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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:06:48 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.800
*******************************************************************
*********** 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 0.90000000 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 0.9000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
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: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.352441 0.000000 1.000000 0.000000
IC 6.352441 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79556.66 MHz ( 2.653724 cm-1)
@ Nuclear repulsion energy : 27.222222222222 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
-15.739570 -1.408941 -0.438186
Huckel EHT eigenvalues for symmetry : 2
-0.678470
Huckel EHT eigenvalues for symmetry : 3
-0.678470
Huckel EHT eigenvalues for symmetry : 5
-15.712937 -0.799365 -0.178601
Huckel EHT eigenvalues for symmetry : 6
-0.338930
Huckel EHT eigenvalues for symmetry : 7
-0.338930
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:06:49 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-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 -108.427117320 3.23D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002294
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.865388717 5.50D-01 -4.38D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983742
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.879953691 1.06D-01 -1.46D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990703
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.880793073 1.78D-02 -8.39D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990312
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.880818833 1.54D-03 -2.58D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990415
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.880819038 1.44D-04 -2.05D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990412
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.880819040 2.14D-05 -1.71D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990413
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.880819040 1.43D-06 -5.16D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990413
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.880819040 2.32D-07 -2.27D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.880819039911 2.32D-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 -15.64452844 -1.57914930 -0.63691577 0.76357228 0.88710571
1.71569162 2.88087695 3.86495593
2 B3u -0.67958812 0.82265017 2.05606157
3 B2u -0.67958812 0.82265017 2.05606157
4 B1g 1.71569162
5 B1u -15.63515756 -0.72445033 0.62185007 1.31256831 1.81553008
2.40865720 3.83749571 4.41216342
6 B2g 0.25913574 1.09301025 3.16697195
7 B3g 0.25913574 1.09301025 3.16697195
8 Au 2.40865720
E(LUMO) : 0.25913574 au (symmetry 7)
- E(HOMO) : -0.63691577 au (symmetry 1)
------------------------------------------
gap : 0.89605150 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.880819039911
@ Nuclear repulsion: 27.222222222222
@ Electronic energy: -136.103041262133
@ Final gradient norm: 0.000000231800
Date and time (Linux) : Wed Oct 9 09:06:49 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7067 -0.0294 -0.0043 -0.2183 -0.3404 -0.0000 0.3863
2 N :s 0.0044 0.6488 0.1984 -0.8164 -1.4710 -0.0000 0.8215
3 N :s -0.0002 -0.2185 0.2472 0.6813 1.9735 0.0000 -1.0933
4 N :pz -0.0032 -0.3711 0.6664 0.5070 -0.5491 0.0000 -0.3770
5 N :pz 0.0019 0.1448 -0.1114 -1.2805 0.5520 -0.0000 0.8676
6 N :dxx -0.0012 -0.0080 0.0051 -0.0297 -0.1049 -0.3142 0.4257
7 N :dyy -0.0012 -0.0080 0.0051 -0.0297 -0.1049 0.3142 0.4257
8 N :dzz -0.0002 0.0211 -0.0192 -0.0587 -0.1436 0.0000 -0.3526
Orbital 8
1 N :s 0.5017
2 N :s 3.0097
3 N :s -0.9937
4 N :pz -0.1497
5 N :pz 0.2152
6 N :dxx -0.4174
7 N :dyy -0.4174
8 N :dzz -0.7726
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6495 -0.8733 0.5216
2 N :px -0.0797 1.0194 -0.3422
3 N :dxz -0.0508 0.1002 0.6080
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6495 -0.8733 0.5216
2 N :py -0.0797 1.0194 -0.3422
3 N :dyz -0.0508 0.1002 0.6080
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6284
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0035 0.0139 0.4453 -0.5338 -0.0000 0.6380
2 N :s 0.0071 0.6054 -0.3315 1.4591 -2.3421 -0.0000 2.6047
3 N :s -0.0033 0.0699 -5.7971 -6.5041 9.4572 0.0000 1.6902
4 N :pz -0.0046 0.3559 -0.0477 0.8353 0.4237 -0.0000 -2.2374
5 N :pz 0.0024 -0.0293 3.3072 1.4906 -3.5072 -0.0000 -0.3959
6 N :dxx -0.0009 0.0034 0.0130 0.0353 -0.1956 -0.4127 -0.3571
7 N :dyy -0.0009 0.0034 0.0130 0.0353 -0.1956 0.4127 -0.3571
8 N :dzz 0.0003 -0.0076 -0.0483 0.2137 0.1788 0.0000 0.6418
Orbital 8
1 N :s -0.3710
2 N :s 0.2420
3 N :s 5.3946
4 N :pz 0.9365
5 N :pz -2.1013
6 N :dxx -0.6357
7 N :dyy -0.6357
8 N :dzz -0.7606
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5957 1.0896 -0.7723
2 N :px 0.5618 -1.7647 -0.2054
3 N :dxz 0.0103 0.1399 1.2800
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5957 1.0896 -0.7723
2 N :py 0.5618 -1.7647 -0.2054
3 N :dyz 0.0103 0.1399 1.2800
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8255
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:06:49 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6445
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6352
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1528202373849581
Iter. 1: Coupled cluster CC2 energy : -109.1527741558617919
Iter. 2: Coupled cluster CC2 energy : -109.1550037421032613
Iter. 3: Coupled cluster CC2 energy : -109.1552151269006998
Iter. 4: Coupled cluster CC2 energy : -109.1552039832202894
Iter. 5: Coupled cluster CC2 energy : -109.1552042624705763
Iter. 6: Coupled cluster CC2 energy : -109.1552043407663888
Iter. 7: Coupled cluster CC2 energy : -109.1552043329931792
CC2 energy converged to within 0.10D-07 is -109.155204332993
Final 2-norm of the CC vector function: 2.07020654D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8808190399
Total MP2 energy: -109.1528202374
Total CC2 energy: -109.1552043330
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9519350813 25.9034712396
2 0.9889807804 26.9115359918
3 1.0859331717 29.5497447613
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.203269251714048
@@ 1 2 -108.166223552591703
@@ 1 3 -108.069271161300335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8714 %
Double Excitation Contribution : 4.1286 %
||T1||/||T2|| : 4.8189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.248891 |
| 5 5 | 1 1 | 15 | | 0.908308 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041096 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.087679 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.087674 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4907 %
Double Excitation Contribution : 4.5093 %
||T1||/||T2|| : 4.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.917794 |
| 5 5 | 1 1 | 15 | | 0.275851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046679 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.063827 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.063824 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091760 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7982 %
Double Excitation Contribution : 2.2018 %
||T1||/||T2|| : 6.6646
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 | 11 | | -0.700476 |
| 3 3 | 1 1 | 13 | | 0.697960 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.059846 |
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.059608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029677
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8703571969 23.6836240841
2 0.9610547296 26.1516294939
3 1.0099578809 27.4823519323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.284847136115332
@@ 1 2 -108.194149603396681
@@ 1 3 -108.145246452121796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3751 %
Double Excitation Contribution (+/-): 0.1736 % / 0.4513 %
||T1||/||T2|| : 12.6106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.452484 |
| 1 1 | 2 2 | 7 | | 0.301816 |
| 5 5 | 1 1 | 15 | | 0.821078 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025630 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7218 %
Double Excitation Contribution (+/-): 0.4208 % / 0.8574 %
||T1||/||T2|| : 8.7883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.836691 |
| 1 1 | 2 2 | 7 | | 0.349659 |
| 2 2 | 1 1 | 11 | | 0.200265 |
| 3 3 | 1 1 | 13 | | 0.200265 |
| 5 5 | 1 1 | 15 | | 0.276317 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.031900 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.031900 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023716 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023717 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040225 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1037 %
Double Excitation Contribution (+/-): 0.7088 % / 1.1875 %
||T1||/||T2|| : 7.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.283122 |
| 1 1 | 2 2 | 7 | | -0.624085 |
| 2 2 | 1 1 | 11 | | -0.387320 |
| 3 3 | 1 1 | 13 | | -0.387314 |
| 5 5 | 1 1 | 15 | | 0.450048 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.036876 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.042425 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.036876 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.042423 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.036328 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.036328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027541
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5784700217 15.7409700133
2 0.9948074021 27.0700864339
3 1.0825906126 29.4587891019
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.576734311336182
@@ 2 2 -108.160396930876516
@@ 2 3 -108.072613720379366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0344 %
Double Excitation Contribution : 4.9656 %
||T1||/||T2|| : 4.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.966039 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.044874 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.127628 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.100648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1669 %
Double Excitation Contribution : 3.8331 %
||T1||/||T2|| : 5.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.976717 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.040297 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.042720 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.053391 |
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.042328 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.079623 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.080479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.039156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0428 %
Double Excitation Contribution : 1.9572 %
||T1||/||T2|| : 7.0777
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 | 5 | | 0.979645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.038147 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.032480 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.031028 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.053234 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.036353 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.034561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027980
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710557665 12.8180794476
2 0.9690870726 26.3702006665
3 1.0451574232 28.4401802013
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.684148566453800
@@ 2 2 -108.186117260352859
@@ 2 3 -108.110046909841316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9493 %
Double Excitation Contribution (+/-): 0.2720 % / 0.7787 %
||T1||/||T2|| : 9.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.983723 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.021365 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032783 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.032844 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.045439 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.3433 % / 0.7855 %
||T1||/||T2|| : 9.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973293 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.030838 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.026717 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.023224 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.037806 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5018 %
Double Excitation Contribution (+/-): 0.1154 % / 0.3827 %
||T1||/||T2|| : 14.1330
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 | 5 | | 0.966873 |
| 1 2 | 2 1 | 6 | | 0.207480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.018447 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.015318 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.015202 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.014145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5784700217 15.7409700133
2 0.9948074021 27.0700864339
3 1.0825906126 29.4587891019
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.576734311336196
@@ 3 2 -108.160396930876516
@@ 3 3 -108.072613720379366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0344 %
Double Excitation Contribution : 4.9656 %
||T1||/||T2|| : 4.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.966039 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.044874 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.100648 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.127628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194971
Printed all double excitations greater than 0.044567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1669 %
Double Excitation Contribution : 3.8331 %
||T1||/||T2|| : 5.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.976717 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.040297 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.053391 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.042720 |
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.042328 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.080479 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.039156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0428 %
Double Excitation Contribution : 1.9572 %
||T1||/||T2|| : 7.0777
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 | 6 | | 0.979645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.031028 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.038147 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.053234 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.032480 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.034561 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.036353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027980
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710557665 12.8180794476
2 0.9690870726 26.3702006665
3 1.0451574232 28.4401802013
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.684148566453814
@@ 3 2 -108.186117260352859
@@ 3 3 -108.110046909841301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9493 %
Double Excitation Contribution (+/-): 0.2720 % / 0.7787 %
||T1||/||T2|| : 9.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.983723 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.021365 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045439 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032783 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020520 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.032844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.3433 % / 0.7855 %
||T1||/||T2|| : 9.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973293 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.030838 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.026717 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.023224 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.037977 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5018 %
Double Excitation Contribution (+/-): 0.1154 % / 0.3827 %
||T1||/||T2|| : 14.1330
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 | 6 | | 0.966873 |
| 1 3 | 2 1 | 7 | | 0.207480 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.018447 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.015202 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.015318 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.014145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014116
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.365
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0859326521 29.5497306234
2 1.0888665093 29.6295649389
3 1.7555597256 47.7712101965
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.069271680856801
@@ 4 2 -108.066337823657832
@@ 4 3 -107.399644607404454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5675 %
Double Excitation Contribution : 2.4325 %
||T1||/||T2|| : 6.3332
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 | 5 | | 0.698402 |
| 3 2 | 1 1 | 3 | | 0.698402 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.036936 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.044575 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.036936 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.044575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7747 %
Double Excitation Contribution : 2.2253 %
||T1||/||T2|| : 6.6285
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 | 5 | | -0.699164 |
| 3 2 | 1 1 | 3 | | 0.699164 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.036991 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.039742 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.036991 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.039742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7201 %
Double Excitation Contribution : 65.2799 %
||T1||/||T2|| : 0.7293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.588595 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.800114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.117848
Printed all double excitations greater than 0.161592
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
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 1.0621584678 28.9028021590
2 1.0894907308 29.6465508685
3 1.7921030053 48.7656034217
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.093045865200807
@@ 4 2 -108.065713602210892
@@ 4 3 -107.363101327667408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3952 %
Double Excitation Contribution (+/-): 0.1174 % / 0.4873 %
||T1||/||T2|| : 12.8201
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 | 5 | | 0.704915 |
| 3 2 | 1 1 | 3 | | 0.704915 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.015894 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.019684 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.015894 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.019684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.1219 % / 0.5719 %
||T1||/||T2|| : 11.9642
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 | 5 | | 0.704621 |
| 3 2 | 1 1 | 3 | | -0.704621 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022501 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.022501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5289126565 14.3924455084
2 0.7319756849 19.9180715936
3 0.8589125250 23.3721987197
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.626291676536638
@@ 5 2 -108.423228648115170
@@ 5 3 -108.296291808022460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2337 %
Double Excitation Contribution : 1.7663 %
||T1||/||T2|| : 7.4575
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 | 13 | | -0.695320 |
| 7 3 | 1 1 | 16 | | 0.695320 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.030063 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.029376 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.029376 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.030063 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.036259 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.027365 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.036259 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.027365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8852 %
Double Excitation Contribution : 2.1148 %
||T1||/||T2|| : 6.8034
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 | 13 | | 0.677851 |
| 7 3 | 1 1 | 16 | | 0.677851 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.029829 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.029829 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038659 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.030291 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038659 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.030291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8782 %
Double Excitation Contribution : 4.1218 %
||T1||/||T2|| : 4.8230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.971727 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.041740 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.051969 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.041061 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.043580 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.085706 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.085706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040604
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4280915238 11.6489629317
2 0.4721694508 12.8483843384
3 0.8083437523 21.9961524183
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.727112809172397
@@ 5 2 -108.683034882174510
@@ 5 3 -108.346860580664455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6180 %
Double Excitation Contribution (+/-): 0.1197 % / 0.2622 %
||T1||/||T2|| : 16.1493
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 | 13 | | 0.692969 |
| 7 3 | 1 1 | 16 | | 0.692969 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003074 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003074 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003795 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004438 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003795 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004438 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004183 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004135 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.002726 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003619 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003377 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004504 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006604 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003199 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005412 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011466 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003807 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009661 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003514 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003342 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005709 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003407 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.002516 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004183 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003619 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003199 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005412 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009661 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009495 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004135 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011466 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003807 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.002726 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003377 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003602 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004504 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006604 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.009960 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003876 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003342 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003514 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002525 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004366 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004302 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004366 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005709 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003407 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002516 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004302 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004102 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003947 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002771 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004232 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002822 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005492 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005492 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009045 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002787 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009045 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004706 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002524 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003300 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002989 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005213 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003203 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003214 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002755 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002946 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003940 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002512 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004465 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008296 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003345 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004478 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006216 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003048 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008296 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002755 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002524 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003173 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007806 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003840 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004102 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003947 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002771 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004232 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009045 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002822 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005492 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009045 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002787 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004706 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.002524 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003300 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002989 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005492 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005213 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003214 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008296 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002755 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004478 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006216 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003048 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.002946 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003940 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003345 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002512 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004465 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008296 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003203 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002755 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007806 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002524 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003173 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003840 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003619 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003619 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003876 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009495 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002525 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.009960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.002472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5987 %
Double Excitation Contribution (+/-): 0.1011 % / 0.3002 %
||T1||/||T2|| : 15.7534
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 | 13 | | 0.696144 |
| 7 3 | 1 1 | 16 | | -0.696144 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003002 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003002 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003626 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004602 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003626 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004602 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004250 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.011273 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003807 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.002996 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003890 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003513 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003698 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004777 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006526 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003608 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005604 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002587 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003813 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003595 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011694 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004422 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005341 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003771 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004250 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003890 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003608 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005604 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009013 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005261 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.011273 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.003813 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.002925 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003807 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.002996 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003513 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003698 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004777 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006526 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.002737 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011694 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003661 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004422 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002587 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003595 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.002925 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004319 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004087 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004319 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005341 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003771 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004087 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004175 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004021 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002862 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004290 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002957 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005357 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009105 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002871 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.004801 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004899 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002643 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003435 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003037 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005297 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003187 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003230 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002589 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003457 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002679 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004300 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.003795 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002698 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004727 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003689 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007999 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004012 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003168 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004406 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007102 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003475 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002552 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.002802 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002570 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003186 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003826 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003781 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004175 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004021 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.002862 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004290 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.004801 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002957 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005357 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009105 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002871 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004899 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002643 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003435 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003037 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004012 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005297 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002793 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003457 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003230 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.003795 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.007999 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002802 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003826 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004406 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007102 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003475 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002552 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.002679 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004300 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003168 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.002698 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004727 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.003187 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002589 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003689 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.002570 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003186 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003781 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004422 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004869 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002871 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.002738 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003849 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004535 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004422 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004869 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002871 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.002738 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009013 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003661 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.005261 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003849 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004535 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.002737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.002534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9685 %
Double Excitation Contribution (+/-): 0.3242 % / 0.7073 %
||T1||/||T2|| : 9.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.959400 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036717 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036717 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.024036 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.024036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020313
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4448732997 12.1056182818
2 0.9791887048 26.6450800597
3 1.0761565264 29.2837087100
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.710331033333190
@@ 6 2 -108.176015628217826
@@ 6 3 -108.079047806590580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2830 %
Double Excitation Contribution : 3.7170 %
||T1||/||T2|| : 5.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.971602 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.049430 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.105875 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.083339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0461 %
Double Excitation Contribution : 2.9539 %
||T1||/||T2|| : 5.7318
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 | 7 | | 0.981874 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.042482 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.037771 |
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.038406 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.048334 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.048341 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.045135 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.061523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6434 %
Double Excitation Contribution : 4.3566 %
||T1||/||T2|| : 4.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.969514 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | 0.050550 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.087955 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087847 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.047290 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.046659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041745
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3863824719 10.5140018962
2 0.9558618274 26.0103234357
3 1.0582978618 28.7977497268
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.768821861044074
@@ 6 2 -108.199342505641667
@@ 6 3 -108.096906471163095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0993 %
Double Excitation Contribution (+/-): 0.2615 % / 0.6392 %
||T1||/||T2|| : 10.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.984496 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028768 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.040180 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1732 %
Double Excitation Contribution (+/-): 0.2226 % / 0.6042 %
||T1||/||T2|| : 10.9520
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 | 7 | | 0.975063 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.023394 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024938 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.021801 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.020050 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8186 %
Double Excitation Contribution (+/-): 0.3319 % / 0.8495 %
||T1||/||T2|| : 9.1457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.959993 |
| 6 1 | 2 2 | 5 | | -0.209813 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.027967 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039821 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.031767 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.038701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021739
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4448732997 12.1056182818
2 0.9791887048 26.6450800597
3 1.0761565264 29.2837087100
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.710331033333190
@@ 7 2 -108.176015628217826
@@ 7 3 -108.079047806590580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2830 %
Double Excitation Contribution : 3.7170 %
||T1||/||T2|| : 5.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.971602 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.049430 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.083339 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.105875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196248
Printed all double excitations greater than 0.038559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0461 %
Double Excitation Contribution : 2.9539 %
||T1||/||T2|| : 5.7318
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 | 8 | | 0.981874 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.037771 |
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.038406 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.042482 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.048334 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.045135 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.048341 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.061523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6434 %
Double Excitation Contribution : 4.3566 %
||T1||/||T2|| : 4.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.969514 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087847 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.087955 |
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | 0.050550 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.047290 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.046659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041745
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3863824719 10.5140018962
2 0.9558618274 26.0103234357
3 1.0582978618 28.7977497268
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.768821861044074
@@ 7 2 -108.199342505641667
@@ 7 3 -108.096906471163095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0993 %
Double Excitation Contribution (+/-): 0.2615 % / 0.6392 %
||T1||/||T2|| : 10.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.984496 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028682 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.040180 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1732 %
Double Excitation Contribution (+/-): 0.2226 % / 0.6042 %
||T1||/||T2|| : 10.9520
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 | 8 | | 0.975063 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.023394 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021593 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.021801 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024938 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.020050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8186 %
Double Excitation Contribution (+/-): 0.3319 % / 0.8495 %
||T1||/||T2|| : 9.1457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.959993 |
| 7 1 | 2 2 | 5 | | -0.209813 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.031767 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.038701 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.027967 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021739
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5119945819 13.9320812817
2 0.5289125401 14.3924423419
3 1.3238715283 36.0243768000
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.643209751087610
@@ 8 2 -108.626291792900929
@@ 8 3 -107.831332804736164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5952 %
Double Excitation Contribution : 1.4048 %
||T1||/||T2|| : 8.3777
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 | 6 | | 0.695106 |
| 7 2 | 1 1 | 3 | | -0.695106 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005909 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005909 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007144 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009230 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007144 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009230 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009799 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005542 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010935 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014761 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007516 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019220 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009138 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011102 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007979 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.010144 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008972 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008973 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011101 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007979 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009798 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005541 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007515 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019223 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010936 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014759 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009139 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.010144 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008154 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008662 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008153 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008661 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008499 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008220 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005936 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008864 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018959 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005012 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011558 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018959 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010243 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005492 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006252 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011559 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006984 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007456 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005574 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.004919 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007980 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007980 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006984 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007456 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.017012 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017012 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005575 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007803 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.004919 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008500 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008219 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005936 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008863 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005013 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011559 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011558 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018959 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018959 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010242 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005493 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006252 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006985 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007456 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005574 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007456 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.004919 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007980 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007980 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006985 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017012 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005575 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.004919 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.017012 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007803 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011658 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007972 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016627 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005542 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006125 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009139 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007605 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013277 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010978 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007583 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005163 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009798 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.014287 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011271 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010867 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.004899 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015669 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006810 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009798 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011658 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005541 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009138 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010867 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006808 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.014288 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.004899 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011270 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007972 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006124 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007606 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013277 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007583 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005163 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016627 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015670 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.004741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2336 %
Double Excitation Contribution : 1.7664 %
||T1||/||T2|| : 7.4574
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 | 6 | | 0.695320 |
| 7 2 | 1 1 | 3 | | 0.695320 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036267 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.027362 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036268 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.027362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4411 %
Double Excitation Contribution : 4.5589 %
||T1||/||T2|| : 4.5755
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 | 7 | | 0.685625 |
| 7 2 | 2 1 | 4 | | 0.685928 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.052803 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.063545 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.063566 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052783 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.046866 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.054756 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.054737 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.046846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195388
Printed all double excitations greater than 0.042703
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4721705782 12.8484150155
2 0.5094118999 13.8618029305
3 1.3053137195 35.5193931350
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.683033754814673
@@ 8 2 -108.645792433048442
@@ 8 3 -107.849890613524806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5987 %
Double Excitation Contribution (+/-): 0.1011 % / 0.3002 %
||T1||/||T2|| : 15.7544
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 | 6 | | 0.696135 |
| 7 2 | 1 1 | 3 | | 0.696154 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003002 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003001 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003626 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004602 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003626 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004602 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003893 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005002 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006814 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005742 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008271 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003764 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003684 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.005342 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003662 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004334 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003763 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003684 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003893 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009012 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005744 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005261 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008271 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005001 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006813 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.002735 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.005343 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004088 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004319 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004087 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004319 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004175 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004021 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002861 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004290 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009105 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002956 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004800 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002871 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004894 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.002641 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003435 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003036 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005357 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005298 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003187 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003230 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002802 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003828 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004012 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003458 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.002678 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004299 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003796 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.002698 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004727 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003850 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003168 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004404 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.007101 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003474 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002552 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007999 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002588 |
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.002569 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003187 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003781 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003688 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004176 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004022 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002861 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004290 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002956 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005356 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004801 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002871 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009105 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004897 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.002642 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003435 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003036 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005298 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | -0.002794 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003458 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003230 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003796 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002588 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003688 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004011 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004406 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.007103 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003474 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002552 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.002678 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004299 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003168 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.002698 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004727 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007999 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003188 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002802 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003828 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003850 |
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.002570 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003187 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003781 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003607 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005602 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003804 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008172 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004248 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002870 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002738 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.002995 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004535 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003512 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003697 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004776 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006525 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005340 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003771 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004422 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004870 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007514 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004106 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005107 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006107 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003352 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004248 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004421 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004869 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003609 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005604 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002869 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002738 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004535 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009011 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005108 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005260 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003352 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007515 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004106 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003807 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.002996 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003512 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003698 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004776 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006525 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003771 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.002737 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008172 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003662 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006107 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.002534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4507 %
Double Excitation Contribution (+/-): 0.1261 % / 0.4233 %
||T1||/||T2|| : 13.4550
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 | 6 | | 0.698041 |
| 7 2 | 1 1 | 3 | | -0.698004 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017816 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9457 %
||T1||/||T2|| : 9.3385
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 | 7 | | 0.694202 |
| 7 2 | 2 1 | 4 | | 0.694177 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.021498 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.026852 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.026851 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.021499 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.022385 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.022389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021295
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1552043329931792
Iter. 1: Coupled cluster CCSD energy : -109.1569602623723654
Iter. 2: Coupled cluster CCSD energy : -109.1628297815061899
Iter. 3: Coupled cluster CCSD energy : -109.1630990649929913
Iter. 4: Coupled cluster CCSD energy : -109.1632834144715503
Iter. 5: Coupled cluster CCSD energy : -109.1633059549050841
Iter. 6: Coupled cluster CCSD energy : -109.1633070789524993
Iter. 7: Coupled cluster CCSD energy : -109.1633077297735497
Iter. 8: Coupled cluster CCSD energy : -109.1633077213486871
CCSD energy converged to within 0.10D-07 is -109.163307721349
Final 2-norm of the CC vector function: 2.29917258D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1552043330
Total CCSD energy: -109.1633077213
+--------------------------------------------+
! 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: 1001
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 0.9362225947 25.4759127310
2 0.9380407810 25.5253880968
3 0.9671527925 26.3175662262
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.227085126628992
@@ 1 2 -108.225266940335473
@@ 1 3 -108.196154928856487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1752 %
Double Excitation Contribution : 19.8248 %
||T1||/||T2|| : 2.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.240603 |
| 5 5 | 1 1 | 15 | | 0.824253 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.144897 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.144872 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.093335 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.093334 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.198268 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.198225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.179081
Printed all double excitations greater than 0.089050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7159 %
Double Excitation Contribution : 99.2841 %
||T1||/||T2|| : 0.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.073237 |
| 5 5 | 4 1 | 18 | | -0.041173 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.336114 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.336082 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586004 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.585959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.016922
Printed all double excitations greater than 0.199283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3824 %
Double Excitation Contribution : 45.6176 %
||T1||/||T2|| : 1.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.589341 |
| 2 2 | 1 1 | 11 | | 0.205954 |
| 3 3 | 1 1 | 13 | | 0.205955 |
| 5 5 | 1 1 | 15 | | -0.315631 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.200673 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.200666 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.384952 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.384948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.147489
Printed all double excitations greater than 0.135082
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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 0.8658942453 23.5621809951
2 0.9591160486 26.0988752999
3 1.0122984782 27.5460428267
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.297413476009922
@@ 1 2 -108.204191672766342
@@ 1 3 -108.151009243102024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9661 %
Double Excitation Contribution (+/-): 0.1335 % / 0.9005 %
||T1||/||T2|| : 9.7835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.464394 |
| 1 1 | 2 2 | 7 | | 0.313171 |
| 5 5 | 1 1 | 15 | | 0.808437 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029406 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029406 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031545 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.3126 % / 1.1148 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.802235 |
| 1 1 | 2 2 | 7 | | 0.420738 |
| 2 2 | 1 1 | 11 | | 0.219774 |
| 3 3 | 1 1 | 13 | | 0.219773 |
| 5 5 | 1 1 | 15 | | 0.242421 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024798 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024798 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042380 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2380 %
Double Excitation Contribution (+/-): 0.5254 % / 1.2366 %
||T1||/||T2|| : 7.4668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.336706 |
| 1 1 | 2 2 | 7 | | -0.375401 |
| 2 2 | 1 1 | 11 | | -0.521624 |
| 3 3 | 1 1 | 13 | | -0.521623 |
| 5 5 | 1 1 | 15 | | 0.420323 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.027425 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035635 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.027425 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035635 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.029313 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.026861 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.026860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026548
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.5650876958 15.3768184037
2 0.9849708372 26.8024198869
3 1.0391277486 28.2761044116
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.598220025514422
@@ 2 2 -108.178336884139952
@@ 2 3 -108.124179972705591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3342 %
Double Excitation Contribution : 9.6658 %
||T1||/||T2|| : 3.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.941349 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.209252 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.124172 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.084250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5081 %
Double Excitation Contribution : 11.4919 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.935154 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.069930 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182050 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.088935 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.073704 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.083347 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.136875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.188157
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1011 %
Double Excitation Contribution : 83.8989 %
||T1||/||T2|| : 0.4381
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 | 5 | | -0.230274 |
| 2 1 | 1 2 | 3 | | 0.277418 |
| 6 5 | 1 1 | 11 | | 0.171291 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.564240 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.184594 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.642158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.080252
Printed all double excitations greater than 0.183193
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4662355892 12.6869157496
2 0.9452437265 25.7213902128
3 0.9715146550 26.4362585416
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.697072132166525
@@ 2 2 -108.218063994885853
@@ 2 3 -108.191793066391455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5139 %
Double Excitation Contribution (+/-): 0.2162 % / 1.2699 %
||T1||/||T2|| : 8.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.981143 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036281 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.032388 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.064448 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.030340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4703 %
Double Excitation Contribution (+/-): 5.5632 % / 28.9665 %
||T1||/||T2|| : 1.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.797234 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.351357 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.224191 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.360214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.161827
Printed all double excitations greater than 0.117524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5692 %
Double Excitation Contribution (+/-): 2.9709 % / 10.4599 %
||T1||/||T2|| : 2.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.906474 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.174311 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.158398 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.240037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.186085
Printed all double excitations greater than 0.073296
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.5650876958 15.3768184037
2 0.9849708372 26.8024198869
3 1.0391277486 28.2761044116
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.598220025514422
@@ 3 2 -108.178336884139952
@@ 3 3 -108.124179972705591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3342 %
Double Excitation Contribution : 9.6658 %
||T1||/||T2|| : 3.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.941349 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.124172 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.209252 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.084250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190089
Printed all double excitations greater than 0.062180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5081 %
Double Excitation Contribution : 11.4919 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.935154 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.069930 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.088935 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.182050 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.083347 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.073704 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.136875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.188157
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1011 %
Double Excitation Contribution : 83.8989 %
||T1||/||T2|| : 0.4381
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 | 6 | | -0.230274 |
| 3 1 | 1 2 | 3 | | 0.277418 |
| 7 5 | 1 1 | 11 | | 0.171291 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.564240 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.642158 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.184594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.080252
Printed all double excitations greater than 0.183193
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4662355892 12.6869157496
2 0.9452437265 25.7213902128
3 0.9715146550 26.4362585416
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.697072132166525
@@ 3 2 -108.218063994885853
@@ 3 3 -108.191793066391455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5139 %
Double Excitation Contribution (+/-): 0.2162 % / 1.2699 %
||T1||/||T2|| : 8.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.981143 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.064448 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036281 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.032388 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.030340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4703 %
Double Excitation Contribution (+/-): 5.5632 % / 28.9665 %
||T1||/||T2|| : 1.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.797234 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.351357 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.224191 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.360214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.161827
Printed all double excitations greater than 0.117524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5692 %
Double Excitation Contribution (+/-): 2.9709 % / 10.4599 %
||T1||/||T2|| : 2.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.906474 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.174311 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.158398 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.240037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.186085
Printed all double excitations greater than 0.073296
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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 0.9380407485 25.5253872119
2 1.0608372530 28.8668500765
3 1.0678957539 29.0589216561
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.225266972853703
@@ 4 2 -108.102470468315744
@@ 4 3 -108.095411967428731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3739 %
Double Excitation Contribution : 99.6261 %
||T1||/||T2|| : 0.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.052925 |
| 8 5 | 1 1 | 7 | | 0.029751 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.485812 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.012229
Printed all double excitations greater than 0.199626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9864 %
Double Excitation Contribution : 11.0136 %
||T1||/||T2|| : 2.8425
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 | 5 | | 0.666618 |
| 3 2 | 1 1 | 3 | | 0.666618 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.101407 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.075892 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.128682 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.128682 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.101407 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.075892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.188665
Printed all double excitations greater than 0.066373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6144 %
Double Excitation Contribution : 7.3856 %
||T1||/||T2|| : 3.5412
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 | 5 | | -0.680297 |
| 3 2 | 1 1 | 3 | | 0.680297 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.080969 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.060290 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.080969 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.080969 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.080969 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.060290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.192473
Printed all double excitations greater than 0.054353
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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 0.9085402456 24.7226376930
2 1.0191269156 27.7318540592
3 1.0480894194 28.5199638785
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.254767475756054
@@ 4 2 -108.144180805745577
@@ 4 3 -108.115218301918333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 0.5835 % / 99.4151 %
||T1||/||T2|| : 0.0037
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 | 5 | | 0.002513 |
| 2 3 | 2 1 | 6 | | 0.000779 |
| 3 2 | 1 1 | 3 | | -0.002513 |
| 3 2 | 2 1 | 4 | | -0.000779 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.478583 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.848368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.000744
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5463 %
Double Excitation Contribution (+/-): 0.1143 % / 72.3394 %
||T1||/||T2|| : 0.6166
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 | 5 | | 0.370645 |
| 3 2 | 1 1 | 3 | | 0.370645 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.373789 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.437587 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.437587 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.373789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.104969
Printed all double excitations greater than 0.170239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0409 %
Double Excitation Contribution (+/-): 0.1363 % / 3.8228 %
||T1||/||T2|| : 4.9252
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 | 5 | | 0.692863 |
| 3 2 | 1 1 | 3 | | 0.692863 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.105668 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.051115 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.051115 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.105668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196001
Printed all double excitations greater than 0.039795
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.5207698431 14.1708682865
2 0.7318072341 19.9134878156
3 0.8597059700 23.3937894574
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.642537878212210
@@ 5 2 -108.431500487215914
@@ 5 3 -108.303601751342569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8816 %
Double Excitation Contribution : 3.1184 %
||T1||/||T2|| : 5.5738
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 | 13 | | -0.690195 |
| 7 3 | 1 1 | 16 | | 0.690195 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035464 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.036824 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.036824 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035464 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.066368 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.038965 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.066368 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.038965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9008 %
Double Excitation Contribution : 3.0992 %
||T1||/||T2|| : 5.5917
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 | 13 | | 0.672130 |
| 7 3 | 1 1 | 16 | | 0.672130 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061485 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.041017 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061485 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5474 %
Double Excitation Contribution : 5.4526 %
||T1||/||T2|| : 4.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.960256 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.053023 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070380 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.056582 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.085662 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.085662 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.048003 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.048003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046701
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 0.4187681517 11.3952610721
2 0.4665142266 12.6944978597
3 0.8049703460 21.9043573616
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.744539569600590
@@ 5 2 -108.696793494738301
@@ 5 3 -108.358337375384878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5132 %
Double Excitation Contribution (+/-): 0.1236 % / 0.3632 %
||T1||/||T2|| : 14.2977
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 | 13 | | 0.692320 |
| 7 3 | 1 1 | 16 | | 0.692320 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003426 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003426 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004059 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004611 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004059 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003306 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003306 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004611 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004005 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003244 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003668 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003288 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003758 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005328 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008115 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.002952 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005733 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010639 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008215 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003163 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006655 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004401 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004005 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003668 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.002952 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005733 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008215 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010073 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010639 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003244 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003288 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003758 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008115 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.009994 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003809 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003163 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004790 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004996 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004790 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006655 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004401 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004996 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004450 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004539 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003220 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004918 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003165 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002945 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007493 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003093 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007493 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010863 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003258 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010863 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005686 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003601 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002945 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003242 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004075 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003048 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004239 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.002940 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002849 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005181 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003137 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003263 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003095 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003672 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004571 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006253 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010433 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003704 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003260 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010625 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003640 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004495 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010433 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003095 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002982 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007869 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005205 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004450 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004539 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003220 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004918 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010863 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003165 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002945 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002945 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.002940 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007493 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003093 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010863 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003258 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005686 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003601 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003242 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004075 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007493 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004239 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003048 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002849 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005181 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003263 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010433 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003095 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003260 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010625 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003640 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004495 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003672 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004571 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003704 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006253 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010433 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003137 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003095 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007869 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002982 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005205 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003668 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003668 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003809 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010073 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.009994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.002791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4845 %
Double Excitation Contribution (+/-): 0.0886 % / 0.4268 %
||T1||/||T2|| : 13.8923
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 | 13 | | 0.695484 |
| 7 3 | 1 1 | 16 | | -0.695484 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003552 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003552 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004009 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004665 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.004009 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003119 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003119 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004665 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004330 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013089 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004291 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003565 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003866 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003514 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003523 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005149 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008055 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003048 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006529 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010571 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003089 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013069 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004747 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006192 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004330 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003866 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003048 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006529 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006363 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003772 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013089 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010571 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003424 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004291 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003565 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003514 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003523 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005149 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008055 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003332 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013069 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003000 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004747 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003089 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003424 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004610 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004809 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004610 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006192 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004809 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004628 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003292 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004893 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003203 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002998 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007472 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003119 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011091 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003321 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005037 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005660 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003807 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003558 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004187 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003059 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004242 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003148 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005078 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002954 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003180 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002945 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004051 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003216 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004794 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004622 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006409 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003686 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010217 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004927 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003406 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003677 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011249 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003736 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004616 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003315 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004105 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005117 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004581 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004628 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003292 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004893 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005037 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003203 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.002998 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003148 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007472 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003119 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011091 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003321 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005660 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003807 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003558 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004187 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004242 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003059 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004927 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005078 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004051 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003180 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004622 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010217 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003315 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004105 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003677 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.011249 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003736 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004616 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003216 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004794 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003406 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006409 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.002954 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002945 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003686 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005117 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004601 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006526 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003244 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004441 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003638 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003849 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006693 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003414 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004601 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006526 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003244 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004441 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006363 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003638 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003000 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003772 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003849 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006693 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003332 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.2332 % / 1.3617 %
||T1||/||T2|| : 7.8549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952611 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.037910 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.037910 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.040291 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.027211 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.040291 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.027211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025258
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.4418749536 12.0240291350
2 0.9661124532 26.2892571533
3 1.0607227681 28.8637347820
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.721432767754891
@@ 6 2 -108.197195268177509
@@ 6 3 -108.102584953285628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5675 %
Double Excitation Contribution : 5.4325 %
||T1||/||T2|| : 4.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.962937 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.047714 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.144770 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.091408 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1639 %
Double Excitation Contribution : 5.8361 %
||T1||/||T2|| : 4.0168
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 | 7 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.049413 |
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.050652 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.078160 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.055482 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051315 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.080489 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.070539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4133 %
Double Excitation Contribution : 24.5867 %
||T1||/||T2|| : 1.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.780705 |
| 6 1 | 1 1 | 1 | | 0.336971 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.327838 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.247932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.173682
Printed all double excitations greater than 0.099170
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.3840891983 10.4515987459
2 0.9445319742 25.7020224489
3 1.0277243784 27.9658029227
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.779218523045202
@@ 6 2 -108.218775747134771
@@ 6 3 -108.135583342944400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8780 %
Double Excitation Contribution (+/-): 0.2177 % / 0.9044 %
||T1||/||T2|| : 9.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.982913 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029929 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051413 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028369 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3751 %
Double Excitation Contribution (+/-): 0.2218 % / 1.4031 %
||T1||/||T2|| : 7.7809
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 | 7 | | 0.975561 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046945 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.028630 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.028484 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.026532 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.040330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6954 %
Double Excitation Contribution (+/-): 5.6101 % / 34.6945 %
||T1||/||T2|| : 1.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.690332 |
| 6 1 | 1 1 | 1 | | -0.302577 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.350060 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.225873 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.426735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.154526
Printed all double excitations greater than 0.126972
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.4418749536 12.0240291350
2 0.9661124532 26.2892571533
3 1.0607227681 28.8637347820
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.721432767754891
@@ 7 2 -108.197195268177509
@@ 7 3 -108.102584953285643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5675 %
Double Excitation Contribution : 5.4325 %
||T1||/||T2|| : 4.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.962937 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.047714 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.091408 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.144770 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1639 %
Double Excitation Contribution : 5.8361 %
||T1||/||T2|| : 4.0168
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 | 8 | | 0.964426 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.049413 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.050652 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.078160 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.055482 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051315 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.080489 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.070539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4133 %
Double Excitation Contribution : 24.5867 %
||T1||/||T2|| : 1.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.780705 |
| 7 1 | 1 1 | 1 | | 0.336971 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.327838 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.247932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.173682
Printed all double excitations greater than 0.099170
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.3840891983 10.4515987459
2 0.9445319742 25.7020224489
3 1.0277243784 27.9658029227
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.779218523045202
@@ 7 2 -108.218775747134785
@@ 7 3 -108.135583342944400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8780 %
Double Excitation Contribution (+/-): 0.2177 % / 0.9044 %
||T1||/||T2|| : 9.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.982913 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028369 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051413 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029929 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3751 %
Double Excitation Contribution (+/-): 0.2218 % / 1.4031 %
||T1||/||T2|| : 7.7809
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 | 8 | | 0.975561 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046945 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.028630 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.028484 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.026532 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.040330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6954 %
Double Excitation Contribution (+/-): 5.6101 % / 34.6945 %
||T1||/||T2|| : 1.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.690332 |
| 7 1 | 1 1 | 1 | | -0.302577 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.225873 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.350060 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.426735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.154526
Printed all double excitations greater than 0.126972
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 0.5081846690 13.8284082789
2 0.5207695587 14.1708605477
3 1.1430990047 31.1053062069
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.655123052308099
@@ 8 2 -108.642538162607948
@@ 8 3 -108.020208716650373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0590 %
Double Excitation Contribution : 1.9410 %
||T1||/||T2|| : 7.1076
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 | 6 | | 0.692986 |
| 7 2 | 1 1 | 3 | | -0.692987 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006527 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006527 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006003 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006003 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007695 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008991 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007695 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008991 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012625 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008939 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013742 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014218 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.008138 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020604 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013504 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014127 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007695 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012109 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008960 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008960 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014127 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007695 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012625 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008939 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.008138 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020604 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013742 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014218 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013504 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012109 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009207 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008898 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009207 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008898 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009073 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009458 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006696 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009466 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021592 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014911 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021592 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010959 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007738 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008316 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014911 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.006706 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005709 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005970 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005862 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008288 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009196 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006225 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009868 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009868 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008288 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009196 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021025 |
| 2 1 5 3 | 2 2 1 1 | 15 7 | 266 | 0.005628 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021025 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006225 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010855 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009073 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009458 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006696 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009466 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014911 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014911 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021592 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021592 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010959 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007738 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008316 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005709 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.006706 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005970 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005862 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008288 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009196 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006225 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009196 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009868 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009868 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008288 |
| 5 1 3 2 | 6 4 1 1 | 13 8 | 474 | -0.005628 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021025 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006225 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021025 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010855 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.013734 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009234 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.019740 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008939 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007071 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013504 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006963 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015860 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012383 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008941 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005727 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012625 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010286 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017691 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017721 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011305 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012625 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.013734 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008939 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013504 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011305 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010286 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017691 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009234 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007071 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006963 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015860 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008941 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005727 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.019740 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017721 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.005573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8815 %
Double Excitation Contribution : 3.1185 %
||T1||/||T2|| : 5.5737
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 | 6 | | 0.690197 |
| 7 2 | 1 1 | 3 | | 0.690194 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066377 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.038965 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066376 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.038964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
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 | 6 | | 0.007433 |
| 6 3 | 2 1 | 7 | | -0.009632 |
| 7 2 | 1 1 | 3 | | -0.007433 |
| 7 2 | 2 1 | 4 | | 0.009632 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681746 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.003442
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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 0.4665144786 12.6945047174
2 0.4996616293 13.5964845687
3 0.9635485314 26.2194892930
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.696793242724027
@@ 8 2 -108.663646092090090
@@ 8 3 -108.199759189942867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4846 %
Double Excitation Contribution (+/-): 0.0886 % / 0.4268 %
||T1||/||T2|| : 13.8928
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 | 6 | | 0.695481 |
| 7 2 | 1 1 | 3 | | 0.695481 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003552 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003552 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003120 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003120 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004009 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004666 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004009 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004666 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003865 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004502 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006386 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007119 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008251 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003685 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003517 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006731 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004320 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003000 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004320 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003685 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003517 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003865 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006366 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007119 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003772 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008251 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004502 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006386 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003330 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006731 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004810 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004610 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004809 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004610 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004581 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004627 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003291 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004893 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011092 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003203 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.002999 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003147 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003119 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005037 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003321 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005657 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003806 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003558 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007472 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004238 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003059 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005079 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002954 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003180 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003315 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004105 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004929 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004051 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003216 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004794 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004623 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006409 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003849 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003406 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003680 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011245 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003735 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004615 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010218 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002945 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005116 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003685 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004581 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004627 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003291 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004893 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003203 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003119 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007472 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005037 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003321 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011092 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005657 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003806 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.002999 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003558 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003059 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004238 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003146 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005079 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004051 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003180 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004623 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002945 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003685 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004928 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003680 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011245 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003735 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004615 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003216 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004793 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003406 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006409 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010218 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002954 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003315 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004105 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003849 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005116 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003048 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.006522 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004280 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009751 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004330 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003245 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004442 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003563 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006693 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003514 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003526 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005148 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008056 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006196 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004719 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004601 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006527 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007088 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006275 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.005970 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005269 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004330 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004601 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006527 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003048 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.006521 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003245 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004442 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006693 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006366 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003772 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005269 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007088 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006275 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004281 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003563 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003514 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003526 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005148 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008057 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004719 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003330 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009751 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003000 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.005970 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0964 %
Double Excitation Contribution (+/-): 0.1121 % / 0.7915 %
||T1||/||T2|| : 10.4720
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 | 6 | | 0.696395 |
| 7 2 | 1 1 | 3 | | -0.696395 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033727 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.019778 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033727 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.019778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5768 %
Double Excitation Contribution (+/-): 0.3991 % / 98.0241 %
||T1||/||T2|| : 0.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.081642 |
| 8 1 | 1 2 | 2 | | 0.095253 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.686294 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.686301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.025114
Printed all double excitations greater than 0.198417
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1633077213486871
Iter. 1: Coupled cluster CC3 energy : -109.1719300163736932
Iter. 2: Coupled cluster CC3 energy : -109.1716834714180919
Iter. 3: Coupled cluster CC3 energy : -109.1719190988894042
Iter. 4: Coupled cluster CC3 energy : -109.1719263133283704
Iter. 5: Coupled cluster CC3 energy : -109.1719270854294166
Iter. 6: Coupled cluster CC3 energy : -109.1719277874891105
Iter. 7: Coupled cluster CC3 energy : -109.1719280061753494
Iter. 8: Coupled cluster CC3 energy : -109.1719280658578981
Iter. 9: Coupled cluster CC3 energy : -109.1719280708805258
CC3 energy converged to within 0.10D-07 is -109.171928070881
Final 2-norm of the CC vector function: 1.10051673D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1633077213
Total CC3 energy: -109.1719280709
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.967153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8531938737 23.2165863032
2 0.8801028957 23.9488180396
3 0.9340711284 25.4173683554
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.318734197167061
@@ 1 2 -108.291825175164860
@@ 1 3 -108.237856942441354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5232 %
Double Excitation Contribution : 99.4768 %
||T1||/||T2|| : 0.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.063606 |
| 5 5 | 4 1 | 18 | | -0.033799 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.304613 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.304613 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603884 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.014466
Printed all double excitations greater than 0.199476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0796 %
Double Excitation Contribution : 90.9204 %
||T1||/||T2|| : 0.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.071490 |
| 5 5 | 1 1 | 15 | | 0.287014 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296189 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296189 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.570374 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.570375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.060265
Printed all double excitations greater than 0.190704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7848 %
Double Excitation Contribution : 49.2152 %
||T1||/||T2|| : 1.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.260608 |
| 2 2 | 1 1 | 11 | | -0.194773 |
| 3 3 | 1 1 | 13 | | -0.194773 |
| 5 5 | 1 1 | 15 | | 0.599321 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.244083 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.244083 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.496475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.142527
Printed all double excitations greater than 0.140307
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= 0.934071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854067 23.240355
2 0.880878 23.969898
3 0.934516 25.429481
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= 0.934516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854056 23.240050
2 0.880868 23.969639
3 0.934512 25.429370
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.237415894030818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5247 %
Double Excitation Contribution : 99.4753 %
||T1||/||T2|| : 0.0726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.063671 |
| 5 5 | 4 1 | 18 | | -0.033895 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.305229 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.305229 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603546 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.014488
Printed all double excitations greater than 0.199475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3057 %
Double Excitation Contribution : 90.6943 %
||T1||/||T2|| : 0.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.071805 |
| 5 5 | 1 1 | 15 | | 0.290705 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296515 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296515 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.569191 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.569191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.061010
Printed all double excitations greater than 0.190467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9529 %
Double Excitation Contribution : 48.0471 %
||T1||/||T2|| : 1.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.264984 |
| 2 2 | 1 1 | 11 | | -0.196328 |
| 3 3 | 1 1 | 13 | | -0.196328 |
| 5 5 | 1 1 | 15 | | 0.606084 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.240382 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.240382 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.488477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.144157
Printed all double excitations greater than 0.138632
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= 0.880868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855431 23.277449
2 0.882086 24.002774
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= 0.882086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855401 23.276644
2 0.882061 24.002111
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.289866678976438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5273 %
Double Excitation Contribution : 99.4727 %
||T1||/||T2|| : 0.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.063786 |
| 5 5 | 4 1 | 18 | | -0.034045 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.306176 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.306176 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603029 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.014524
Printed all double excitations greater than 0.199472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6743 %
Double Excitation Contribution : 90.3257 %
||T1||/||T2|| : 0.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.072165 |
| 5 5 | 1 1 | 15 | | 0.296650 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296967 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296967 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.567287 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.567287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.062207
Printed all double excitations greater than 0.190080
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856067 23.294777
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856051 23.294343
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.315876683213887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5287 %
Double Excitation Contribution : 99.4713 %
||T1||/||T2|| : 0.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.063858 |
| 5 5 | 4 1 | 18 | | -0.034111 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.306592 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.306592 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.602798 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.602798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.014543
Printed all double excitations greater than 0.199471
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 1.012298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8641458682 23.5146052323
2 0.9590329225 26.0966133247
3 1.0096042183 27.4727282846
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.307782202708026
@@ 1 2 -108.212895148358783
@@ 1 3 -108.162323852565123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.1486 % / 1.1039 %
||T1||/||T2|| : 8.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.466654 |
| 1 1 | 2 2 | 7 | | 0.313990 |
| 5 5 | 1 1 | 15 | | 0.805235 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034105 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034105 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037465 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2809 %
Double Excitation Contribution (+/-): 0.3856 % / 1.3335 %
||T1||/||T2|| : 7.5612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.795521 |
| 1 1 | 2 2 | 7 | | 0.427631 |
| 2 2 | 1 1 | 11 | | 0.224724 |
| 3 3 | 1 1 | 13 | | 0.224724 |
| 5 5 | 1 1 | 15 | | 0.236035 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027913 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027913 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047287 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4316 %
Double Excitation Contribution (+/-): 0.8978 % / 1.6706 %
||T1||/||T2|| : 6.1592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.339780 |
| 1 1 | 2 2 | 7 | | -0.347702 |
| 2 2 | 1 1 | 11 | | -0.526535 |
| 3 3 | 1 1 | 13 | | -0.526535 |
| 5 5 | 1 1 | 15 | | 0.420430 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.034234 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.045493 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.034234 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.045493 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.054655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032052
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= 1.009604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864146 23.514602
2 0.959028 26.096489
3 1.009598 27.472547
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.162330525323412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7475 %
Double Excitation Contribution (+/-): 0.1486 % / 1.1039 %
||T1||/||T2|| : 8.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.466641 |
| 1 1 | 2 2 | 7 | | 0.313987 |
| 5 5 | 1 1 | 15 | | 0.805245 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034106 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034106 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037465 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2808 %
Double Excitation Contribution (+/-): 0.3855 % / 1.3336 %
||T1||/||T2|| : 7.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.795555 |
| 1 1 | 2 2 | 7 | | 0.427600 |
| 2 2 | 1 1 | 11 | | 0.224681 |
| 3 3 | 1 1 | 13 | | 0.224681 |
| 5 5 | 1 1 | 15 | | 0.236059 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027913 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027913 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047290 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4318 %
Double Excitation Contribution (+/-): 0.8978 % / 1.6704 %
||T1||/||T2|| : 6.1593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.339728 |
| 1 1 | 2 2 | 7 | | -0.347748 |
| 2 2 | 1 1 | 11 | | -0.526556 |
| 3 3 | 1 1 | 13 | | -0.526556 |
| 5 5 | 1 1 | 15 | | 0.420382 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.034233 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.045490 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.034233 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.045490 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.054656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197415
Printed all double excitations greater than 0.032051
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= 0.959028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864185 23.515669
2 0.959035 26.096656
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.212893564813939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.1483 % / 1.1016 %
||T1||/||T2|| : 8.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.466592 |
| 1 1 | 2 2 | 7 | | 0.313909 |
| 5 5 | 1 1 | 15 | | 0.805324 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034036 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034036 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037414 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2865 %
Double Excitation Contribution (+/-): 0.3842 % / 1.3292 %
||T1||/||T2|| : 7.5737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.795650 |
| 1 1 | 2 2 | 7 | | 0.427515 |
| 2 2 | 1 1 | 11 | | 0.224626 |
| 3 3 | 1 1 | 13 | | 0.224626 |
| 5 5 | 1 1 | 15 | | 0.236138 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027851 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027851 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047190 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026180
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864272 23.518031
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.307656301048667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7583 %
Double Excitation Contribution (+/-): 0.1478 % / 1.0939 %
||T1||/||T2|| : 8.9182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.466531 |
| 1 1 | 2 2 | 7 | | 0.313883 |
| 5 5 | 1 1 | 15 | | 0.805432 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033853 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033853 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037183 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.039128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5614733207 15.2784662522
2 0.9372360117 25.5034892086
3 0.9881495976 26.8889183579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.610454750218736
@@ 2 2 -108.234692059223789
@@ 2 3 -108.183778473254932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8320 %
Double Excitation Contribution : 13.1680 %
||T1||/||T2|| : 2.5679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.922488 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.252236 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.151210 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186367
Printed all double excitations greater than 0.072576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9302 %
Double Excitation Contribution : 86.0698 %
||T1||/||T2|| : 0.4023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.295239 |
| 6 5 | 1 1 | 11 | | 0.219641 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.575654 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.651246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.074646
Printed all double excitations greater than 0.185548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7235 %
Double Excitation Contribution : 18.2765 %
||T1||/||T2|| : 2.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.897531 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089688 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.097649 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.263642 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.217132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.180802
Printed all double excitations greater than 0.085502
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561553 15.280641
2 0.938649 25.541926
3 0.988417 26.896194
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561553 15.280633
2 0.938642 25.541739
3 0.988416 26.896171
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.183511952405667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9078 %
Double Excitation Contribution : 13.0922 %
||T1||/||T2|| : 2.5765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.922903 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.251369 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.150648 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186449
Printed all double excitations greater than 0.072366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3500 %
Double Excitation Contribution : 85.6500 %
||T1||/||T2|| : 0.4093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.303137 |
| 6 5 | 1 1 | 11 | | 0.218351 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574967 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.648619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.075763
Printed all double excitations greater than 0.185095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1071 %
Double Excitation Contribution : 17.8929 %
||T1||/||T2|| : 2.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.899548 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089717 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.097596 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.255502 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.219949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181226
Printed all double excitations greater than 0.084600
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= 0.938642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561630 15.282734
2 0.939967 25.577796
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= 0.939967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561629 15.282697
2 0.939935 25.576930
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.231993175005613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9770 %
Double Excitation Contribution : 13.0230 %
||T1||/||T2|| : 2.5843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.923283 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.250577 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.150122 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.186523
Printed all double excitations greater than 0.072175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7775 %
Double Excitation Contribution : 85.2225 %
||T1||/||T2|| : 0.4164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.310919 |
| 6 5 | 1 1 | 11 | | 0.217107 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574105 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.646042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.076883
Printed all double excitations greater than 0.184632
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562181 15.297733
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562181 15.297717
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.609747290713202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4270 %
Double Excitation Contribution : 12.5730 %
||T1||/||T2|| : 2.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.925745 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.245342 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.146741 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.102629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.187005
Printed all double excitations greater than 0.070917
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.971515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4658813006 12.6772750655
2 0.8645093154 23.5244951332
3 0.9341028827 25.4182324326
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.706046770329635
@@ 2 2 -108.307418755525873
@@ 2 3 -108.237825188188992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1143 %
Double Excitation Contribution (+/-): 0.2656 % / 1.6200 %
||T1||/||T2|| : 7.2133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.978940 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041161 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038244 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077812 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0776 %
Double Excitation Contribution (+/-): 20.1704 % / 73.7520 %
||T1||/||T2|| : 0.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.231412 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564883 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.434479 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.591979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.049306
Printed all double excitations greater than 0.193827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3374 %
Double Excitation Contribution (+/-): 34.8678 % / 61.7948 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.061412 |
| 6 5 | 1 1 | 11 | | 0.164511 |
| 6 5 | 2 1 | 12 | | 0.043125 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.572227 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.553010 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.519695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.036537
Printed all double excitations greater than 0.196634
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= 0.934103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465903 12.677871
2 0.865520 23.551990
3 0.935306 25.450979
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= 0.935306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465905 12.677907
2 0.865490 23.551168
3 0.935268 25.449943
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.236659834660315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1201 %
Double Excitation Contribution (+/-): 0.2649 % / 1.6150 %
||T1||/||T2|| : 7.2246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.978973 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041085 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038165 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077629 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1991 %
Double Excitation Contribution (+/-): 20.0667 % / 73.7342 %
||T1||/||T2|| : 0.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.233970 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564449 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.433326 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.049796
Printed all double excitations greater than 0.193702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3755 %
Double Excitation Contribution (+/-): 34.8639 % / 61.7605 %
||T1||/||T2|| : 0.1869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.065198 |
| 6 5 | 1 1 | 11 | | 0.164066 |
| 6 5 | 2 1 | 12 | | 0.043537 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.572143 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.553384 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.518861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.036745
Printed all double excitations greater than 0.196596
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= 0.865490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465944 12.678992
2 0.867308 23.600648
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= 0.867308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465947 12.679051
2 0.867264 23.599461
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.304663810828544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1302 %
Double Excitation Contribution (+/-): 0.2638 % / 1.6060 %
||T1||/||T2|| : 7.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979031 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.040959 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038039 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077313 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4240 %
Double Excitation Contribution (+/-): 19.8876 % / 73.6884 %
||T1||/||T2|| : 0.2620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.238656 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.563739 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.431324 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.050691
Printed all double excitations greater than 0.193469
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466193 12.685744
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466193 12.685750
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 -108.705735327354830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1807 %
Double Excitation Contribution (+/-): 0.2575 % / 1.5618 %
||T1||/||T2|| : 7.3461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979320 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.040272 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.037333 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.075714 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.036651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.039128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5614733207 15.2784662522
2 0.9372360117 25.5034892086
3 0.9881495976 26.8889183579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.610454750218736
@@ 3 2 -108.234692059223789
@@ 3 3 -108.183778473254947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8320 %
Double Excitation Contribution : 13.1680 %
||T1||/||T2|| : 2.5679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.922488 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.151210 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.252236 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186367
Printed all double excitations greater than 0.072576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9302 %
Double Excitation Contribution : 86.0698 %
||T1||/||T2|| : 0.4023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.295239 |
| 7 5 | 1 1 | 11 | | 0.219641 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.575654 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.651246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.074646
Printed all double excitations greater than 0.185548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7235 %
Double Excitation Contribution : 18.2765 %
||T1||/||T2|| : 2.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.897531 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.097649 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089688 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.217132 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.263642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.180802
Printed all double excitations greater than 0.085502
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561553 15.280641
2 0.938649 25.541926
3 0.988417 26.896194
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561553 15.280633
2 0.938642 25.541739
3 0.988416 26.896171
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.183511952405667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9078 %
Double Excitation Contribution : 13.0922 %
||T1||/||T2|| : 2.5765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.922903 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.150648 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.251369 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186449
Printed all double excitations greater than 0.072366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3500 %
Double Excitation Contribution : 85.6500 %
||T1||/||T2|| : 0.4093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.303137 |
| 7 5 | 1 1 | 11 | | 0.218351 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574967 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.648619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.075763
Printed all double excitations greater than 0.185095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1071 %
Double Excitation Contribution : 17.8929 %
||T1||/||T2|| : 2.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.899548 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.097596 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089717 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.219949 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.255502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.181226
Printed all double excitations greater than 0.084600
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= 0.938642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561630 15.282734
2 0.939967 25.577796
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= 0.939967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561629 15.282697
2 0.939935 25.576930
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.231993175005613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9770 %
Double Excitation Contribution : 13.0230 %
||T1||/||T2|| : 2.5843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.923283 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.150122 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.250577 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.186523
Printed all double excitations greater than 0.072175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7775 %
Double Excitation Contribution : 85.2225 %
||T1||/||T2|| : 0.4164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.310919 |
| 7 5 | 1 1 | 11 | | 0.217107 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574105 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.646042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.076883
Printed all double excitations greater than 0.184632
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562181 15.297733
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562181 15.297717
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.609747290713202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4270 %
Double Excitation Contribution : 12.5730 %
||T1||/||T2|| : 2.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.925745 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.146741 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.245342 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.102629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.187005
Printed all double excitations greater than 0.070917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.971515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4658813006 12.6772750655
2 0.8645093154 23.5244951332
3 0.9341028827 25.4182324326
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.706046770329635
@@ 3 2 -108.307418755525873
@@ 3 3 -108.237825188188978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1143 %
Double Excitation Contribution (+/-): 0.2656 % / 1.6200 %
||T1||/||T2|| : 7.2133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.978940 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077812 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.041161 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038244 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0776 %
Double Excitation Contribution (+/-): 20.1704 % / 73.7520 %
||T1||/||T2|| : 0.2544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.231412 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.564883 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.434479 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.591979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.049306
Printed all double excitations greater than 0.193827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3374 %
Double Excitation Contribution (+/-): 34.8678 % / 61.7948 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.061412 |
| 7 5 | 1 1 | 11 | | 0.164511 |
| 7 5 | 2 1 | 12 | | 0.043125 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553010 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.572227 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.519695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.036537
Printed all double excitations greater than 0.196634
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= 0.934103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465903 12.677871
2 0.865520 23.551990
3 0.935306 25.450979
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= 0.935306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465905 12.677907
2 0.865490 23.551168
3 0.935268 25.449943
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.236659834660315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1201 %
Double Excitation Contribution (+/-): 0.2649 % / 1.6150 %
||T1||/||T2|| : 7.2246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.978973 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077629 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.041085 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038165 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1991 %
Double Excitation Contribution (+/-): 20.0667 % / 73.7342 %
||T1||/||T2|| : 0.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.233970 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.564449 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.433326 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.592324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.049796
Printed all double excitations greater than 0.193702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3755 %
Double Excitation Contribution (+/-): 34.8639 % / 61.7605 %
||T1||/||T2|| : 0.1869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.065198 |
| 7 5 | 1 1 | 11 | | 0.164066 |
| 7 5 | 2 1 | 12 | | 0.043537 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553384 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.572143 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.518861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.036745
Printed all double excitations greater than 0.196596
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= 0.865490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465944 12.678992
2 0.867308 23.600648
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= 0.867308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465947 12.679051
2 0.867264 23.599461
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.304663810828544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1302 %
Double Excitation Contribution (+/-): 0.2638 % / 1.6060 %
||T1||/||T2|| : 7.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979031 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077313 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.040959 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038039 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4240 %
Double Excitation Contribution (+/-): 19.8876 % / 73.6884 %
||T1||/||T2|| : 0.2620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.238656 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.563739 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.431324 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.592796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.050691
Printed all double excitations greater than 0.193469
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466193 12.685744
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466193 12.685750
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 -108.705735327354830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1807 %
Double Excitation Contribution (+/-): 0.2575 % / 1.5618 %
||T1||/||T2|| : 7.3461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979320 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.075714 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.040272 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.037333 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.036651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026976
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 1.067896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8504094071 23.1408171137
2 1.0501333356 28.5755816664
3 1.0593517024 28.8264261867
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.321518663732178
@@ 4 2 -108.121794735291189
@@ 4 3 -108.112576368509806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2701 %
Double Excitation Contribution : 99.7299 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.045765 |
| 8 5 | 1 1 | 7 | | 0.024182 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437021 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010395
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8139 %
Double Excitation Contribution : 27.1861 %
||T1||/||T2|| : 1.6366
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 | 5 | | 0.602501 |
| 3 2 | 1 1 | 3 | | 0.602501 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.130919 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.220128 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.208143 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.208143 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.220128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.170662
Printed all double excitations greater than 0.104281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0723 %
Double Excitation Contribution : 15.9277 %
||T1||/||T2|| : 2.2975
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 | 5 | | -0.647956 |
| 3 2 | 1 1 | 3 | | 0.647956 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.158393 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.158393 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.158393 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.158393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.183382
Printed all double excitations greater than 0.079819
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= 1.059352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850653 23.147459
2 1.050182 28.576919
3 1.059388 28.827421
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.112539818446379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2704 %
Double Excitation Contribution : 99.7296 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.045782 |
| 8 5 | 1 1 | 7 | | 0.024199 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437272 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010399
Printed all double excitations greater than 0.199729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9235 %
Double Excitation Contribution : 27.0765 %
||T1||/||T2|| : 1.6411
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 | 5 | | 0.602958 |
| 3 2 | 1 1 | 3 | | 0.602958 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.130095 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.219491 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.207841 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.207841 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.219491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.170790
Printed all double excitations greater than 0.104070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1165 %
Double Excitation Contribution : 15.8835 %
||T1||/||T2|| : 2.3013
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 | 5 | | -0.648128 |
| 3 2 | 1 1 | 3 | | 0.648128 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.158075 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.158075 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.158075 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.158075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.183430
Printed all double excitations greater than 0.079708
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= 1.050182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850914 23.154544
2 1.050236 28.578386
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.121691673113816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2706 %
Double Excitation Contribution : 99.7294 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.045796 |
| 8 5 | 1 1 | 7 | | 0.024220 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437558 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010404
Printed all double excitations greater than 0.199729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.0686 %
Double Excitation Contribution : 26.9314 %
||T1||/||T2|| : 1.6472
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 | 5 | | 0.603563 |
| 3 2 | 1 1 | 3 | | 0.603563 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.129006 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.218362 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.207740 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.207740 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.218362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.170960
Printed all double excitations greater than 0.103791
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856176 23.297740
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856046 23.294204
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856049 23.294291
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.315878602444670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2757 %
Double Excitation Contribution : 99.7243 %
||T1||/||T2|| : 0.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.046110 |
| 8 5 | 1 1 | 7 | | 0.024637 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.442951 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.870746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.010502
Printed all double excitations greater than 0.199724
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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= 1.048089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8186894493 22.2776731528
2 0.9471556355 25.7734159030
3 0.9945239957 27.0623745540
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.353238621609492
@@ 4 2 -108.224772435427226
@@ 4 3 -108.177404075144779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0025 %
Double Excitation Contribution (+/-): 0.5789 % / 99.4186 %
||T1||/||T2|| : 0.0050
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 | 5 | | 0.003393 |
| 3 2 | 1 1 | 3 | | -0.003393 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.430397 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.873039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000992
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5709 %
Double Excitation Contribution (+/-): 0.0824 % / 97.3467 %
||T1||/||T2|| : 0.1624
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 | 5 | | 0.112297 |
| 3 2 | 1 1 | 3 | | 0.112297 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448968 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.501100 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.501100 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.032068
Printed all double excitations greater than 0.197412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4302 %
Double Excitation Contribution (+/-): 0.3082 % / 91.2615 %
||T1||/||T2|| : 0.3034
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 | 5 | | -0.203691 |
| 3 2 | 1 1 | 3 | | 0.203691 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.216400 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.420948 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.471474 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.471474 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.420948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.058070
Printed all double excitations greater than 0.191384
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.994524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.820237 22.319792
2 0.948292 25.804347
3 0.996008 27.102765
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.820195 22.318646
2 0.948262 25.803521
3 0.995971 27.101757
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.175956811059748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0024 %
Double Excitation Contribution (+/-): 0.5796 % / 99.4180 %
||T1||/||T2|| : 0.0049
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 | 5 | | 0.003320 |
| 3 2 | 1 1 | 3 | | -0.003320 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.431995 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.872257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000972
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6356 %
Double Excitation Contribution (+/-): 0.0824 % / 97.2820 %
||T1||/||T2|| : 0.1645
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 | 5 | | 0.113728 |
| 3 2 | 1 1 | 3 | | 0.113728 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448806 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.500853 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.500853 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.032469
Printed all double excitations greater than 0.197347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8474 %
Double Excitation Contribution (+/-): 0.3055 % / 90.8470 %
||T1||/||T2|| : 0.3115
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 | 5 | | -0.208714 |
| 3 2 | 1 1 | 3 | | 0.208714 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.211357 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.419240 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.472007 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.472007 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.419240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.059489
Printed all double excitations greater than 0.190948
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821527 22.354899
2 0.949246 25.830310
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821500 22.354163
2 0.949227 25.829777
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.222701214393638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0023 %
Double Excitation Contribution (+/-): 0.5799 % / 99.4178 %
||T1||/||T2|| : 0.0048
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 | 5 | | 0.003246 |
| 3 2 | 1 1 | 3 | | -0.003246 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.433332 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.871602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000952
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6949 %
Double Excitation Contribution (+/-): 0.0825 % / 97.2227 %
||T1||/||T2|| : 0.1664
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 | 5 | | 0.115019 |
| 3 2 | 1 1 | 3 | | 0.115019 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448600 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.500682 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.500682 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.032832
Printed all double excitations greater than 0.197287
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824861 22.445613
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824776 22.443302
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.347151869501474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.5812 % / 99.4167 %
||T1||/||T2|| : 0.0046
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 | 5 | | 0.003100 |
| 3 2 | 1 1 | 3 | | -0.003100 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.436564 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.870006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000913
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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= 0.859706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5151372905 14.0175987316
2 0.7142311925 19.4352193941
3 0.8576295488 23.3372871617
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.656790780419414
@@ 5 2 -108.457696878370399
@@ 5 3 -108.314298522101197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4239 %
Double Excitation Contribution : 3.5761 %
||T1||/||T2|| : 5.1926
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 | 13 | | -0.688844 |
| 7 3 | 1 1 | 16 | | 0.688844 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078836 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041519 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078836 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4031 %
Double Excitation Contribution : 3.5969 %
||T1||/||T2|| : 5.1770
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 | 13 | | 0.673178 |
| 7 3 | 1 1 | 16 | | 0.673178 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.073365 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043868 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073365 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2454 %
Double Excitation Contribution : 6.7546 %
||T1||/||T2|| : 3.7155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.954381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.057160 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076125 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.060867 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098293 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098293 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.054211 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.054211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193127
Printed all double excitations greater than 0.051979
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= 0.857630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515145 14.017802
2 0.714246 19.435611
3 0.857629 23.337277
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 -108.314298901286762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4239 %
Double Excitation Contribution : 3.5761 %
||T1||/||T2|| : 5.1926
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 | 13 | | -0.688844 |
| 7 3 | 1 1 | 16 | | 0.688844 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078836 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041519 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078836 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4031 %
Double Excitation Contribution : 3.5969 %
||T1||/||T2|| : 5.1770
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 | 13 | | 0.673178 |
| 7 3 | 1 1 | 16 | | 0.673178 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.073366 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043868 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073366 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2455 %
Double Excitation Contribution : 6.7545 %
||T1||/||T2|| : 3.7155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.954381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.057160 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076125 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.060866 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098294 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098294 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.054211 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.054211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193127
Printed all double excitations greater than 0.051979
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= 0.714246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515652 14.031605
2 0.715230 19.462393
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= 0.715230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515649 14.031519
2 0.715224 19.462228
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.456704339534795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4522 %
Double Excitation Contribution : 3.5478 %
||T1||/||T2|| : 5.2141
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 | 13 | | -0.688934 |
| 7 3 | 1 1 | 16 | | 0.688934 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078074 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041411 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078074 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4296 %
Double Excitation Contribution : 3.5704 %
||T1||/||T2|| : 5.1969
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 | 13 | | 0.673148 |
| 7 3 | 1 1 | 16 | | 0.673148 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.072640 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043771 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072640 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037791
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516273 14.048510
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516271 14.048462
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.655656580560233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4857 %
Double Excitation Contribution : 3.5143 %
||T1||/||T2|| : 5.2398
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 | 13 | | -0.689042 |
| 7 3 | 1 1 | 16 | | 0.689042 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.077169 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041283 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077169 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037493
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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= 0.804970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177474421 11.3674861500
2 0.4641205717 12.6293631971
3 0.8016974931 21.8152985037
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.754180628768808
@@ 5 2 -108.707807499151912
@@ 5 3 -108.370230577824785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1282 % / 0.3927 %
||T1||/||T2|| : 13.8204
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 | 13 | | 0.692715 |
| 7 3 | 1 1 | 16 | | 0.692715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003411 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003411 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003260 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003260 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004275 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003128 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003446 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003773 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003392 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003845 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008332 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003693 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006597 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011747 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009296 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003109 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006829 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004409 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004275 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003773 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003693 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006597 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009296 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009829 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011747 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003128 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003446 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003392 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003845 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005447 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008332 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010280 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003866 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003109 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004714 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004950 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004714 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006829 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004409 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004950 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004646 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003502 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004978 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003361 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002999 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007676 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007676 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011164 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003308 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011164 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006160 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003812 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002999 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003298 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004089 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003141 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004565 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003071 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005142 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003160 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003892 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004907 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006549 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010648 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003747 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003815 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011546 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003763 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004742 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010648 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002986 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007943 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005275 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004581 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004646 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003502 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004978 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011164 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003361 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002999 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002999 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003071 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007676 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011164 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003308 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003812 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003298 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004089 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007676 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004565 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003141 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005142 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010648 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003815 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011546 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003763 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004742 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003892 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004907 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003747 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006549 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010648 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003160 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007943 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002986 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005275 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003773 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003773 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003866 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009829 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.002887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4542 %
Double Excitation Contribution (+/-): 0.0958 % / 0.4499 %
||T1||/||T2|| : 13.4993
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 | 13 | | 0.695718 |
| 7 3 | 1 1 | 16 | | -0.695718 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003487 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003487 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003968 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004628 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003968 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003105 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003105 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004628 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004542 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012709 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004784 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003792 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003947 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005270 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008222 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003835 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007440 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003018 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013295 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004767 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006360 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004542 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003947 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003835 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007440 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007383 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004145 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012709 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003339 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004784 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003792 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003602 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005270 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008222 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003467 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013295 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002992 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004767 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003018 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003339 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004523 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004732 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004523 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006360 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004732 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004699 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004726 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003553 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004930 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003381 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003032 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007616 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003118 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011378 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003361 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005187 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005936 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003993 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003602 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004194 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003143 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004505 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003259 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005024 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003189 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004103 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003362 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005131 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004666 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006699 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003710 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010432 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005006 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003426 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004224 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012132 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003856 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004837 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003258 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004092 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005191 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004699 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004726 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003553 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004930 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005187 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003381 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003032 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003259 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007616 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003118 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011378 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003361 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005936 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003993 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003602 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004194 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004505 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003143 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005006 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005024 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004103 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003189 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004666 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010432 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003258 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004092 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004224 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012132 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003856 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004837 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003362 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005131 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003426 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006699 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003710 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005191 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004677 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006744 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003257 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004616 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003820 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003906 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006876 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003541 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004677 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006744 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003257 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004616 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007383 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003820 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002992 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004145 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003906 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006876 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003467 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5562 %
Double Excitation Contribution (+/-): 0.2869 % / 2.1569 %
||T1||/||T2|| : 6.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.948585 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043256 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043256 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.065897 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031265
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= 0.801697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417751 11.367589
2 0.464127 12.629528
3 0.801694 21.815206
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.370233986312044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1282 % / 0.3927 %
||T1||/||T2|| : 13.8204
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 | 13 | | 0.692715 |
| 7 3 | 1 1 | 16 | | 0.692715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003411 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003411 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003260 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003260 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004275 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003128 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003446 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003773 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003392 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003845 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008332 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003693 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006597 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011747 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009296 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003109 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006829 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004409 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004275 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003773 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003693 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006597 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009296 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009829 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011747 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003128 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003446 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003392 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003845 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005447 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008332 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010280 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003866 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003109 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004714 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004950 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004714 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006829 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004409 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004950 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004646 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003502 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004978 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003361 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002999 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007676 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007676 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011164 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003308 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011164 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006160 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003812 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002999 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003298 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004089 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003141 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004565 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003071 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005142 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003160 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003892 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004907 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006549 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010648 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003748 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003815 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011546 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003763 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004742 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010648 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002986 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007943 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005275 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004581 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004646 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003502 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004978 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011164 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003361 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002999 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002999 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003071 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007676 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011164 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003308 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003812 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003298 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004089 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007676 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004565 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003141 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005142 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010648 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003815 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011546 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003763 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004742 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003892 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004907 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003748 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006549 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010648 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003160 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007943 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002986 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005275 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003773 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003773 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003866 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009829 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.002887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4542 %
Double Excitation Contribution (+/-): 0.0958 % / 0.4499 %
||T1||/||T2|| : 13.4993
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 | 13 | | 0.695718 |
| 7 3 | 1 1 | 16 | | -0.695718 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003487 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003487 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003968 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004628 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003968 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003105 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003105 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004628 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004542 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012709 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004784 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003792 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003947 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005270 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008222 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003835 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007440 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003018 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013295 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004767 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006360 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004542 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003947 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003835 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007440 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007383 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004145 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012709 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003339 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004784 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003792 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003602 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005270 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008222 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003467 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013295 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002992 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004767 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003018 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003339 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004523 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004732 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004523 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006360 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004732 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004699 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004726 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003553 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004930 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003381 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003032 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007616 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003118 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011378 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003361 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005187 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005936 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003993 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003602 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004194 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003143 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004505 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003259 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005024 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003189 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004103 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003362 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005131 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004666 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006699 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003710 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010432 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005006 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003426 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004224 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012132 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003856 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004837 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003258 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004092 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005191 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004699 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004726 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003553 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004930 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005187 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003381 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003032 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003259 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007616 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003118 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011378 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003361 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005936 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003993 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003602 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004194 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004505 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003143 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005006 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005024 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004103 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003189 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004666 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010432 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003258 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004092 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004224 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012132 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003856 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004837 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003362 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005131 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003426 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006699 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003710 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005191 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004677 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006744 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003257 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004616 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003820 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003906 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006876 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003541 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004677 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006744 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003257 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004616 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007383 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003820 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002992 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004145 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003906 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006876 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003467 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5562 %
Double Excitation Contribution (+/-): 0.2869 % / 2.1569 %
||T1||/||T2|| : 6.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.948585 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043256 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043256 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.065897 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.065897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031265
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= 0.464127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418194 11.379629
2 0.464773 12.647123
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= 0.464773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418193 11.379612
2 0.464772 12.647097
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.707155796825077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.1276 % / 0.3903 %
||T1||/||T2|| : 13.8594
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 | 13 | | 0.692680 |
| 7 3 | 1 1 | 16 | | 0.692680 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003414 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003414 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003264 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003264 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004255 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003095 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003430 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003766 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003379 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003831 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005431 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008311 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003632 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006523 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011668 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009218 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003116 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006811 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004404 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004255 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003766 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003632 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006523 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009218 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009840 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011668 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003095 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003430 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003379 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003831 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005431 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008311 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010237 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003857 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003116 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004722 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004722 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006811 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004404 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004955 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004575 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004640 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003477 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004976 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003346 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002996 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007662 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003104 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007662 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011146 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003305 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011146 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006121 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003795 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002996 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003295 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003135 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004542 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003068 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005145 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003158 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003084 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003861 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004877 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006527 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010635 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003744 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003757 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011462 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003747 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004722 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010635 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003084 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002985 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007937 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005273 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004575 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004640 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003477 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004976 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011146 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003346 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002996 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002996 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003068 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007662 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003104 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011146 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003305 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006121 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003795 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003295 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007662 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004542 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003135 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005145 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010635 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003084 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003757 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011462 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003747 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004722 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003861 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004877 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003744 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006527 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010635 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003158 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003084 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007937 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002985 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005273 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003766 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003766 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003857 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009840 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4570 %
Double Excitation Contribution (+/-): 0.0952 % / 0.4479 %
||T1||/||T2|| : 13.5333
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 | 13 | | 0.695704 |
| 7 3 | 1 1 | 16 | | -0.695704 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003491 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003491 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003969 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004630 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003969 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003103 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003103 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004630 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004527 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012744 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004751 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003776 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003941 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003598 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003589 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005257 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008203 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003771 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007372 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011604 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003025 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013259 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004763 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006340 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004716 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004527 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003941 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003771 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007372 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007304 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004120 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012744 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011604 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003341 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004751 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003776 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003598 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003589 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005257 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008203 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003454 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013259 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002993 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004763 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003025 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003341 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004530 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004736 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004530 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006340 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004716 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004736 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004694 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004720 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003529 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004928 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003366 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003030 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007602 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003117 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003359 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005178 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005905 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003979 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003599 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004193 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003138 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004488 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003255 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005027 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002953 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003188 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004100 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003335 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005103 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004664 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006678 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003706 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010414 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004999 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003423 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004166 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012054 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003845 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004820 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003261 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004091 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005188 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004694 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004720 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003529 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004928 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005178 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003366 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003030 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003255 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007602 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003117 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011358 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003359 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005905 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003979 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003599 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004193 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004488 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003138 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004999 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005027 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004100 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003188 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004664 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010414 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003261 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004091 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004166 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012054 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003845 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004820 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003335 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005103 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003423 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006678 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.002953 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003706 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005188 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004672 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006732 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003256 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004603 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003802 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003900 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006864 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003529 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004672 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006732 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003256 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004603 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007304 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003802 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002993 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004120 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003900 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006864 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003454 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002948
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418251 11.381199
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.753676702976833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4824 %
Double Excitation Contribution (+/-): 0.1275 % / 0.3901 %
||T1||/||T2|| : 13.8642
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 | 13 | | 0.692679 |
| 7 3 | 1 1 | 16 | | 0.692679 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003412 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003412 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004053 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004617 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004053 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003264 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003264 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004617 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004250 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003091 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003429 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003764 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003376 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003831 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005430 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008306 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003630 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006517 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011664 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009215 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003117 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006809 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004404 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004250 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003764 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003630 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006517 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009215 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009839 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011664 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003091 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003429 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003376 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003831 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005430 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008306 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010231 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003856 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003117 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004722 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004953 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004722 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006809 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004404 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004953 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004571 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004638 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003475 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004975 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003344 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002997 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007662 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007662 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011143 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003305 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011143 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006118 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003794 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002997 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003293 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003134 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004539 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003066 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005146 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003157 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003280 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003859 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004876 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006526 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010633 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003740 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003755 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011456 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003746 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004720 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010633 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002984 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007933 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005273 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004571 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004638 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003475 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004975 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011143 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003344 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002997 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002997 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003066 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007662 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011143 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003305 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006118 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003794 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003293 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007662 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004539 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003134 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005146 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003280 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010633 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003755 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011456 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003746 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004720 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003859 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004876 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003740 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006526 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010633 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003157 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007933 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002984 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005273 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003764 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003764 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003856 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009839 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002878
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.060723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406864702 11.9916888575
2 0.9582146452 26.0743468661
3 1.0138215952 27.5874889471
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.731241600651060
@@ 6 2 -108.213713425681846
@@ 6 3 -108.158106475687831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3204 %
Double Excitation Contribution : 6.6796 %
||T1||/||T2|| : 3.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.956491 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164755 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105683 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2495 %
Double Excitation Contribution : 8.7505 %
||T1||/||T2|| : 3.2292
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 | 7 | | 0.946174 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.142321 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059952 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059652 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086864 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7735 %
Double Excitation Contribution : 69.2265 %
||T1||/||T2|| : 0.6667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.279437 |
| 5 2 | 1 1 | 7 | | -0.165548 |
| 6 1 | 1 1 | 1 | | 0.422468 |
| 6 1 | 1 2 | 4 | | -0.111482 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.581587 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.172476 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.503043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.110948
Printed all double excitations greater than 0.166405
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= 1.013822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440717 11.992509
2 0.958378 26.078797
3 1.014817 27.614578
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= 1.014817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440716 11.992502
2 0.958375 26.078714
3 1.014797 27.614026
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.157131257837392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3430 %
Double Excitation Contribution : 6.6570 %
||T1||/||T2|| : 3.7446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.956611 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164407 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105434 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3278 %
Double Excitation Contribution : 8.6722 %
||T1||/||T2|| : 3.2452
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 | 7 | | 0.946691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140621 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059909 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059447 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086789 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0587 %
Double Excitation Contribution : 68.9413 %
||T1||/||T2|| : 0.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.283737 |
| 5 2 | 1 1 | 7 | | -0.163361 |
| 6 1 | 1 1 | 1 | | 0.423705 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.580618 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.172088 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.501498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.111461
Printed all double excitations greater than 0.166062
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= 0.958375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440754 11.993520
2 0.958563 26.083833
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= 0.958563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440754 11.993518
2 0.958563 26.083818
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.213365366732845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3692 %
Double Excitation Contribution : 6.6308 %
||T1||/||T2|| : 3.7525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.956749 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.163997 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105144 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4171 %
Double Excitation Contribution : 8.5829 %
||T1||/||T2|| : 3.2636
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 | 7 | | 0.947279 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138700 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059856 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059293 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086693 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441121 12.003513
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441121 12.003509
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 -108.730807206051395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5645 %
Double Excitation Contribution : 6.4355 %
||T1||/||T2|| : 3.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.957785 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.160956 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.102923 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193457
Printed all double excitations greater than 0.050737
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.027724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827861987 10.4161423241
2 0.9360402718 25.4709514732
3 0.9543312839 25.9686752309
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.789141872145379
@@ 6 2 -108.235887799035453
@@ 6 3 -108.217596786938174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6661 %
Double Excitation Contribution (+/-): 0.2566 % / 1.0773 %
||T1||/||T2|| : 8.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981829 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033021 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059105 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032760 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6701 %
Double Excitation Contribution (+/-): 0.8223 % / 4.5076 %
||T1||/||T2|| : 4.2145
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 | 7 | | 0.962613 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.142625 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.050034 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.074163 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.089224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194597
Printed all double excitations greater than 0.046173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6114 %
Double Excitation Contribution (+/-): 11.0881 % / 49.3004 %
||T1||/||T2|| : 0.8099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.224623 |
| 5 2 | 1 1 | 7 | | 0.504933 |
| 6 1 | 1 1 | 1 | | -0.278207 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.401544 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.321113 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.527920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.125875
Printed all double excitations greater than 0.155420
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382852 10.417942
2 0.936434 25.481658
3 0.955992 26.013857
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.955992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382853 10.417956
2 0.936428 25.481511
3 0.955959 26.012972
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.215968911832533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6715 %
Double Excitation Contribution (+/-): 0.2556 % / 1.0729 %
||T1||/||T2|| : 8.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981860 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032937 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058928 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032649 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1477 %
Double Excitation Contribution (+/-): 0.7346 % / 4.1177 %
||T1||/||T2|| : 4.4282
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 | 7 | | 0.964678 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.134579 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.050929 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.068397 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.080645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9240 %
Double Excitation Contribution (+/-): 11.5314 % / 51.5446 %
||T1||/||T2|| : 0.7651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.229675 |
| 5 2 | 1 1 | 7 | | 0.472834 |
| 6 1 | 1 1 | 1 | | -0.282424 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.412839 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.327567 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.539324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.121530
Printed all double excitations greater than 0.158841
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= 0.936428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382848 10.417824
2 0.936524 25.484123
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.235403757106525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6716 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0728 %
||T1||/||T2|| : 8.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981860 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032938 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058925 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032647 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2553 %
Double Excitation Contribution (+/-): 0.7142 % / 4.0305 %
||T1||/||T2|| : 4.4807
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 | 7 | | 0.965124 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.132673 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.051081 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.066983 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.078705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195198
Printed all double excitations greater than 0.043564
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383345 10.431353
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383345 10.431355
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 -108.788582819585585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7059 %
Double Excitation Contribution (+/-): 0.2494 % / 1.0447 %
||T1||/||T2|| : 8.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.982051 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032391 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.057731 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031956 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.060723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406864702 11.9916888575
2 0.9582146452 26.0743468661
3 1.0138215952 27.5874889471
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.731241600651060
@@ 7 2 -108.213713425681846
@@ 7 3 -108.158106475687831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3204 %
Double Excitation Contribution : 6.6796 %
||T1||/||T2|| : 3.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.956491 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105683 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164755 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2495 %
Double Excitation Contribution : 8.7505 %
||T1||/||T2|| : 3.2292
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 | 8 | | 0.946174 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.142321 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059952 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059652 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086864 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.095507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191049
Printed all double excitations greater than 0.059163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7735 %
Double Excitation Contribution : 69.2265 %
||T1||/||T2|| : 0.6667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.279437 |
| 5 3 | 1 1 | 8 | | -0.165548 |
| 7 1 | 1 1 | 1 | | 0.422468 |
| 7 1 | 1 2 | 4 | | -0.111482 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.172476 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.581587 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.503043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.110948
Printed all double excitations greater than 0.166405
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= 1.013822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440717 11.992509
2 0.958378 26.078797
3 1.014817 27.614578
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= 1.014817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440716 11.992502
2 0.958375 26.078714
3 1.014797 27.614026
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.157131257837392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3430 %
Double Excitation Contribution : 6.6570 %
||T1||/||T2|| : 3.7446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.956611 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105434 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164407 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3278 %
Double Excitation Contribution : 8.6722 %
||T1||/||T2|| : 3.2452
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 | 8 | | 0.946691 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140621 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059909 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059447 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086789 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.095264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0587 %
Double Excitation Contribution : 68.9413 %
||T1||/||T2|| : 0.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.283737 |
| 5 3 | 1 1 | 8 | | -0.163361 |
| 7 1 | 1 1 | 1 | | 0.423705 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.172088 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.580618 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.501498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.111461
Printed all double excitations greater than 0.166062
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= 0.958375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440754 11.993520
2 0.958563 26.083833
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= 0.958563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440754 11.993518
2 0.958563 26.083818
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.213365366732845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3692 %
Double Excitation Contribution : 6.6308 %
||T1||/||T2|| : 3.7525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.956749 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105144 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.163997 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4171 %
Double Excitation Contribution : 8.5829 %
||T1||/||T2|| : 3.2636
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 | 8 | | 0.947279 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138700 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059856 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059293 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086693 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.094763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058593
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441121 12.003513
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441121 12.003509
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 -108.730807206051395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5645 %
Double Excitation Contribution : 6.4355 %
||T1||/||T2|| : 3.8130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.957785 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.102923 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.160956 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193457
Printed all double excitations greater than 0.050737
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.027724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827861987 10.4161423241
2 0.9360402718 25.4709514732
3 0.9543312839 25.9686752309
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.789141872145379
@@ 7 2 -108.235887799035453
@@ 7 3 -108.217596786938174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6661 %
Double Excitation Contribution (+/-): 0.2566 % / 1.0773 %
||T1||/||T2|| : 8.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981829 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032760 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059105 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033021 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6701 %
Double Excitation Contribution (+/-): 0.8223 % / 4.5076 %
||T1||/||T2|| : 4.2145
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 | 8 | | 0.962613 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.074163 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.142625 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.089224 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.050034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194597
Printed all double excitations greater than 0.046173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6114 %
Double Excitation Contribution (+/-): 11.0881 % / 49.3004 %
||T1||/||T2|| : 0.8099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.224623 |
| 5 3 | 1 1 | 8 | | 0.504933 |
| 7 1 | 1 1 | 1 | | -0.278207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.321113 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.401544 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.527920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.125875
Printed all double excitations greater than 0.155420
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382852 10.417942
2 0.936434 25.481658
3 0.955992 26.013857
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.955992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382853 10.417956
2 0.936428 25.481511
3 0.955959 26.012972
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.215968911832533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6715 %
Double Excitation Contribution (+/-): 0.2556 % / 1.0729 %
||T1||/||T2|| : 8.6182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981860 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032649 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058928 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032937 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1477 %
Double Excitation Contribution (+/-): 0.7346 % / 4.1177 %
||T1||/||T2|| : 4.4282
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 | 8 | | 0.964678 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.068397 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.134579 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.080645 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.050929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9240 %
Double Excitation Contribution (+/-): 11.5314 % / 51.5446 %
||T1||/||T2|| : 0.7651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.229675 |
| 5 3 | 1 1 | 8 | | 0.472834 |
| 7 1 | 1 1 | 1 | | -0.282424 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.327567 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.412839 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.539324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.121530
Printed all double excitations greater than 0.158841
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= 0.936428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382848 10.417824
2 0.936524 25.484123
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.235403757106525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6716 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0728 %
||T1||/||T2|| : 8.6186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981860 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032647 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058925 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032938 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2553 %
Double Excitation Contribution (+/-): 0.7142 % / 4.0305 %
||T1||/||T2|| : 4.4807
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 | 8 | | 0.965124 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.066983 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.132673 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.078705 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.051081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195198
Printed all double excitations greater than 0.043564
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383345 10.431353
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383345 10.431355
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 -108.788582819585585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7059 %
Double Excitation Contribution (+/-): 0.2494 % / 1.0447 %
||T1||/||T2|| : 8.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.982051 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031956 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.057731 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032391 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 1.143099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5033125348 13.6958307624
2 0.5139440271 13.9851283832
3 1.0464001118 28.4739954785
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.668615536072338
@@ 8 2 -108.657984043802728
@@ 8 3 -108.125527959117150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9851 %
Double Excitation Contribution : 2.0149 %
||T1||/||T2|| : 6.9735
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 | 6 | | 0.693053 |
| 7 2 | 1 1 | 3 | | -0.693053 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006356 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006356 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005997 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005997 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008863 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008863 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013034 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009278 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012946 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013738 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007353 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020493 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013839 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014134 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007532 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012084 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008934 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008934 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014134 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007532 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013034 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009278 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007353 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020493 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012946 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013738 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013839 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012084 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008982 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008661 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008982 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008661 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009333 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009634 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007302 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009587 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022108 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015228 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022108 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011697 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008200 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015228 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007108 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005789 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005924 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006042 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009241 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006179 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009977 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009977 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009241 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021390 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021390 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006179 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010956 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009333 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009634 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007302 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009587 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015228 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015228 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022108 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022108 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011697 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008200 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005789 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007108 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005924 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006042 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009241 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006179 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009241 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009977 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009977 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021390 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006179 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021390 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010956 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015998 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010683 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020139 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009278 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007618 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013839 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007111 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016210 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012694 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008958 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005827 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013034 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.013217 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017054 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007624 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018089 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010299 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013034 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015998 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009278 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013839 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007624 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010299 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.013217 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017054 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010683 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007618 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007111 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016210 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008958 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005827 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020139 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018089 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.005678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3560 %
Double Excitation Contribution : 3.6440 %
||T1||/||T2|| : 5.1422
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 | 6 | | 0.688625 |
| 7 2 | 1 1 | 3 | | 0.688625 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080685 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041737 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080685 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.009334 |
| 7 2 | 1 1 | 3 | | -0.009334 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681308 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.002643
Printed all double excitations greater than 0.199983
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= 1.046400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503631 13.704490
2 0.514384 13.997108
3 1.049229 28.550969
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= 1.049229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503622 13.704258
2 0.514372 13.996784
3 1.049149 28.548795
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.122779130025478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9873 %
Double Excitation Contribution : 2.0127 %
||T1||/||T2|| : 6.9775
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 | 6 | | 0.693056 |
| 7 2 | 1 1 | 3 | | -0.693056 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006358 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006358 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005994 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005994 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007567 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008866 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007567 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008866 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013025 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009272 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012954 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013762 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007363 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020508 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013832 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014125 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007537 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012076 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008937 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008937 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014125 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007537 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013025 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009272 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007363 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020508 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012954 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013762 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013832 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012076 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008984 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008668 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008984 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008668 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009326 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009630 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007284 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009583 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022096 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015220 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022096 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011674 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008189 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008409 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015220 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007093 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005786 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005925 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006037 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008322 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009240 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006179 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009973 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009973 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008322 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009240 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021382 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021382 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006179 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010954 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009326 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009630 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007284 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009583 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015220 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015220 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022096 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022096 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011674 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008189 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008409 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005786 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007093 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005925 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006037 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008322 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009240 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006179 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009240 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009973 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009973 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008322 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021382 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006179 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021382 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010954 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015942 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010647 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020113 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009272 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007607 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013832 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007098 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016192 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012677 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008953 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005823 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013025 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.013157 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017078 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007566 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018064 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010332 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013025 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015942 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009272 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013832 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007566 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010332 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.013157 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017078 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010647 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007607 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007098 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016192 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008953 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005823 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020113 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018064 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.005675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3813 %
Double Excitation Contribution : 3.6187 %
||T1||/||T2|| : 5.1608
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 | 6 | | 0.688705 |
| 7 2 | 1 1 | 3 | | 0.688705 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079998 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041654 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079998 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0170 %
Double Excitation Contribution : 99.9830 %
||T1||/||T2|| : 0.0130
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 | 6 | | 0.009210 |
| 7 2 | 1 1 | 3 | | -0.009210 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681311 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.002607
Printed all double excitations greater than 0.199983
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= 0.514372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505045 13.742987
2 0.516277 14.048608
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= 0.516277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505041 13.742877
2 0.516271 14.048462
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.655656571747315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9973 %
Double Excitation Contribution : 2.0027 %
||T1||/||T2|| : 6.9951
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 | 6 | | 0.693048 |
| 7 2 | 1 1 | 3 | | -0.693048 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006372 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006372 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005981 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005981 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008879 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008879 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012988 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009234 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013016 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013859 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007429 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020561 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013796 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014102 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007557 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012055 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008943 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008943 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014102 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007557 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012988 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009234 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007429 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020561 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013016 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013859 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013796 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012055 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008997 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008695 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008997 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008695 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009305 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009614 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007203 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009579 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022050 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015184 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022050 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011568 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008133 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008397 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015184 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007042 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005929 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006009 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009235 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006180 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009955 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009955 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009235 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021344 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021344 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006180 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010950 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009305 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009614 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007203 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009579 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015184 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015184 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022050 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022050 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011568 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008133 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008397 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007042 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005929 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006009 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009235 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006180 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009235 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009955 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009955 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021344 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006180 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021344 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010950 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015650 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010460 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020026 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009234 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007545 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013796 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007062 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016124 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012615 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008939 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005809 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012988 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012848 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017177 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007260 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017980 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010475 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012988 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015650 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009234 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013796 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007260 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010475 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012848 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017177 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010460 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007545 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007062 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016124 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008939 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005809 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020026 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017980 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.005661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4859 %
Double Excitation Contribution : 3.5141 %
||T1||/||T2|| : 5.2399
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 | 6 | | 0.689042 |
| 7 2 | 1 1 | 3 | | 0.689042 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077162 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041288 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077162 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037492
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505065 13.743523
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.666862868049435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9973 %
Double Excitation Contribution : 2.0027 %
||T1||/||T2|| : 6.9951
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 | 6 | | 0.693048 |
| 7 2 | 1 1 | 3 | | -0.693048 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006372 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006372 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005981 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005981 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008879 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008879 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012988 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009234 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013016 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013859 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007429 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020561 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013796 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014102 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007557 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012055 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008943 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008943 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014102 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007557 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012988 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009234 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007429 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020561 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013016 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013859 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013796 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012055 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008997 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008695 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008997 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008695 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009305 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009614 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007203 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009579 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022050 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015184 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022050 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011568 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008133 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008397 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015184 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007042 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005929 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006009 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009235 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006180 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009955 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009955 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009235 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021344 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021344 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006180 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010950 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009305 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009614 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007203 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009579 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015184 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015184 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022050 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022050 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011568 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008133 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008397 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007042 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005929 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006009 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009235 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006180 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009235 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009955 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009955 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021344 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006180 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021344 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010950 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015650 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010460 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020026 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009234 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007545 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013796 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007062 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016124 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012615 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008939 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005809 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012988 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012848 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017177 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007260 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017980 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010475 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012988 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015650 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009234 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013796 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007260 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010475 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012848 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017177 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010460 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007545 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007062 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016124 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008939 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005809 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020026 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017980 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.005661
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.963549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4637656949 12.6197065086
2 0.4935325106 13.4297027658
3 0.8861420730 24.1131524129
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.708162375933000
@@ 8 2 -108.678395560289189
@@ 8 3 -108.285785997885597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4528 %
Double Excitation Contribution (+/-): 0.0962 % / 0.4510 %
||T1||/||T2|| : 13.4818
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 | 6 | | 0.695727 |
| 7 2 | 1 1 | 3 | | 0.695727 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003485 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003485 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003106 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003106 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003968 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004627 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003968 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004627 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003950 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004253 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006214 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007137 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008249 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003680 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003449 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006850 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004334 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002989 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004334 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003680 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003449 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003950 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007421 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007137 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004158 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008249 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004253 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006214 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003476 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006850 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004731 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004519 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004731 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004519 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004703 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004729 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003565 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004932 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011388 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003388 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003033 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003260 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003118 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005192 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003362 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005951 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.004001 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003604 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004195 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007623 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004517 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003146 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005021 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003256 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004093 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005010 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004104 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003376 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005144 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004668 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006708 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003908 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003429 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004252 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012175 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003864 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004846 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010441 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005192 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003712 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004703 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004729 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003565 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004932 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003388 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003118 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007623 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005192 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003362 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011388 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005951 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.004001 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003033 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003604 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004195 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003146 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004517 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003260 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005021 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004104 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004668 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003712 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005010 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004252 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012175 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003864 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004846 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003376 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005144 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003429 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006708 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010441 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003256 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004093 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003908 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005192 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003869 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007478 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004803 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010011 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004551 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003258 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004622 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003800 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006881 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003616 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003609 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005279 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008232 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006371 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004720 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004679 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006751 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008415 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005986 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003645 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006089 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004928 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004551 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004679 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006751 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003869 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007478 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003258 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004622 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006881 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007421 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003645 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004158 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004928 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008415 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005986 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004803 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003800 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003616 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003609 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005279 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008232 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004720 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003476 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010011 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002989 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006089 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.002959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9340 %
Double Excitation Contribution (+/-): 0.1225 % / 0.9435 %
||T1||/||T2|| : 9.6339
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 | 6 | | 0.696124 |
| 7 2 | 1 1 | 3 | | -0.696124 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041083 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021213 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041083 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2340 %
Double Excitation Contribution (+/-): 0.4513 % / 98.3148 %
||T1||/||T2|| : 0.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.069904 |
| 8 1 | 1 2 | 2 | | 0.086173 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687028 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.022217
Printed all double excitations greater than 0.198762
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= 0.886142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463947 12.624652
2 0.493832 13.437842
3 0.887793 24.158067
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= 0.887793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463944 12.624564
2 0.493827 13.437715
3 0.887759 24.157148
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.284169171767459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4536 %
Double Excitation Contribution (+/-): 0.0960 % / 0.4504 %
||T1||/||T2|| : 13.4912
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 | 6 | | 0.695727 |
| 7 2 | 1 1 | 3 | | 0.695727 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003486 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003486 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003106 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003106 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004627 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004627 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003948 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004253 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006220 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007131 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008252 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003679 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003449 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006845 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002989 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003679 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003449 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003948 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007396 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007131 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004151 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008252 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004253 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006220 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003474 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006845 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004733 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004521 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004733 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004521 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004700 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004727 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003557 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004930 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011381 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003383 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003033 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003261 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005189 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003361 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005942 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003998 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003603 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004195 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007618 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004515 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003145 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005022 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003257 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004092 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005008 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004103 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003368 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005135 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004667 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006702 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003906 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003428 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004232 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012156 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003862 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004843 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010435 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005191 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003709 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004700 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004727 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003557 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004930 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003383 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007618 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005189 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003361 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011381 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005942 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003998 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003033 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003603 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004195 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003145 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004515 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003261 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005022 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004103 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004667 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003709 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005008 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004232 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012156 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003862 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004843 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003368 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005135 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003428 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006702 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010435 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003257 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004092 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003906 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005191 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003853 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007464 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004798 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010004 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004547 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003257 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004618 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003796 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006878 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003613 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003605 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005277 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008228 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006365 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004720 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004677 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006747 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008391 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005992 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003626 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006084 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004935 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004547 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004677 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006747 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003853 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007464 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003257 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004618 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006878 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007396 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003626 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004151 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004935 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008391 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005992 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004798 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003796 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003613 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003605 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005277 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008228 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004720 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003474 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010004 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002989 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006084 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9394 %
Double Excitation Contribution (+/-): 0.1223 % / 0.9383 %
||T1||/||T2|| : 9.6587
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 | 6 | | 0.696137 |
| 7 2 | 1 1 | 3 | | -0.696137 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040823 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021180 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040823 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2395 %
Double Excitation Contribution (+/-): 0.4497 % / 98.3108 %
||T1||/||T2|| : 0.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.070116 |
| 8 1 | 1 2 | 2 | | 0.086327 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687007 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.022267
Printed all double excitations greater than 0.198757
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= 0.493827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464721 12.645708
2 0.495120 13.472910
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= 0.495120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464719 12.645654
2 0.495118 13.472835
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.676810468009037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4567 %
Double Excitation Contribution (+/-): 0.0952 % / 0.4480 %
||T1||/||T2|| : 13.5304
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 | 6 | | 0.695705 |
| 7 2 | 1 1 | 3 | | 0.695705 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003490 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003490 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003103 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003103 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004630 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004630 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003942 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004262 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006241 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007120 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008259 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003672 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003455 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006827 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002993 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003672 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003455 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003942 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007309 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007120 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004121 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008259 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004262 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006241 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003456 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006827 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004736 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004529 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004736 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004529 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004695 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004721 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003530 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004929 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011359 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003367 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003030 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003256 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005179 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003359 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005907 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003980 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003599 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007603 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004490 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003138 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005027 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002953 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003261 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004091 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005000 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004101 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003336 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005105 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004664 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006679 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003901 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003423 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004169 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012060 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003846 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004821 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010415 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003706 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004695 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004721 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003530 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004929 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003367 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007603 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005179 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003359 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011359 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005907 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003980 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003030 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003599 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003138 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004490 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003256 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005027 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004101 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004664 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003706 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005000 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004169 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012060 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003846 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004821 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003336 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005105 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003423 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006679 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010415 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002953 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003261 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004091 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003901 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003776 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007379 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004754 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009966 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004529 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003256 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004604 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003778 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006865 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003599 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003590 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005258 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008205 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006341 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004717 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004673 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006733 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008293 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006020 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003545 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006061 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004964 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004529 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004673 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006733 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003776 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007379 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003256 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004604 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006865 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007309 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003545 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004121 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004964 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008293 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006020 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004754 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003778 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003599 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003590 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005258 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008205 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004717 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003456 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009966 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002993 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006061 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9626 %
Double Excitation Contribution (+/-): 0.1213 % / 0.9161 %
||T1||/||T2|| : 9.7670
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 | 6 | | 0.696190 |
| 7 2 | 1 1 | 3 | | -0.696190 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039739 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021034 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039739 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020371
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464765 12.646901
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.707162979602913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4567 %
Double Excitation Contribution (+/-): 0.0952 % / 0.4480 %
||T1||/||T2|| : 13.5304
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 | 6 | | 0.695705 |
| 7 2 | 1 1 | 3 | | 0.695705 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003490 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003490 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003103 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003103 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004630 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004630 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003942 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004262 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006241 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007120 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008259 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003672 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003455 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006827 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002993 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003672 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003455 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003942 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007309 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007120 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004121 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008259 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004262 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006241 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003456 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006827 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004736 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004529 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004736 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004529 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004695 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004721 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003530 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004929 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011359 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003367 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003030 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003256 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005179 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003359 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005907 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003980 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003599 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007603 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004490 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003138 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005027 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002953 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003261 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004091 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005000 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004101 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003336 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005105 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004664 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006679 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003901 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003423 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004169 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012060 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003846 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004821 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010415 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003706 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004695 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004721 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003530 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004929 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003367 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007603 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005179 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003359 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011359 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005907 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003980 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003030 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003599 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003138 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004490 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003256 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005027 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004101 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004664 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003706 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005000 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004169 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012060 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003846 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004821 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003336 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005105 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003423 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006679 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010415 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002953 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003261 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004091 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003901 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003776 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007379 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004754 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009966 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004529 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003256 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004604 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003778 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006865 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003599 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003590 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005258 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008205 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006341 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004717 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004673 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006733 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008293 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006020 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003545 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006061 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004964 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004529 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004673 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006733 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003776 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007379 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003256 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004604 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006865 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007309 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003545 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004121 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004964 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008293 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006020 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004754 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003778 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003599 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003590 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005258 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008205 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004717 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003456 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009966 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002993 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006061 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002948
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8808190399
Total MP2 energy: -109.1528202374
Total CC2 energy: -109.1552043330
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9519351 | 25.90347 | 208925.599 | 95.87 |
| ^1Ag | 2 | 0.9889808 | 26.91154 | 217056.190 | 95.49 |
| ^1Ag | 3 | 1.0859332 | 29.54974 | 238334.780 | 97.80 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8703572 | 23.68362 | 191021.323 | 99.38 |
| ^3Ag | 2 | 0.9610547 | 26.15163 | 210927.131 | 98.72 |
| ^3Ag | 3 | 1.0099579 | 27.48235 | 221660.132 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5784700 | 15.74097 | 126959.494 | 95.03 |
| ^1B3u | 2 | 0.9948074 | 27.07009 | 218334.986 | 96.17 |
| ^1B3u | 3 | 1.0825906 | 29.45879 | 237601.173 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4710558 | 12.81808 | 103384.790 | 98.95 |
| ^3B3u | 2 | 0.9690871 | 26.37020 | 212690.026 | 98.87 |
| ^3B3u | 3 | 1.0451574 | 28.44018 | 229385.538 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5784700 | 15.74097 | 126959.494 | 95.03 |
| ^1B2u | 2 | 0.9948074 | 27.07009 | 218334.986 | 96.17 |
| ^1B2u | 3 | 1.0825906 | 29.45879 | 237601.173 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4710558 | 12.81808 | 103384.790 | 98.95 |
| ^3B2u | 2 | 0.9690871 | 26.37020 | 212690.026 | 98.87 |
| ^3B2u | 3 | 1.0451574 | 28.44018 | 229385.538 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0859327 | 29.54973 | 238334.666 | 97.57 |
| ^1B1g | 2 | 1.0888665 | 29.62956 | 238978.574 | 97.77 |
| ^1B1g | 3 | 1.7555597 | 47.77121 | 385300.820 | 34.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0621585 | 28.90280 | 233116.836 | 99.40 |
| ^3B1g | 2 | 1.0894907 | 29.64655 | 239115.574 | 99.31 |
| ^3B1g | 3 | 1.7921030 | 48.76560 | 393321.143 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5289127 | 14.39245 | 116082.909 | 98.23 |
| ^1B1u | 2 | 0.7319757 | 19.91807 | 160650.092 | 97.89 |
| ^1B1u | 3 | 0.8589125 | 23.37220 | 188509.508 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4280915 | 11.64896 | 93955.229 | 99.62 |
| ^3B1u | 2 | 0.4721695 | 12.84838 | 103629.215 | 99.60 |
| ^3B1u | 3 | 0.8083438 | 21.99615 | 177410.945 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4448733 | 12.10562 | 97638.403 | 96.28 |
| ^1B2g | 2 | 0.9791887 | 26.64508 | 214907.078 | 97.05 |
| ^1B2g | 3 | 1.0761565 | 29.28371 | 236189.055 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3863825 | 10.51400 | 84801.150 | 99.10 |
| ^3B2g | 2 | 0.9558618 | 26.01032 | 209787.420 | 99.17 |
| ^3B2g | 3 | 1.0582979 | 28.79775 | 232269.531 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4448733 | 12.10562 | 97638.403 | 96.28 |
| ^1B3g | 2 | 0.9791887 | 26.64508 | 214907.078 | 97.05 |
| ^1B3g | 3 | 1.0761565 | 29.28371 | 236189.055 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3863825 | 10.51400 | 84801.150 | 99.10 |
| ^3B3g | 2 | 0.9558618 | 26.01032 | 209787.420 | 99.17 |
| ^3B3g | 3 | 1.0582979 | 28.79775 | 232269.531 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5119946 | 13.93208 | 112369.821 | 98.60 |
| ^1Au | 2 | 0.5289125 | 14.39244 | 116082.884 | 98.23 |
| ^1Au | 3 | 1.3238715 | 36.02438 | 290556.213 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4721706 | 12.84842 | 103629.463 | 99.60 |
| ^3Au | 2 | 0.5094119 | 13.86180 | 111802.988 | 99.45 |
| ^3Au | 3 | 1.3053137 | 35.51939 | 286483.245 | 98.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2032692517
2 ^1Ag -108.1662235526
3 ^1Ag -108.0692711613
1 ^3Ag -108.2848471361
2 ^3Ag -108.1941496034
3 ^3Ag -108.1452464521
1 ^1B3u -108.5767343113
2 ^1B3u -108.1603969309
3 ^1B3u -108.0726137204
1 ^3B3u -108.6841485665
2 ^3B3u -108.1861172604
3 ^3B3u -108.1100469098
1 ^1B2u -108.5767343113
2 ^1B2u -108.1603969309
3 ^1B2u -108.0726137204
1 ^3B2u -108.6841485665
2 ^3B2u -108.1861172604
3 ^3B2u -108.1100469098
1 ^1B1g -108.0692716809
2 ^1B1g -108.0663378237
3 ^1B1g -107.3996446074
1 ^3B1g -108.0930458652
2 ^3B1g -108.0657136022
3 ^3B1g -107.3631013277
1 ^1B1u -108.6262916765
2 ^1B1u -108.4232286481
3 ^1B1u -108.2962918080
1 ^3B1u -108.7271128092
2 ^3B1u -108.6830348822
3 ^3B1u -108.3468605807
1 ^1B2g -108.7103310333
2 ^1B2g -108.1760156282
3 ^1B2g -108.0790478066
1 ^3B2g -108.7688218610
2 ^3B2g -108.1993425056
3 ^3B2g -108.0969064712
1 ^1B3g -108.7103310333
2 ^1B3g -108.1760156282
3 ^1B3g -108.0790478066
1 ^3B3g -108.7688218610
2 ^3B3g -108.1993425056
3 ^3B3g -108.0969064712
1 ^1Au -108.6432097511
2 ^1Au -108.6262917929
3 ^1Au -107.8313328047
1 ^3Au -108.6830337548
2 ^3Au -108.6457924330
3 ^3Au -107.8498906135
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1552043330
Total CCSD energy: -109.1633077213
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9362226 | 25.47591 | 205477.107 | 80.18 |
| ^1Ag | 2 | 0.9380408 | 25.52539 | 205876.153 | 0.72 |
| ^1Ag | 3 | 0.9671528 | 26.31757 | 212265.501 | 54.38 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8658942 | 23.56218 | 190041.819 | 98.97 |
| ^3Ag | 2 | 0.9591160 | 26.09888 | 210501.639 | 98.57 |
| ^3Ag | 3 | 1.0122985 | 27.54604 | 222173.833 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5650877 | 15.37682 | 124022.413 | 90.33 |
| ^1B3u | 2 | 0.9849708 | 26.80242 | 216176.109 | 88.51 |
| ^1B3u | 3 | 1.0391277 | 28.27610 | 228062.177 | 16.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4662356 | 12.68692 | 102326.883 | 98.51 |
| ^3B3u | 2 | 0.9452437 | 25.72139 | 207457.017 | 65.47 |
| ^3B3u | 3 | 0.9715147 | 26.43626 | 213222.819 | 86.57 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5650877 | 15.37682 | 124022.413 | 90.33 |
| ^1B2u | 2 | 0.9849708 | 26.80242 | 216176.109 | 88.51 |
| ^1B2u | 3 | 1.0391277 | 28.27610 | 228062.177 | 16.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4662356 | 12.68692 | 102326.883 | 98.51 |
| ^3B2u | 2 | 0.9452437 | 25.72139 | 207457.017 | 65.47 |
| ^3B2u | 3 | 0.9715147 | 26.43626 | 213222.819 | 86.57 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9380407 | 25.52539 | 205876.146 | 0.37 |
| ^1B1g | 2 | 1.0608373 | 28.86685 | 232826.863 | 88.99 |
| ^1B1g | 3 | 1.0678958 | 29.05892 | 234376.025 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9085402 | 24.72264 | 199401.534 | 0.00 |
| ^3B1g | 2 | 1.0191269 | 27.73185 | 223672.502 | 27.55 |
| ^3B1g | 3 | 1.0480894 | 28.51996 | 230029.037 | 96.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5207698 | 14.17087 | 114295.768 | 96.88 |
| ^1B1u | 2 | 0.7318072 | 19.91349 | 160613.121 | 96.90 |
| ^1B1u | 3 | 0.8597060 | 23.39379 | 188683.649 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4187682 | 11.39526 | 91908.985 | 99.51 |
| ^3B1u | 2 | 0.4665142 | 12.69450 | 102388.037 | 99.48 |
| ^3B1u | 3 | 0.8049703 | 21.90436 | 176670.568 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4418750 | 12.02403 | 96980.342 | 94.57 |
| ^1B2g | 2 | 0.9661125 | 26.28926 | 212037.173 | 94.16 |
| ^1B2g | 3 | 1.0607228 | 28.86373 | 232801.736 | 75.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3840892 | 10.45160 | 84297.834 | 98.88 |
| ^3B2g | 2 | 0.9445320 | 25.70202 | 207300.805 | 98.38 |
| ^3B2g | 3 | 1.0277244 | 27.96580 | 225559.427 | 59.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4418750 | 12.02403 | 96980.342 | 94.57 |
| ^1B3g | 2 | 0.9661125 | 26.28926 | 212037.173 | 94.16 |
| ^1B3g | 3 | 1.0607228 | 28.86373 | 232801.736 | 75.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3840892 | 10.45160 | 84297.834 | 98.88 |
| ^3B3g | 2 | 0.9445320 | 25.70202 | 207300.805 | 98.38 |
| ^3B3g | 3 | 1.0277244 | 27.96580 | 225559.427 | 59.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5081847 | 13.82841 | 111533.642 | 98.06 |
| ^1Au | 2 | 0.5207696 | 14.17086 | 114295.706 | 96.88 |
| ^1Au | 3 | 1.1430990 | 31.10531 | 250881.230 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4665145 | 12.69450 | 102388.092 | 99.48 |
| ^3Au | 2 | 0.4996616 | 13.59648 | 109663.051 | 99.10 |
| ^3Au | 3 | 0.9635485 | 26.21949 | 211474.457 | 1.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2270851266
2 ^1Ag -108.2252669403
3 ^1Ag -108.1961549289
1 ^3Ag -108.2974134760
2 ^3Ag -108.2041916728
3 ^3Ag -108.1510092431
1 ^1B3u -108.5982200255
2 ^1B3u -108.1783368841
3 ^1B3u -108.1241799727
1 ^3B3u -108.6970721322
2 ^3B3u -108.2180639949
3 ^3B3u -108.1917930664
1 ^1B2u -108.5982200255
2 ^1B2u -108.1783368841
3 ^1B2u -108.1241799727
1 ^3B2u -108.6970721322
2 ^3B2u -108.2180639949
3 ^3B2u -108.1917930664
1 ^1B1g -108.2252669729
2 ^1B1g -108.1024704683
3 ^1B1g -108.0954119674
1 ^3B1g -108.2547674758
2 ^3B1g -108.1441808057
3 ^3B1g -108.1152183019
1 ^1B1u -108.6425378782
2 ^1B1u -108.4315004872
3 ^1B1u -108.3036017513
1 ^3B1u -108.7445395696
2 ^3B1u -108.6967934947
3 ^3B1u -108.3583373754
1 ^1B2g -108.7214327678
2 ^1B2g -108.1971952682
3 ^1B2g -108.1025849533
1 ^3B2g -108.7792185230
2 ^3B2g -108.2187757471
3 ^3B2g -108.1355833429
1 ^1B3g -108.7214327678
2 ^1B3g -108.1971952682
3 ^1B3g -108.1025849533
1 ^3B3g -108.7792185230
2 ^3B3g -108.2187757471
3 ^3B3g -108.1355833429
1 ^1Au -108.6551230523
2 ^1Au -108.6425381626
3 ^1Au -108.0202087167
1 ^3Au -108.6967932427
2 ^3Au -108.6636460921
3 ^3Au -108.1997591899
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1633077213
Total CC3 energy: -109.1719280709
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8560514 | 23.29434 | 187881.561 | 0.53 |
| ^1Ag | 2 | 0.8820614 | 24.00211 | 193590.097 | 9.67 |
| ^1Ag | 3 | 0.9345122 | 25.42937 | 205101.714 | 51.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8642718 | 23.51803 | 189685.726 | 98.76 |
| ^3Ag | 2 | 0.9590345 | 26.09666 | 210483.743 | 98.29 |
| ^3Ag | 3 | 1.0095975 | 27.47255 | 221581.047 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5621808 | 15.29772 | 123384.418 | 87.43 |
| ^1B3u | 2 | 0.9399349 | 25.57693 | 206291.863 | 14.78 |
| ^1B3u | 3 | 0.9884161 | 26.89617 | 216932.261 | 82.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4661927 | 12.68575 | 102317.480 | 98.18 |
| ^3B3u | 2 | 0.8672643 | 23.59946 | 190342.502 | 6.42 |
| ^3B3u | 3 | 0.9352682 | 25.44994 | 205267.649 | 3.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5621808 | 15.29772 | 123384.418 | 87.43 |
| ^1B2u | 2 | 0.9399349 | 25.57693 | 206291.863 | 14.78 |
| ^1B2u | 3 | 0.9884161 | 26.89617 | 216932.261 | 82.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4661927 | 12.68575 | 102317.480 | 98.18 |
| ^3B2u | 2 | 0.8672643 | 23.59946 | 190342.502 | 6.42 |
| ^3B2u | 3 | 0.9352682 | 25.44994 | 205267.649 | 3.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8560495 | 23.29429 | 187881.140 | 0.28 |
| ^1B1g | 2 | 1.0502364 | 28.57839 | 230500.244 | 73.07 |
| ^1B1g | 3 | 1.0593883 | 28.82742 | 232508.844 | 84.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8247762 | 22.44330 | 181017.451 | 0.00 |
| ^3B1g | 2 | 0.9492269 | 25.82978 | 208331.212 | 2.69 |
| ^3B1g | 3 | 0.9959713 | 27.10176 | 218590.423 | 8.85 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5162715 | 14.04846 | 113308.494 | 96.49 |
| ^1B1u | 2 | 0.7152237 | 19.46223 | 156973.463 | 96.43 |
| ^1B1u | 3 | 0.8576292 | 23.33728 | 188227.844 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4182514 | 11.38120 | 91795.564 | 99.48 |
| ^3B1u | 2 | 0.4647723 | 12.64710 | 102005.723 | 99.46 |
| ^3B1u | 3 | 0.8016941 | 21.81521 | 175951.512 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4411209 | 12.00351 | 96814.838 | 93.56 |
| ^1B2g | 2 | 0.9585627 | 26.08382 | 210380.194 | 91.42 |
| ^1B2g | 3 | 1.0147968 | 27.61403 | 222722.154 | 31.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3833453 | 10.43135 | 84134.557 | 98.71 |
| ^3B2g | 2 | 0.9365243 | 25.48412 | 205543.327 | 95.26 |
| ^3B2g | 3 | 0.9559592 | 26.01297 | 209808.782 | 36.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4411209 | 12.00351 | 96814.838 | 93.56 |
| ^1B3g | 2 | 0.9585627 | 26.08382 | 210380.194 | 91.42 |
| ^1B3g | 3 | 1.0147968 | 27.61403 | 222722.154 | 31.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3833453 | 10.43135 | 84134.557 | 98.71 |
| ^3B3g | 2 | 0.9365243 | 25.48412 | 205543.327 | 95.26 |
| ^3B3g | 3 | 0.9559592 | 26.01297 | 209808.782 | 36.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5050652 | 13.74352 | 110848.998 | 98.00 |
| ^1Au | 2 | 0.5162715 | 14.04846 | 113308.496 | 96.49 |
| ^1Au | 3 | 1.0491489 | 28.54879 | 230261.575 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4647651 | 12.64690 | 102004.146 | 99.46 |
| ^3Au | 2 | 0.4951176 | 13.47284 | 108665.752 | 98.96 |
| ^3Au | 3 | 0.8877589 | 24.15715 | 194840.555 | 1.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3158766832
2 ^1Ag -108.2898666790
3 ^1Ag -108.2374158940
1 ^3Ag -108.3076563010
2 ^3Ag -108.2128935648
3 ^3Ag -108.1623305253
1 ^1B3u -108.6097472907
2 ^1B3u -108.2319931750
3 ^1B3u -108.1835119524
1 ^3B3u -108.7057353274
2 ^3B3u -108.3046638108
3 ^3B3u -108.2366598347
1 ^1B2u -108.6097472907
2 ^1B2u -108.2319931750
3 ^1B2u -108.1835119524
1 ^3B2u -108.7057353274
2 ^3B2u -108.3046638108
3 ^3B2u -108.2366598347
1 ^1B1g -108.3158786024
2 ^1B1g -108.1216916731
3 ^1B1g -108.1125398184
1 ^3B1g -108.3471518695
2 ^3B1g -108.2227012144
3 ^3B1g -108.1759568111
1 ^1B1u -108.6556565806
2 ^1B1u -108.4567043395
3 ^1B1u -108.3142989013
1 ^3B1u -108.7536767030
2 ^3B1u -108.7071557968
3 ^3B1u -108.3702339863
1 ^1B2g -108.7308072061
2 ^1B2g -108.2133653667
3 ^1B2g -108.1571312578
1 ^3B2g -108.7885828196
2 ^3B2g -108.2354037571
3 ^3B2g -108.2159689118
1 ^1B3g -108.7308072061
2 ^1B3g -108.2133653667
3 ^1B3g -108.1571312578
1 ^3B3g -108.7885828196
2 ^3B3g -108.2354037571
3 ^3B3g -108.2159689118
1 ^1Au -108.6668628680
2 ^1Au -108.6556565717
3 ^1Au -108.1227791300
1 ^3Au -108.7071629796
2 ^3Au -108.6768104680
3 ^3Au -108.2841691718
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1354.528 263.161
Date and time (Linux) : Wed Oct 9 09:11:12 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 35 seconds
Total wall time used in DALTON: 4 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 09:11:12 2019
Host name : nazare014.cluster
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