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003297 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003610 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004122 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003610 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004122 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003037 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003037 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004611 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004177 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004481 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008399 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012331 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012272 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005707 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004439 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006536 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005073 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003713 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003778 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005201 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003176 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012531 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005095 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003546 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004611 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004177 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004481 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008399 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003713 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003778 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005201 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008215 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003688 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012531 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003546 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007655 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003165 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005095 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003176 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003986 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012272 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012331 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005707 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004439 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006536 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005073 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004459 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004649 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004459 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004649 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003295 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011375 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003223 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005660 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003158 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006083 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004329 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003539 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004207 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004703 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004844 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004692 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003791 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004672 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007797 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003049 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002981 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004445 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003048 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003451 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003148 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004742 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003552 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005125 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003121 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006986 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004292 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004794 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011462 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003977 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005004 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003658 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003633 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010158 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003185 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004040 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005208 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005660 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003295 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011375 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003223 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003158 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006083 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004329 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003539 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004207 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004703 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004844 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004692 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003791 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004672 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007797 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003049 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003148 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003185 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004742 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002981 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004445 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003552 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003451 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005125 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004040 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004794 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011462 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004292 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003658 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003121 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006986 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003977 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005004 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003048 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003633 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010158 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005208 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004621 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006792 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003253 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004812 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003564 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003724 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006807 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003503 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004621 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006792 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003253 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004812 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007655 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003564 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003688 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003503 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003165 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003986 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003724 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2610 %
Double Excitation Contribution (+/-): 0.2544 % / 1.4846 %
||T1||/||T2|| : 7.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.244930 |
| 5 1 | 1 3 | 13 | | 0.937053 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039284 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039284 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.042413 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.028482 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.042413 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.028482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026374
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= 0.522193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476769 12.973553
2 0.522602 14.220718
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= 0.522602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476769 12.973546
2 0.522601 14.220706
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.546467670837799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4767 %
Double Excitation Contribution (+/-): 0.1279 % / 0.3954 %
||T1||/||T2|| : 13.7871
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 | | 0.690952 |
| 7 3 | 1 1 | 22 | | 0.690952 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003579 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003579 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003611 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004121 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003611 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004121 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003050 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003050 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004374 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004026 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004243 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007417 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012226 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009614 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003829 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003994 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007078 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004729 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003436 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004039 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005340 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008326 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003270 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004374 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004026 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004243 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007417 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003436 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004039 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005340 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008326 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009618 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009614 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004139 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003270 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009525 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012226 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003829 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003994 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007078 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004729 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004703 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004869 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004703 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004869 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003235 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011145 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003165 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011145 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003147 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003147 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006231 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004120 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003237 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004088 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004680 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004712 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004606 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003713 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004722 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007809 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003031 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007809 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002894 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004545 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003267 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003548 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003118 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002992 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006820 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003279 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004076 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004404 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010727 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003796 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004850 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003993 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010372 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010372 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003151 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007827 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005291 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011145 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003235 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011145 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003165 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003147 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006231 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004120 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003237 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004088 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007809 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004680 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004712 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004606 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003713 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004722 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003147 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007809 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003031 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003118 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002894 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004545 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003548 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004404 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010727 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003279 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004076 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003993 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002992 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006820 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010372 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003796 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004850 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003267 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007827 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010372 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003151 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005291 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004026 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004026 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009618 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004139 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.002894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4515 %
Double Excitation Contribution (+/-): 0.0989 % / 0.4496 %
||T1||/||T2|| : 13.4655
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 | | -0.694543 |
| 7 3 | 1 1 | 22 | | 0.694543 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003294 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003294 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003609 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004123 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003609 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004123 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003039 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003039 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004594 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004171 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004423 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008332 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012263 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012289 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005671 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004429 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006516 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005069 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003701 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003765 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005188 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008198 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003182 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012501 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005091 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003546 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004594 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004171 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004423 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008332 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003701 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003765 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005188 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008198 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003673 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012501 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003546 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007594 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003168 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005091 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003182 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003968 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012289 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012263 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005671 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004429 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006516 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005069 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004459 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004653 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004459 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004653 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003283 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011359 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003221 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005651 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003155 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006057 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004317 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003536 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004206 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004687 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004838 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004687 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003771 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004671 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007786 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003049 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002974 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004447 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003047 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003451 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004736 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003550 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005122 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003111 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006971 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004276 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004746 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011400 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003963 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004991 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003654 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003630 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010145 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.002965 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003187 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004039 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005206 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005651 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003283 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011359 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003221 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003155 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006057 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004317 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003536 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004206 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004687 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004838 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004687 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003771 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004671 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007786 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003049 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003187 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004736 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002974 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004447 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003550 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003451 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005122 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004039 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004746 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011400 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004276 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003654 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003111 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006971 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003963 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004991 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003047 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003630 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010145 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002965 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005206 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004617 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006782 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003253 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004802 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003552 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003720 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006798 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003495 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004617 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006782 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003253 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004802 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007594 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003552 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003673 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003495 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003168 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003968 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003720 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002962
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476815 12.974794
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.592254085895590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4770 %
Double Excitation Contribution (+/-): 0.1278 % / 0.3951 %
||T1||/||T2|| : 13.7920
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 | | 0.690952 |
| 7 3 | 1 1 | 22 | | 0.690952 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003580 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003580 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003609 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004119 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003609 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004119 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003049 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003049 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004369 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004024 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004241 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007411 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012221 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009610 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003826 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003993 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007076 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004729 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003433 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004038 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005338 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008321 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003270 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004369 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004024 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004241 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007411 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003433 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004038 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005338 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008321 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009612 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009610 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004137 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003270 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009524 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012221 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003826 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003993 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007076 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004729 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004701 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004869 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004701 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004869 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003232 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011142 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003165 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011142 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003147 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003147 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006228 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004119 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003235 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004088 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004677 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004707 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004604 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003710 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004721 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007808 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003031 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007808 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002894 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004545 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003266 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003547 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003117 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002991 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006820 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003277 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004075 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004402 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010722 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003795 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004849 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003989 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010370 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010370 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003150 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007823 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005291 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011142 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003232 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011142 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003165 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003147 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006228 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004119 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003235 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004088 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007808 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004677 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004707 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004604 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003710 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004721 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003147 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007808 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003031 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003117 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002894 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004545 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003547 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004402 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010722 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003277 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004075 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003989 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002991 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006820 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010370 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003795 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004849 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003266 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007823 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010370 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003150 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005291 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004024 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004024 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009612 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004137 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.002893
*******************************************************************************
--------------------------
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= 1.040052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4782561107 13.0140107802
2 0.9915602375 26.9817265909
3 1.0373644453 28.2281224869
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.590812903167404
@@ 6 2 -108.077508776373648
@@ 6 3 -108.031704568606330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7008 %
Double Excitation Contribution : 6.2992 %
||T1||/||T2|| : 3.8568
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 | | 0.957966 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156983 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.101199 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2285 %
Double Excitation Contribution : 6.7715 %
||T1||/||T2|| : 3.7105
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 | | 0.960309 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061958 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.077455 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.062963 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.065412 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053425 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.088640 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.073147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193110
Printed all double excitations greater than 0.052044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1584 %
Double Excitation Contribution : 11.8416 %
||T1||/||T2|| : 2.7285
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 | | 0.920721 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.079337 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.100258 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157077 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.110606 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.117082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.187785
Printed all double excitations greater than 0.068823
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478256 13.014016
2 0.991565 26.981869
3 1.037368 28.228231
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.031700593992369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7008 %
Double Excitation Contribution : 6.2992 %
||T1||/||T2|| : 3.8568
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 | | 0.957966 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156982 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.101199 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2285 %
Double Excitation Contribution : 6.7715 %
||T1||/||T2|| : 3.7105
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 | | 0.960309 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061959 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.077453 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.062964 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.065412 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053425 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.088640 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.073147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193110
Printed all double excitations greater than 0.052044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1584 %
Double Excitation Contribution : 11.8416 %
||T1||/||T2|| : 2.7285
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 | | 0.920721 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.079337 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.100258 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157077 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.110606 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.117082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.187785
Printed all double excitations greater than 0.068823
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= 0.991565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478275 13.014515
2 0.991672 26.984756
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= 0.991672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478275 13.014515
2 0.991671 26.984751
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.077397639498130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7196 %
Double Excitation Contribution : 6.2804 %
||T1||/||T2|| : 3.8630
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 | | 0.958068 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156679 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.100986 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2563 %
Double Excitation Contribution : 6.7437 %
||T1||/||T2|| : 3.7187
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 | | 0.960464 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061749 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.076962 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.062743 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.065335 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053364 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.088534 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.072827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193139
Printed all double excitations greater than 0.051937
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478503 13.020722
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478503 13.020721
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.590566296158059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8867 %
Double Excitation Contribution : 6.1133 %
||T1||/||T2|| : 3.9189
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 | | 0.958953 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.154001 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099028 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193790
Printed all double excitations greater than 0.049450
*******************************************************************************
--------------------------
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= 1.021321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4184286276 11.3860221514
2 0.9721532951 26.4536368247
3 1.0145003496 27.6059587952
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.650640386260463
@@ 6 2 -108.096915718781233
@@ 6 3 -108.054568664271883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7367 %
Double Excitation Contribution (+/-): 0.2446 % / 1.0187 %
||T1||/||T2|| : 8.8408
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 | | 0.981153 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031018 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.055991 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031094 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0187 %
Double Excitation Contribution (+/-): 0.2853 % / 1.6960 %
||T1||/||T2|| : 7.0337
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 | | 0.961517 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031165 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.053178 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033771 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.033475 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.030231 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.041485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5806 %
Double Excitation Contribution (+/-): 1.9176 % / 11.5018 %
||T1||/||T2|| : 2.5401
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 | | 0.898391 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.207000 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.126657 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.213113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186097
Printed all double excitations greater than 0.073265
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418426 11.385955
2 0.972159 26.453782
3 1.014555 27.607440
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.054514245291458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.2446 % / 1.0186 %
||T1||/||T2|| : 8.8411
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 | | 0.981154 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031017 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.055988 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031093 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0201 %
Double Excitation Contribution (+/-): 0.2850 % / 1.6949 %
||T1||/||T2|| : 7.0362
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 | | 0.961505 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031172 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.053094 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033763 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.033474 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.030230 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.041492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7201 %
Double Excitation Contribution (+/-): 1.8915 % / 11.3884 %
||T1||/||T2|| : 2.5554
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 | | 0.899073 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.205835 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.125689 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.211778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.186247
Printed all double excitations greater than 0.072883
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= 0.972159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418456 11.386772
2 0.972260 26.456551
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= 0.972260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418456 11.386773
2 0.972260 26.456549
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.096808690513029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7392 %
Double Excitation Contribution (+/-): 0.2441 % / 1.0167 %
||T1||/||T2|| : 8.8497
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 | | 0.981168 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030977 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.055915 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031047 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0336 %
Double Excitation Contribution (+/-): 0.2837 % / 1.6827 %
||T1||/||T2|| : 7.0608
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 | | 0.961540 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031073 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.052629 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033631 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.033435 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.030181 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.041155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028045
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418790 11.395852
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418790 11.395855
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.650279035560786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7687 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9925 %
||T1||/||T2|| : 8.9564
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 | | 0.981341 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030487 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054866 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030429 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022193
*******************************************************************************
--------------------------
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= 1.040052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4782561107 13.0140107802
2 0.9915602375 26.9817265909
3 1.0373644453 28.2281224869
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.590812903167389
@@ 7 2 -108.077508776373648
@@ 7 3 -108.031704568606330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7008 %
Double Excitation Contribution : 6.2992 %
||T1||/||T2|| : 3.8568
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 | | 0.957966 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156983 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.101199 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2285 %
Double Excitation Contribution : 6.7715 %
||T1||/||T2|| : 3.7105
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 | | 0.960309 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061958 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.077455 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.062963 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.065412 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053425 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.088640 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.073147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193110
Printed all double excitations greater than 0.052044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1584 %
Double Excitation Contribution : 11.8416 %
||T1||/||T2|| : 2.7285
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 | | 0.920721 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.100258 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157077 |
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.079337 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.110606 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.117082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.187785
Printed all double excitations greater than 0.068823
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.037364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478256 13.014016
2 0.991565 26.981869
3 1.037368 28.228231
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.031700593992369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7008 %
Double Excitation Contribution : 6.2992 %
||T1||/||T2|| : 3.8568
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 | | 0.957966 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156982 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.101199 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.193598
Printed all double excitations greater than 0.050196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2285 %
Double Excitation Contribution : 6.7715 %
||T1||/||T2|| : 3.7105
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 | | 0.960309 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061959 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.077453 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.062964 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.065412 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053425 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.088640 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.073147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193110
Printed all double excitations greater than 0.052044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1584 %
Double Excitation Contribution : 11.8416 %
||T1||/||T2|| : 2.7285
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 | | 0.920721 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.100258 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157077 |
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.079337 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.110606 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.117082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.187785
Printed all double excitations greater than 0.068823
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= 0.991565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478275 13.014515
2 0.991672 26.984756
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= 0.991672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478275 13.014515
2 0.991671 26.984751
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.077397639498130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7196 %
Double Excitation Contribution : 6.2804 %
||T1||/||T2|| : 3.8630
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 | | 0.958068 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156679 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.100986 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2563 %
Double Excitation Contribution : 6.7437 %
||T1||/||T2|| : 3.7187
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 | | 0.960464 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061749 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.076962 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.062743 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.065335 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053364 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.088534 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.072827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.193139
Printed all double excitations greater than 0.051937
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478503 13.020722
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478503 13.020721
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.590566296158059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8867 %
Double Excitation Contribution : 6.1133 %
||T1||/||T2|| : 3.9189
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 | | 0.958953 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.154001 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099028 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193790
Printed all double excitations greater than 0.049450
*******************************************************************************
--------------------------
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= 1.021321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4184286276 11.3860221514
2 0.9721532951 26.4536368247
3 1.0145003496 27.6059587952
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.650640386260449
@@ 7 2 -108.096915718781247
@@ 7 3 -108.054568664271883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7367 %
Double Excitation Contribution (+/-): 0.2446 % / 1.0187 %
||T1||/||T2|| : 8.8408
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 | | 0.981153 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031018 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031094 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.055991 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0187 %
Double Excitation Contribution (+/-): 0.2853 % / 1.6960 %
||T1||/||T2|| : 7.0337
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 | | 0.961517 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031165 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.053178 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033771 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.033475 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.030231 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.041485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5806 %
Double Excitation Contribution (+/-): 1.9176 % / 11.5018 %
||T1||/||T2|| : 2.5401
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 | | 0.898391 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.207000 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.126657 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.213113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.186097
Printed all double excitations greater than 0.073265
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418426 11.385955
2 0.972159 26.453782
3 1.014555 27.607440
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.054514245291458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7368 %
Double Excitation Contribution (+/-): 0.2446 % / 1.0186 %
||T1||/||T2|| : 8.8411
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 | | 0.981154 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031017 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031093 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.055988 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0201 %
Double Excitation Contribution (+/-): 0.2850 % / 1.6949 %
||T1||/||T2|| : 7.0362
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 | | 0.961505 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031172 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.053094 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033763 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.033474 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.030230 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.041492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7201 %
Double Excitation Contribution (+/-): 1.8915 % / 11.3884 %
||T1||/||T2|| : 2.5554
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 | | 0.899073 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.205835 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.125689 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.211778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.186247
Printed all double excitations greater than 0.072883
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= 0.972159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418456 11.386772
2 0.972260 26.456551
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= 0.972260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418456 11.386773
2 0.972260 26.456549
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.096808690513029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7392 %
Double Excitation Contribution (+/-): 0.2441 % / 1.0167 %
||T1||/||T2|| : 8.8497
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 | | 0.981168 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030977 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031047 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.055915 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0336 %
Double Excitation Contribution (+/-): 0.2837 % / 1.6827 %
||T1||/||T2|| : 7.0608
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 | | 0.961540 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031073 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.052629 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033631 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.033435 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.030181 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.041155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028045
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418790 11.395852
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418790 11.395855
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.650279035560800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7687 %
Double Excitation Contribution (+/-): 0.2388 % / 0.9925 %
||T1||/||T2|| : 8.9564
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 | | 0.981341 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030487 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030429 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054866 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022193
*******************************************************************************
--------------------------
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= 1.189824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5609217911 15.2634583698
2 0.5700611080 15.5121518335
3 1.0944523428 29.7815631992
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.508147222793724
@@ 8 2 -108.499007905890863
@@ 8 3 -107.974616671118198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9667 %
Double Excitation Contribution : 2.0333 %
||T1||/||T2|| : 6.9413
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 | | -0.692208 |
| 7 2 | 1 1 | 4 | | 0.692208 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006343 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006343 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006913 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007895 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006913 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007895 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013138 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009674 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010608 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012945 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019768 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013691 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013203 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007967 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010859 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009516 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007967 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013138 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009674 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019768 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010608 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012945 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013691 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010859 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009516 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013203 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008453 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008906 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008453 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008906 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022116 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022116 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005751 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012019 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008891 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008412 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015563 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007733 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009640 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009552 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007782 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009063 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005751 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015563 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005883 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009433 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006169 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007243 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010152 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010152 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006013 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009433 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007243 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020858 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020858 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006013 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011015 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022116 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022116 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005751 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005751 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012019 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008891 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008412 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007733 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009640 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009552 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007782 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009063 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015563 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015563 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006013 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009433 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006169 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007243 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007243 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005883 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009433 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020858 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010152 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010152 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006013 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020858 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011015 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013138 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.011215 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009919 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013691 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007485 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.018005 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016198 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009674 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005816 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012591 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017168 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013068 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009684 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017542 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016743 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008906 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019512 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009674 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005816 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.011215 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009919 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017542 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013138 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016743 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.018005 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012591 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019512 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013068 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009684 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008906 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013691 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017168 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007485 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.005704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3501 %
Double Excitation Contribution : 3.6499 %
||T1||/||T2|| : 5.1379
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 | | 0.688007 |
| 7 2 | 1 1 | 4 | | 0.688007 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.039394 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081351 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.039394 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.038209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution : 99.9867 %
||T1||/||T2|| : 0.0115
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 | | -0.008088 |
| 7 2 | 1 1 | 4 | | 0.008088 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.679928 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.679928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.002307
Printed all double excitations greater than 0.199987
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.094452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561153 15.269741
2 0.570405 15.521497
3 1.097090 29.853342
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.097090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561147 15.269585
2 0.570396 15.521260
3 1.097020 29.851427
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.972049218784903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9696 %
Double Excitation Contribution : 2.0304 %
||T1||/||T2|| : 6.9464
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 | | -0.692216 |
| 7 2 | 1 1 | 4 | | 0.692216 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006339 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006339 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006911 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007896 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006911 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007896 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013129 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009667 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010613 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012958 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019774 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013685 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013196 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007970 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010854 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009518 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007970 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013129 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009667 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019774 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010613 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012958 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013685 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010854 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009518 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013196 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008453 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008910 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008453 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008910 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022103 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022103 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005751 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011996 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008883 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008410 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015555 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007718 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009632 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009547 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007764 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009060 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005751 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015555 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005880 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009428 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006164 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007243 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010150 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010150 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006012 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009428 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007243 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020850 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020850 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006012 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011015 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022103 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022103 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005751 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005751 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011996 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008883 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008410 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007718 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009632 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009547 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007764 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009060 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015555 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015555 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006012 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009428 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006164 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007243 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007243 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005880 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009428 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020850 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010150 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010150 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006012 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020850 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011015 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013129 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.011159 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009939 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013685 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007472 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017947 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016180 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009667 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005818 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012554 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017145 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013050 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009676 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017481 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016756 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008897 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019488 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009667 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005818 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.011159 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009939 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017481 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013129 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016756 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017947 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012554 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019488 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013050 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009676 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008897 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013685 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017145 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007472 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197959
Printed all double excitations greater than 0.005700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3748 %
Double Excitation Contribution : 3.6252 %
||T1||/||T2|| : 5.1560
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 | | 0.688089 |
| 7 2 | 1 1 | 4 | | 0.688089 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.039326 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080712 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.039326 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0130 %
Double Excitation Contribution : 99.9870 %
||T1||/||T2|| : 0.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.007962 |
| 7 2 | 1 1 | 4 | | 0.007962 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.679895 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.679895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.002281
Printed all double excitations greater than 0.199987
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= 0.570396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562201 15.298258
2 0.571900 15.562178
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= 0.571900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562198 15.298193
2 0.571896 15.562085
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.497172905309966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution : 2.0170 %
||T1||/||T2|| : 6.9698
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 | | -0.692235 |
| 7 2 | 1 1 | 4 | | 0.692235 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006321 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006321 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006908 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007905 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006908 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007905 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013092 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009627 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010648 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013017 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019797 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013650 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013173 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007987 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010838 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009522 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007987 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013092 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009627 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019797 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010648 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013017 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013650 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010838 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009522 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013173 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008457 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008931 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008457 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008931 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022056 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022056 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005750 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011887 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008830 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008398 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015516 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007652 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009607 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009531 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007679 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009056 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005750 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015516 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005870 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009410 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006136 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007242 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010144 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010144 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006012 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009410 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007242 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020813 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020813 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006012 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011010 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022056 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022056 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005750 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005750 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011887 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008830 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008398 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007652 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009607 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009531 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007679 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009056 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015516 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015516 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006012 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009410 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006136 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007242 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007242 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005870 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009410 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020813 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010144 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010144 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006012 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020813 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011010 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013092 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.010868 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010040 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013650 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007433 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017617 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016110 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009627 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005824 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012344 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017066 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012980 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009660 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017172 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016820 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008848 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019401 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009627 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005824 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.010868 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010040 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017172 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013092 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016820 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017617 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012344 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019401 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012980 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009660 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008848 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013650 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017066 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007433 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.005681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4781 %
Double Excitation Contribution : 3.5219 %
||T1||/||T2|| : 5.2339
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 | | 0.688435 |
| 7 2 | 1 1 | 4 | | 0.688435 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.039027 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078038 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.039027 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196447
Printed all double excitations greater than 0.037533
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562214 15.298613
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.506855310963104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9830 %
Double Excitation Contribution : 2.0170 %
||T1||/||T2|| : 6.9698
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 | | -0.692235 |
| 7 2 | 1 1 | 4 | | 0.692235 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006321 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006321 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006908 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007905 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006908 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007905 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013092 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009627 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010648 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013017 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019797 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013650 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013173 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007987 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010838 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009522 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007987 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013092 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009627 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019797 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010648 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013017 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013650 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010838 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009522 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013173 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008457 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008931 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008457 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008931 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022056 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022056 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005750 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011887 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008830 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008398 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015516 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007652 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009607 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009531 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007679 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009056 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005750 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015516 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005870 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009410 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006136 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007242 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010144 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010144 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006012 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009410 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007242 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020813 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020813 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006012 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011010 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022056 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022056 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005750 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005750 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011887 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008830 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008398 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007652 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009607 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009531 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007679 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009056 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015516 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015516 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006012 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009410 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006136 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007242 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007242 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005870 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009410 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020813 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010144 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010144 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006012 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020813 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011010 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013092 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.010868 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010040 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013650 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007433 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017617 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016110 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009627 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005824 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012344 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017066 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012980 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009660 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017172 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016820 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008848 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019401 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009627 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005824 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.010868 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010040 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017172 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013092 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016820 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017617 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012344 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019401 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012980 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009660 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008848 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013650 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017066 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007433 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.005681
*******************************************************************************
--------------------------
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= 1.011011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5218613801 14.2005705187
2 0.5513689209 15.0035115478
3 0.9338501835 25.4113561364
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.547207633794272
@@ 8 2 -108.517700093019471
@@ 8 3 -108.135218830459991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4470 %
Double Excitation Contribution (+/-): 0.1000 % / 0.4531 %
||T1||/||T2|| : 13.4097
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 | | 0.694554 |
| 7 2 | 1 1 | 4 | | 0.694554 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003035 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003035 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003300 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003300 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003611 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004121 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003611 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004121 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004181 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003444 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005901 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005923 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007858 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003283 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003653 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006354 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004615 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003653 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004181 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007702 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005923 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004000 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007858 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003444 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005901 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003700 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006354 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003163 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004615 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003283 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004645 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004645 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011387 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003305 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005667 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003224 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006103 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004339 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003541 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004207 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007805 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004718 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004849 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004696 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003807 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004673 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003159 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003152 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002986 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004442 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003048 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003452 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005127 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003183 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004040 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004746 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003553 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003128 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006997 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003726 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004305 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004831 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011513 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003988 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.005015 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003661 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010168 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003635 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005210 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003305 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005667 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003224 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011387 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003159 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006103 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004339 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003541 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004207 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004718 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004849 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004696 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003807 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004673 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007805 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004746 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002986 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004442 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003553 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003152 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003635 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004831 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011513 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004305 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003661 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010168 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003988 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.005015 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003048 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003452 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005127 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003128 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006997 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003183 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004040 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003726 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005210 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004624 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006800 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005367 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004783 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006813 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003722 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003787 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004527 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008454 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005213 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008229 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003254 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004820 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005738 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005763 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006551 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005075 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004624 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.010032 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005970 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004448 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009710 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003254 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004820 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004624 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007702 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005367 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004000 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004783 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.010032 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004624 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006800 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005970 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004527 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008454 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005738 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003700 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009710 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003163 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006551 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005075 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004448 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006813 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005763 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003722 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003787 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005213 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9267 %
Double Excitation Contribution (+/-): 0.1272 % / 0.9461 %
||T1||/||T2|| : 9.6005
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 | | 0.695261 |
| 7 2 | 1 1 | 4 | | -0.695261 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041540 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2891 %
Double Excitation Contribution (+/-): 0.4695 % / 98.2414 %
||T1||/||T2|| : 0.1143
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 | | 0.075206 |
| 8 1 | 1 3 | 3 | | -0.084897 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.685105 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.685105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.022707
Printed all double excitations greater than 0.198707
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= 0.933850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521994 14.204181
2 0.551612 15.010113
3 0.935424 25.454189
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= 0.935424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521992 14.204123
2 0.551608 15.010022
3 0.935393 25.453351
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.133675531699623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4478 %
Double Excitation Contribution (+/-): 0.0998 % / 0.4525 %
||T1||/||T2|| : 13.4194
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 | | 0.694555 |
| 7 2 | 1 1 | 4 | | 0.694555 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003036 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003036 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003299 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003299 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003611 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004121 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003611 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004121 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004178 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003444 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005904 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005920 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007859 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003281 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003654 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006350 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004615 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003654 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004178 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007683 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005920 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003994 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007859 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003444 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005904 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003695 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006350 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003164 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004615 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003281 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004647 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004647 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011382 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003301 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005664 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003224 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006095 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004336 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003539 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004207 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007802 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004714 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004845 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004694 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003800 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004673 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003158 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003151 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002984 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004443 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003048 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003451 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005126 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003184 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004040 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004744 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003553 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003125 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006993 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003725 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004300 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004815 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011497 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003984 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.005012 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003659 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010164 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003634 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005209 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003301 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005664 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003224 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011382 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003158 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006095 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004336 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003539 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004207 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004714 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004845 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004694 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003800 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004673 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007802 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004744 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002984 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004443 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003553 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003151 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003634 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004815 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011497 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004300 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003659 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010164 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003984 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.005012 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003048 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003451 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005126 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003125 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006993 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003184 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004040 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003725 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005209 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004622 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006797 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005349 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004787 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006811 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003717 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003781 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004511 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008437 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005208 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008223 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003254 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004817 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005729 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005755 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006543 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005073 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004618 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.010011 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005974 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004445 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009700 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003254 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004817 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004618 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007683 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005349 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003994 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004787 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.010011 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004622 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006797 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005974 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004511 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008437 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005729 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003695 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009700 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003164 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006543 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005073 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004445 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006811 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005755 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003717 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003781 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005208 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.002973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9320 %
Double Excitation Contribution (+/-): 0.1270 % / 0.9410 %
||T1||/||T2|| : 9.6246
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 | | 0.695275 |
| 7 2 | 1 1 | 4 | | -0.695275 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041300 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2949 %
Double Excitation Contribution (+/-): 0.4682 % / 98.2369 %
||T1||/||T2|| : 0.1145
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 | | 0.075419 |
| 8 1 | 1 3 | 3 | | -0.085050 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.685072 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.685072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.022759
Printed all double excitations greater than 0.198701
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= 0.551608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522562 14.219642
2 0.552639 15.038073
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= 0.552639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522561 14.219611
2 0.552637 15.038028
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.516431647395024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4513 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4498 %
||T1||/||T2|| : 13.4624
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 | | 0.694544 |
| 7 2 | 1 1 | 4 | | 0.694544 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003039 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003039 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003294 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003294 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003609 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004123 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003609 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004123 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004172 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003450 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005917 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005910 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007860 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003275 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003659 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006334 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004614 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003659 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004172 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007599 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005910 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003969 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007860 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003450 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005917 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003675 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006334 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003167 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004614 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003275 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004653 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004653 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011360 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003284 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005653 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003221 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006059 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004319 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003537 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004206 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007787 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004689 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004839 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004688 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003773 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004671 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003155 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003144 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002975 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004447 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003047 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003451 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005122 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003187 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004039 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004736 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003551 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003112 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006972 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003720 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004277 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004750 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011406 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003964 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.004992 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003655 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010146 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002965 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003630 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005206 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003284 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005653 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003221 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011360 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003155 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006059 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004319 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003537 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004206 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004689 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004839 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004688 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003773 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004671 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007787 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004736 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002975 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004447 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003551 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003144 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003630 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004750 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011406 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004277 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003655 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010146 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003964 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.004992 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003047 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003451 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005122 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003112 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006972 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003187 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004039 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003720 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002965 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005206 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004618 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006783 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005267 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004808 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006799 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003702 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003766 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004429 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008340 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005189 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008200 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003253 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004803 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005675 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005733 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006517 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005070 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004596 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.009912 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005992 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004430 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009665 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003253 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004803 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004596 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007599 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005267 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003969 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004808 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.009912 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004618 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006783 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005992 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004429 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008340 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005675 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003675 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009665 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003167 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006517 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005070 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004430 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006799 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005733 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003702 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003766 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005189 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9545 %
Double Excitation Contribution (+/-): 0.1259 % / 0.9197 %
||T1||/||T2|| : 9.7285
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 | | 0.695336 |
| 7 2 | 1 1 | 4 | | -0.695336 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040286 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020450
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522594 14.220496
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.546475374017220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4513 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4498 %
||T1||/||T2|| : 13.4624
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 | | 0.694544 |
| 7 2 | 1 1 | 4 | | 0.694544 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003039 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003039 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003294 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003294 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003609 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004123 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003609 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004123 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004172 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003450 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005917 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005910 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007860 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003275 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003659 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006334 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004614 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003659 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004172 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007599 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005910 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003969 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007860 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003450 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005917 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003675 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006334 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003167 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004614 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003275 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004653 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004653 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011360 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003284 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005653 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003221 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006059 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004319 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003537 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004206 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007787 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004689 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004839 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004688 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003773 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004671 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003155 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003144 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002975 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004447 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003047 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003451 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005122 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003187 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004039 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004736 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003551 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003112 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006972 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003720 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004277 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004750 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011406 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003964 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.004992 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003655 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010146 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002965 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003630 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005206 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003284 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005653 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003221 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011360 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003155 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006059 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004319 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003537 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004206 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004689 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004839 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004688 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003773 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004671 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007787 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004736 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002975 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004447 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003551 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003144 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003630 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004750 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011406 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004277 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003655 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010146 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003964 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.004992 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003047 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003451 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005122 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003112 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006972 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003187 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004039 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003720 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002965 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005206 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004618 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006783 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005267 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004808 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006799 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003702 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003766 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004429 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008340 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005189 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008200 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003253 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004803 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005675 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005733 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006517 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005070 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004596 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.009912 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005992 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004430 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009665 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003253 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004803 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004596 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007599 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005267 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003969 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004808 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.009912 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004618 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006783 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005992 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004429 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008340 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005675 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003675 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009665 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003167 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006517 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005070 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004430 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006799 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005733 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003702 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003766 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005189 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002963
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7822595676
Total MP2 energy: -109.0497833655
Total CC2 energy: -109.0515811750
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9448788 | 25.71146 | 207376.924 | 96.51 |
| ^1Ag | 2 | 0.9853873 | 26.81375 | 216267.516 | 95.51 |
| ^1Ag | 3 | 1.0924032 | 29.72580 | 239754.785 | 98.06 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8583020 | 23.35559 | 188375.511 | 99.45 |
| ^3Ag | 2 | 0.9598366 | 26.11848 | 210659.772 | 98.72 |
| ^3Ag | 3 | 1.0124701 | 27.55071 | 222211.510 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5964736 | 16.23087 | 130910.821 | 95.63 |
| ^1B3u | 2 | 0.9831854 | 26.75384 | 215784.262 | 96.54 |
| ^1B3u | 3 | 1.0973613 | 29.86072 | 240842.961 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4887150 | 13.29861 | 107260.534 | 99.06 |
| ^3B3u | 2 | 0.9565157 | 26.02812 | 209930.931 | 98.99 |
| ^3B3u | 3 | 1.0630239 | 28.92635 | 233306.768 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5964736 | 16.23087 | 130910.821 | 95.63 |
| ^1B2u | 2 | 0.9831854 | 26.75384 | 215784.262 | 96.54 |
| ^1B2u | 3 | 1.0973613 | 29.86072 | 240842.961 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4887150 | 13.29861 | 107260.534 | 99.06 |
| ^3B2u | 2 | 0.9565157 | 26.02812 | 209930.931 | 98.99 |
| ^3B2u | 3 | 1.0630239 | 28.92635 | 233306.768 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0924034 | 29.72581 | 239754.835 | 97.85 |
| ^1B1g | 2 | 1.0954547 | 29.80884 | 240424.510 | 98.01 |
| ^1B1g | 3 | 1.7833535 | 48.52752 | 391400.853 | 71.79 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0681372 | 29.06549 | 234429.025 | 99.45 |
| ^3B1g | 2 | 1.0961427 | 29.82756 | 240575.507 | 99.38 |
| ^3B1g | 3 | 1.7898632 | 48.70465 | 392829.559 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5830896 | 15.86667 | 127973.363 | 98.24 |
| ^1B1u | 2 | 0.7743850 | 21.07209 | 169957.872 | 97.83 |
| ^1B1u | 3 | 0.8700068 | 23.67409 | 190944.418 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4848968 | 13.19471 | 106422.535 | 99.62 |
| ^3B1u | 2 | 0.5285925 | 14.38373 | 116012.650 | 99.60 |
| ^3B1u | 3 | 0.8138377 | 22.14565 | 178616.732 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4823159 | 13.12448 | 105856.113 | 96.50 |
| ^1B2g | 2 | 1.0088301 | 27.45166 | 221412.612 | 97.04 |
| ^1B2g | 3 | 1.0463008 | 28.47129 | 229636.485 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4214854 | 11.46920 | 92505.353 | 99.16 |
| ^3B2g | 2 | 0.9861476 | 26.83444 | 216434.385 | 99.16 |
| ^3B2g | 3 | 1.0319369 | 28.08043 | 226483.963 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4823159 | 13.12448 | 105856.113 | 96.50 |
| ^1B3g | 2 | 1.0088301 | 27.45166 | 221412.612 | 97.04 |
| ^1B3g | 3 | 1.0463008 | 28.47129 | 229636.485 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4214854 | 11.46920 | 92505.353 | 99.16 |
| ^3B3g | 2 | 0.9861476 | 26.83444 | 216434.385 | 99.16 |
| ^3B3g | 3 | 1.0319369 | 28.08043 | 226483.963 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5679040 | 15.45345 | 124640.516 | 98.59 |
| ^1Au | 2 | 0.5830898 | 15.86668 | 127973.416 | 98.24 |
| ^1Au | 3 | 1.3638150 | 37.11129 | 299322.798 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5285935 | 14.38376 | 116012.857 | 99.60 |
| ^3Au | 2 | 0.5654577 | 15.38689 | 124103.629 | 99.45 |
| ^3Au | 3 | 1.3430305 | 36.54572 | 294761.112 | 98.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1067023745
2 ^1Ag -108.0661938605
3 ^1Ag -107.9591779841
1 ^3Ag -108.1932791856
2 ^3Ag -108.0917446190
3 ^3Ag -108.0391110302
1 ^1B3u -108.4551075823
2 ^1B3u -108.0683957260
3 ^1B3u -107.9542198930
1 ^3B3u -108.5628662202
2 ^3B3u -108.0950654646
3 ^3B3u -107.9885573117
1 ^1B2u -108.4551075823
2 ^1B2u -108.0683957260
3 ^1B2u -107.9542198930
1 ^3B2u -108.5628662202
2 ^3B2u -108.0950654646
3 ^3B2u -107.9885573117
1 ^1B1g -107.9591777567
2 ^1B1g -107.9561264958
3 ^1B1g -107.2682276538
1 ^3B1g -107.9834439331
2 ^3B1g -107.9554385025
3 ^3B1g -107.2617179920
1 ^1B1u -108.4684916234
2 ^1B1u -108.2771961263
3 ^1B1u -108.1815743856
1 ^3B1u -108.5666844242
2 ^3B1u -108.5229886447
3 ^3B1u -108.2377434563
1 ^1B2g -108.5692652290
2 ^1B2g -108.0427510752
3 ^1B2g -108.0052803511
1 ^3B2g -108.6300957706
2 ^3B2g -108.0654335457
3 ^3B2g -108.0196442998
1 ^1B3g -108.5692652290
2 ^1B3g -108.0427510752
3 ^1B3g -108.0052803511
1 ^3B3g -108.6300957706
2 ^3B3g -108.0654335457
3 ^3B3g -108.0196442998
1 ^1Au -108.4836771938
2 ^1Au -108.4684913843
3 ^1Au -107.6877661459
1 ^3Au -108.5229877014
2 ^3Au -108.4861234313
3 ^3Au -107.7085507155
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0515811750
Total CCSD energy: -109.0614806728
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9359455 | 25.46837 | 205416.299 | 93.01 |
| ^1Ag | 2 | 0.9831890 | 26.75393 | 215785.045 | 91.69 |
| ^1Ag | 3 | 1.0255667 | 27.90709 | 225085.878 | 22.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8543663 | 23.24849 | 187511.731 | 99.10 |
| ^3Ag | 2 | 0.9579374 | 26.06680 | 210242.961 | 98.57 |
| ^3Ag | 3 | 1.0141241 | 27.59572 | 222574.512 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5851398 | 15.92246 | 128423.331 | 91.89 |
| ^1B3u | 2 | 0.9760015 | 26.55835 | 214207.565 | 94.12 |
| ^1B3u | 3 | 1.0874431 | 29.59083 | 238666.176 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4845601 | 13.18555 | 106348.658 | 98.68 |
| ^3B3u | 2 | 0.9492119 | 25.82937 | 208327.930 | 98.30 |
| ^3B3u | 3 | 1.0503140 | 28.58050 | 230517.282 | 8.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5851398 | 15.92246 | 128423.331 | 91.89 |
| ^1B2u | 2 | 0.9760015 | 26.55835 | 214207.565 | 94.12 |
| ^1B2u | 3 | 1.0874431 | 29.59083 | 238666.176 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4845601 | 13.18555 | 106348.658 | 98.68 |
| ^3B2u | 2 | 0.9492119 | 25.82937 | 208327.930 | 98.30 |
| ^3B2u | 3 | 1.0503140 | 28.58050 | 230517.282 | 8.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9951312 | 27.07890 | 218406.043 | 0.42 |
| ^1B1g | 2 | 1.0751596 | 29.25658 | 235970.256 | 94.59 |
| ^1B1g | 3 | 1.0791937 | 29.36635 | 236855.640 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9658496 | 26.28210 | 211979.479 | 0.01 |
| ^3B1g | 2 | 1.0541088 | 28.68376 | 231350.129 | 98.72 |
| ^3B1g | 3 | 1.0785644 | 29.34923 | 236717.521 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5758089 | 15.66856 | 126375.441 | 96.91 |
| ^1B1u | 2 | 0.7731226 | 21.03774 | 169680.795 | 96.78 |
| ^1B1u | 3 | 0.8697417 | 23.66687 | 190886.230 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4772797 | 12.98744 | 104750.789 | 99.51 |
| ^3B1u | 2 | 0.5240390 | 14.25983 | 115013.271 | 99.48 |
| ^3B1u | 3 | 0.8105893 | 22.05726 | 177903.796 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4789344 | 13.03247 | 105113.940 | 94.81 |
| ^1B2g | 2 | 0.9973528 | 27.13935 | 218893.634 | 94.74 |
| ^1B2g | 3 | 1.0400516 | 28.30124 | 228264.932 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4192830 | 11.40927 | 92021.980 | 98.93 |
| ^3B2g | 2 | 0.9771499 | 26.58960 | 214459.615 | 98.62 |
| ^3B2g | 3 | 1.0213213 | 27.79157 | 224154.106 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4789344 | 13.03247 | 105113.940 | 94.81 |
| ^1B3g | 2 | 0.9973528 | 27.13935 | 218893.634 | 94.74 |
| ^1B3g | 3 | 1.0400516 | 28.30124 | 228264.932 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4192830 | 11.40927 | 92021.980 | 98.93 |
| ^3B3g | 2 | 0.9771499 | 26.58960 | 214459.615 | 98.62 |
| ^3B3g | 3 | 1.0213213 | 27.79157 | 224154.106 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5648104 | 15.36927 | 123961.549 | 98.07 |
| ^1Au | 2 | 0.5758088 | 15.66855 | 126375.416 | 96.91 |
| ^1Au | 3 | 1.1898240 | 32.37676 | 261136.191 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5240390 | 14.25983 | 115013.271 | 99.48 |
| ^3Au | 2 | 0.5566753 | 15.14791 | 122176.110 | 99.10 |
| ^3Au | 3 | 1.0110110 | 27.51101 | 221891.268 | 1.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1255351385
2 ^1Ag -108.0782916575
3 ^1Ag -108.0359139441
1 ^3Ag -108.2071143542
2 ^3Ag -108.1035432471
3 ^3Ag -108.0473565671
1 ^1B3u -108.4763409173
2 ^1B3u -108.0854791839
3 ^1B3u -107.9740375496
1 ^3B3u -108.5769205304
2 ^3B3u -108.1122687746
3 ^3B3u -108.0111666432
1 ^1B2u -108.4763409173
2 ^1B2u -108.0854791839
3 ^1B2u -107.9740375496
1 ^3B2u -108.5769205304
2 ^3B2u -108.1122687746
3 ^3B2u -108.0111666432
1 ^1B1g -108.0663495107
2 ^1B1g -107.9863210681
3 ^1B1g -107.9822869627
1 ^3B1g -108.0956310900
2 ^3B1g -108.0073719127
3 ^3B1g -107.9829162749
1 ^1B1u -108.4856717923
2 ^1B1u -108.2883580761
3 ^1B1u -108.1917390047
1 ^3B1u -108.5842009570
2 ^3B1u -108.5374416483
3 ^3B1u -108.2508913279
1 ^1B2g -108.5825463202
2 ^1B2g -108.0641278808
3 ^1B2g -108.0214291045
1 ^3B2g -108.6421976793
2 ^3B2g -108.0843307574
3 ^3B2g -108.0401594100
1 ^1B3g -108.5825463202
2 ^1B3g -108.0641278808
3 ^1B3g -108.0214291045
1 ^3B3g -108.6421976793
2 ^3B3g -108.0843307574
3 ^3B3g -108.0401594100
1 ^1Au -108.4966702903
2 ^1Au -108.4856719038
3 ^1Au -107.8716566269
1 ^3Au -108.5374416488
2 ^3Au -108.5048053510
3 ^3Au -108.0504696548
Total SCF energy: -108.7822595676
Total RSTAR energy: -109.0614806728
Total CC3 energy: -109.0690690139
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9264668 | 25.21044 | 203335.964 | 70.28 |
| ^1Ag | 2 | 0.9527948 | 25.92687 | 209114.288 | 59.23 |
| ^1Ag | 3 | 0.9882748 | 26.89232 | 216901.237 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8533330 | 23.22037 | 187284.949 | 98.95 |
| ^3Ag | 2 | 0.9582477 | 26.07525 | 210311.068 | 98.27 |
| ^3Ag | 3 | 1.0121892 | 27.54307 | 222149.844 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5832177 | 15.87016 | 128001.495 | 89.80 |
| ^1B3u | 2 | 0.9732093 | 26.48237 | 213594.758 | 90.25 |
| ^1B3u | 3 | 1.0385047 | 28.25915 | 227925.430 | 10.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4847125 | 13.18970 | 106382.086 | 98.43 |
| ^3B3u | 2 | 0.9439418 | 25.68596 | 207171.285 | 90.46 |
| ^3B3u | 3 | 0.9674884 | 26.32670 | 212339.156 | 55.05 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5832177 | 15.87016 | 128001.495 | 89.80 |
| ^1B2u | 2 | 0.9732093 | 26.48237 | 213594.758 | 90.25 |
| ^1B2u | 3 | 1.0385047 | 28.25915 | 227925.430 | 10.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4847125 | 13.18970 | 106382.086 | 98.43 |
| ^3B2u | 2 | 0.9439418 | 25.68596 | 207171.285 | 90.46 |
| ^3B2u | 3 | 0.9674884 | 26.32670 | 212339.156 | 55.05 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9144351 | 24.88305 | 200695.315 | 0.31 |
| ^1B1g | 2 | 1.0708916 | 29.14044 | 235033.532 | 92.93 |
| ^1B1g | 3 | 1.0747960 | 29.24669 | 235890.445 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8834849 | 24.04085 | 193902.527 | 0.00 |
| ^3B1g | 2 | 1.0486185 | 28.53436 | 230145.161 | 95.73 |
| ^3B1g | 3 | 1.0726041 | 29.18704 | 235409.393 | 30.60 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5718960 | 15.56208 | 125516.670 | 96.48 |
| ^1B1u | 2 | 0.7607975 | 20.70235 | 166975.754 | 96.24 |
| ^1B1u | 3 | 0.8677777 | 23.61343 | 190455.193 | 93.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4768149 | 12.97479 | 104648.780 | 99.48 |
| ^3B1u | 2 | 0.5226013 | 14.22071 | 114697.736 | 99.45 |
| ^3B1u | 3 | 0.8086368 | 22.00413 | 177475.253 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4785027 | 13.02072 | 105019.207 | 93.89 |
| ^1B2g | 2 | 0.9916714 | 26.98475 | 217646.707 | 93.26 |
| ^1B2g | 3 | 1.0373684 | 28.22823 | 227676.049 | 88.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4187900 | 11.39586 | 91913.775 | 98.77 |
| ^3B2g | 2 | 0.9722603 | 26.45655 | 213386.474 | 98.03 |
| ^3B2g | 3 | 1.0145548 | 27.60744 | 222669.032 | 86.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4785027 | 13.02072 | 105019.207 | 93.89 |
| ^1B3g | 2 | 0.9916714 | 26.98475 | 217646.707 | 93.26 |
| ^1B3g | 3 | 1.0373684 | 28.22823 | 227676.049 | 88.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4187900 | 11.39586 | 91913.775 | 98.77 |
| ^3B3g | 2 | 0.9722603 | 26.45655 | 213386.474 | 98.03 |
| ^3B3g | 3 | 1.0145548 | 27.60744 | 222669.032 | 86.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5622137 | 15.29861 | 123391.644 | 97.98 |
| ^1Au | 2 | 0.5718961 | 15.56208 | 125516.686 | 96.48 |
| ^1Au | 3 | 1.0970198 | 29.85143 | 240768.013 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5225936 | 14.22050 | 114696.045 | 99.45 |
| ^3Au | 2 | 0.5526374 | 15.03803 | 121289.881 | 98.95 |
| ^3Au | 3 | 0.9353935 | 25.45335 | 205295.138 | 1.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1426021859
2 ^1Ag -108.1162742025
3 ^1Ag -108.0807942531
1 ^3Ag -108.2157359885
2 ^3Ag -108.1108212701
3 ^3Ag -108.0568798375
1 ^1B3u -108.4858512858
2 ^1B3u -108.0958596781
3 ^1B3u -108.0305643320
1 ^3B3u -108.5843565620
2 ^3B3u -108.1251271759
3 ^3B3u -108.1015806252
1 ^1B2u -108.4858512858
2 ^1B2u -108.0958596781
3 ^1B2u -108.0305643320
1 ^3B2u -108.5843565620
2 ^3B2u -108.1251271759
3 ^3B2u -108.1015806252
1 ^1B1g -108.1546338680
2 ^1B1g -107.9981774345
3 ^1B1g -107.9942730557
1 ^3B1g -108.1855840852
2 ^3B1g -108.0204504949
3 ^3B1g -107.9964648863
1 ^1B1u -108.4971729821
2 ^1B1u -108.3082714927
3 ^1B1u -108.2012912939
1 ^3B1u -108.5922540859
2 ^3B1u -108.5464676708
3 ^3B1u -108.2604322556
1 ^1B2g -108.5905662962
2 ^1B2g -108.0773976395
3 ^1B2g -108.0317005940
1 ^3B2g -108.6502790356
2 ^3B2g -108.0968086905
3 ^3B2g -108.0545142453
1 ^1B3g -108.5905662962
2 ^1B3g -108.0773976395
3 ^1B3g -108.0317005940
1 ^3B3g -108.6502790356
2 ^3B3g -108.0968086905
3 ^3B3g -108.0545142453
1 ^1Au -108.5068553110
2 ^1Au -108.4971729053
3 ^1Au -107.9720492188
1 ^3Au -108.5464753740
2 ^3Au -108.5164316474
3 ^3Au -108.1336755317
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1559.660 322.108
Date and time (Linux) : Wed Oct 9 08:31:16 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 0 seconds
Total wall time used in DALTON: 5 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 08:31:16 2019
Host name : nazare024.cluster
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