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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:25:57 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.95000000 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 0.9500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.077874 0.000000 1.000000 0.000000
IC 7.077874 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71402.65 MHz ( 2.381736 cm-1)
@ Nuclear repulsion energy : 25.789473684211 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
-15.723382 -1.394222 -0.453891
Huckel EHT eigenvalues for symmetry : 2
-0.667020
Huckel EHT eigenvalues for symmetry : 3
-0.667020
Huckel EHT eigenvalues for symmetry : 5
-15.705435 -0.804733 -0.195938
Huckel EHT eigenvalues for symmetry : 6
-0.350380
Huckel EHT eigenvalues for symmetry : 7
-0.350380
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:57 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.535106424 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006056
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.921083552 4.94D-01 -3.86D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990024
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.933310145 9.75D-02 -1.22D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.996221
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.934025310 1.68D-02 -7.15D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995763
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.934048038 1.48D-03 -2.27D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995865
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.934048210 1.06D-04 -1.72D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995860
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.934048211 1.19D-05 -6.43D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995861
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.934048211 1.39D-06 -1.46D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995861
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.934048211 3.04D-07 -2.56D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.934048210780 3.04D-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 -15.65915438 -1.54043959 -0.63374742 0.77736563 0.88538805
1.72924840 2.85983542 3.87265057
2 B3u -0.65130150 0.84232558 1.98666836
3 B2u -0.65130150 0.84232558 1.98666836
4 B1g 1.72924840
5 B1u -15.65288015 -0.74344514 0.61462839 1.23890857 1.71808840
2.36622803 3.57100464 4.32085940
6 B2g 0.22701723 1.07528583 3.10169225
7 B3g 0.22701723 1.07528583 3.10169225
8 Au 2.36622803
E(LUMO) : 0.22701723 au (symmetry 6)
- E(HOMO) : -0.63374742 au (symmetry 1)
------------------------------------------
gap : 0.86076465 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.934048210780
@ Nuclear repulsion: 25.789473684211
@ Electronic energy: -134.723521894991
@ Final gradient norm: 0.000000303810
Date and time (Linux) : Wed Oct 9 08:25:57 2019
Host name : nazare089.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 0.7069 -0.0198 -0.0085 0.2395 -0.3388 -0.0000 0.3483
2 N :s 0.0039 0.6556 0.1962 0.9021 -1.4663 -0.0000 0.7677
3 N :s -0.0001 -0.2119 0.2427 -0.8133 1.9592 0.0000 -1.0436
4 N :pz -0.0027 -0.3528 0.6665 -0.5071 -0.5677 -0.0000 -0.4357
5 N :pz 0.0017 0.1330 -0.1063 1.2084 0.6210 -0.0000 0.8425
6 N :dxx -0.0010 -0.0072 0.0042 0.0338 -0.1023 -0.3189 0.4149
7 N :dyy -0.0010 -0.0072 0.0042 0.0338 -0.1023 0.3189 0.4149
8 N :dzz -0.0003 0.0197 -0.0183 0.0749 -0.1273 0.0000 -0.3380
Orbital 8
1 N :s 0.4327
2 N :s 2.8271
3 N :s -0.8576
4 N :pz -0.1886
5 N :pz 0.1962
6 N :dxx -0.4366
7 N :dyy -0.4366
8 N :dzz -0.7163
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6414 -0.9017 0.4897
2 N :px -0.0618 1.0339 -0.3171
3 N :dxz -0.0497 0.1030 0.6002
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6414 -0.9017 0.4897
2 N :py -0.0618 1.0339 -0.3171
3 N :dyz -0.0497 0.1030 0.6002
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6379
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7084 -0.0013 0.0150 0.3690 -0.6017 0.0000 0.4651
2 N :s 0.0056 0.6225 -0.3405 1.1509 -2.5560 0.0000 1.8803
3 N :s -0.0027 0.0678 -4.8705 -4.6724 9.0911 -0.0000 1.8469
4 N :pz -0.0040 0.3444 -0.0081 0.8911 0.4449 -0.0000 -2.0519
5 N :pz 0.0022 -0.0339 3.0198 0.8295 -3.4244 0.0000 -0.4849
6 N :dxx -0.0008 0.0030 0.0097 0.0253 -0.1800 0.4026 -0.3065
7 N :dyy -0.0008 0.0030 0.0097 0.0253 -0.1800 -0.4026 -0.3065
8 N :dzz 0.0003 -0.0088 -0.0508 0.2234 0.1162 0.0000 0.7221
Orbital 8
1 N :s -0.2509
2 N :s 0.6551
3 N :s 4.5698
4 N :pz 0.7462
5 N :pz -1.8705
6 N :dxx -0.6492
7 N :dyy -0.6492
8 N :dzz -0.7219
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6110 1.0891 -0.5962
2 N :px 0.4877 -1.7241 -0.2486
3 N :dxz 0.0118 0.1100 1.2119
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6110 1.0891 -0.5962
2 N :py 0.4877 -1.7241 -0.2486
3 N :dyz 0.0118 0.1100 1.2119
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8052
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 08:25:57 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.2262756118162912
Iter. 1: Coupled cluster CC2 energy : -109.2262005533125091
Iter. 2: Coupled cluster CC2 energy : -109.2291804332311358
Iter. 3: Coupled cluster CC2 energy : -109.2295035284445106
Iter. 4: Coupled cluster CC2 energy : -109.2294902005409796
Iter. 5: Coupled cluster CC2 energy : -109.2294909317298846
Iter. 6: Coupled cluster CC2 energy : -109.2294910680826945
Iter. 7: Coupled cluster CC2 energy : -109.2294910582992173
CC2 energy converged to within 0.10D-07 is -109.229491058299
Final 2-norm of the CC vector function: 2.43080237D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9340482108
Total MP2 energy: -109.2262756118
Total CC2 energy: -109.2294910583
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9541744185 25.9644067040
2 0.9938700814 27.0445806403
3 1.0767524608 29.2999249099
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.275316639842146
@@ 1 2 -108.235620976879304
@@ 1 3 -108.152738597495897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9245 %
Double Excitation Contribution : 5.0755 %
||T1||/||T2|| : 4.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.932649 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.048282 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.103233 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.103238 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7271 %
Double Excitation Contribution : 4.2729 %
||T1||/||T2|| : 4.7332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.936829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.045988 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.054038 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.054037 |
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | 0.045147 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093516 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9323 %
Double Excitation Contribution : 5.0677 %
||T1||/||T2|| : 4.3281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.892459 |
| 2 2 | 1 1 | 16 | | 0.259643 |
| 3 3 | 1 1 | 18 | | 0.259574 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.046060 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.046055 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | -0.090552 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | -0.090549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045023
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8794327859 23.9305834235
2 0.9636685682 26.2227556595
3 1.0055315267 27.3619047082
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.350058272418025
@@ 1 2 -108.265822490132194
@@ 1 3 -108.223959531602972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2594 %
Double Excitation Contribution (+/-): 0.2099 % / 0.5307 %
||T1||/||T2|| : 11.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.402196 |
| 1 1 | 2 3 | 12 | | 0.318574 |
| 5 5 | 1 2 | 26 | | 0.836368 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.018982 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029809 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.018982 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7238 %
Double Excitation Contribution (+/-): 0.4274 % / 0.8488 %
||T1||/||T2|| : 8.7954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.846501 |
| 1 1 | 2 3 | 12 | | -0.351249 |
| 2 2 | 1 1 | 16 | | -0.218352 |
| 3 3 | 1 1 | 18 | | -0.218357 |
| 5 5 | 1 2 | 26 | | -0.207126 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.032944 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.032944 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041247 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7795 %
Double Excitation Contribution (+/-): 0.8340 % / 1.3865 %
||T1||/||T2|| : 6.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.323811 |
| 1 1 | 2 3 | 12 | | -0.644950 |
| 2 2 | 1 1 | 16 | | -0.341350 |
| 3 3 | 1 1 | 18 | | -0.341382 |
| 5 5 | 1 2 | 26 | | 0.460920 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.041503 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.048532 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.041501 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.048539 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.039254 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.039255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029803
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5602820270 15.2460495027
2 1.0039784060 27.3196421437
3 1.0728385111 29.1934209218
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.669209031296631
@@ 2 2 -108.225512652315587
@@ 2 3 -108.156652547160391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3611 %
Double Excitation Contribution : 5.6389 %
||T1||/||T2|| : 4.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.962941 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.138548 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.109758 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.051046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6925 %
Double Excitation Contribution : 4.3075 %
||T1||/||T2|| : 4.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.974943 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.061614 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.049892 |
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.046469 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.083793 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.084494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0975 %
Double Excitation Contribution : 1.9025 %
||T1||/||T2|| : 7.1807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.979415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.051430 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.035593 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.028754 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.027745 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.035638 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.033961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027586
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4542384689 12.3604575001
2 0.9789817444 26.6394483807
3 1.0330145250 28.1097551352
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.775252589402882
@@ 2 2 -108.250509313925335
@@ 2 3 -108.196476533262512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8183 %
Double Excitation Contribution (+/-): 0.3062 % / 0.8754 %
||T1||/||T2|| : 9.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.983789 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.035996 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.036033 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049446 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.024222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.3932 % / 0.8795 %
||T1||/||T2|| : 8.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.962022 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.032889 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.028114 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.026496 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039378 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4973 %
Double Excitation Contribution (+/-): 0.1161 % / 0.3866 %
||T1||/||T2|| : 14.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.959153 |
| 1 2 | 2 1 | 8 | | -0.199827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.017049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014180
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5602820270 15.2460495027
2 1.0039784060 27.3196421437
3 1.0728385111 29.1934209218
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.669209031296631
@@ 3 2 -108.225512652315558
@@ 3 3 -108.156652547160391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3611 %
Double Excitation Contribution : 5.6389 %
||T1||/||T2|| : 4.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.962941 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.109758 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138548 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.051046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194279
Printed all double excitations greater than 0.047493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6925 %
Double Excitation Contribution : 4.3075 %
||T1||/||T2|| : 4.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.974943 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.049892 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.061614 |
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.046469 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.084494 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.083793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0975 %
Double Excitation Contribution : 1.9025 %
||T1||/||T2|| : 7.1807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.979415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.051430 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.028754 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.035593 |
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.027745 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.033961 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.035638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027586
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4542384689 12.3604575001
2 0.9789817444 26.6394483807
3 1.0330145250 28.1097551352
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.775252589402896
@@ 3 2 -108.250509313925320
@@ 3 3 -108.196476533262512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8183 %
Double Excitation Contribution (+/-): 0.3062 % / 0.8754 %
||T1||/||T2|| : 9.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.983789 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049446 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.035996 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.024222 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.036033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.3932 % / 0.8795 %
||T1||/||T2|| : 8.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.962022 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.032889 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.028114 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.026496 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039412 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4973 %
Double Excitation Contribution (+/-): 0.1161 % / 0.3866 %
||T1||/||T2|| : 14.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.959153 |
| 1 3 | 2 1 | 9 | | -0.199827 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.017049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.739
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0804396451 29.4002582992
2 1.0835081756 29.4837572609
3 1.7027470619 46.3341045130
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.149051413173424
@@ 4 2 -108.145982882698348
@@ 4 3 -107.526743996427030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1133 %
Double Excitation Contribution : 2.8867 %
||T1||/||T2|| : 5.8001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.696724 |
| 3 2 | 1 1 | 4 | | 0.696724 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.042479 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.051052 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.051052 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.042479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197092
Printed all double excitations greater than 0.033981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3821 %
Double Excitation Contribution : 2.6179 %
||T1||/||T2|| : 6.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.697717 |
| 3 2 | 1 1 | 4 | | 0.697717 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.042574 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.045598 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.045598 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.042574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2771 %
Double Excitation Contribution : 87.7229 %
||T1||/||T2|| : 0.3741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.350069 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.934004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.070077
Printed all double excitations greater than 0.187321
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0575526211 28.7774706958
2 1.0838606673 29.4933490492
3 1.7215292951 46.8451950778
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.171938437169885
@@ 4 2 -108.145630390955091
@@ 4 3 -107.507961763193492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2990 %
Double Excitation Contribution (+/-): 0.1287 % / 0.5723 %
||T1||/||T2|| : 11.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704544 |
| 3 2 | 1 1 | 4 | | 0.704544 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.018348 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.022611 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.022611 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.018348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1877 %
Double Excitation Contribution (+/-): 0.1346 % / 0.6777 %
||T1||/||T2|| : 11.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.704158 |
| 3 2 | 1 1 | 4 | | 0.704158 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.018675 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.025824 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.025824 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.018675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8452 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 3 3 | 7 7 | (-) 730 | 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: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4807931306 13.0830466010
2 0.6904422030 18.7878880612
3 0.8457339789 23.0135922403
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.748697927745326
@@ 5 2 -108.539048855275723
@@ 5 3 -108.383757079362184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2052 %
Double Excitation Contribution : 1.7948 %
||T1||/||T2|| : 7.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.695713 |
| 7 3 | 1 1 | 22 | | 0.695713 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.030286 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.031370 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.031370 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030286 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.028689 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.035876 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.028689 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.035876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution : 2.0969 %
||T1||/||T2|| : 6.8329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.678046 |
| 7 3 | 1 1 | 22 | | 0.678046 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030166 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.031341 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.031341 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030166 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.032042 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.037235 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.032042 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.037235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution : 4.3663 %
||T1||/||T2|| : 4.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.973913 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.055515 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.048811 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089919 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041791
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3776868053 10.2773807713
2 0.4221433232 11.4871041585
3 0.7988685077 21.7383178951
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.851804252954722
@@ 5 2 -108.807347735125717
@@ 5 3 -108.430622550640422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6125 %
Double Excitation Contribution (+/-): 0.1230 % / 0.2645 %
||T1||/||T2|| : 16.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694316 |
| 7 3 | 1 1 | 22 | | 0.694316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004420 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004903 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004420 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004903 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003337 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003337 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004031 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003385 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.002765 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004829 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011479 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004212 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009748 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004474 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002519 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005485 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003109 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.002808 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003271 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003383 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004612 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006626 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003422 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003266 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004031 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003385 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.002765 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004829 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.002519 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003271 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003383 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004612 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006626 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010377 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009748 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003634 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003266 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003422 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009867 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004474 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011479 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004212 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005485 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003109 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002808 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004576 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004221 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004576 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004221 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002868 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009047 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002902 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009047 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004585 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003331 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002949 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003887 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003941 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002567 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004426 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005368 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005368 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005795 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002991 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.002805 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003959 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003343 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004338 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004138 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.006698 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002981 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003105 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002820 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008504 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008504 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002786 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003019 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002820 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007898 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003833 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009047 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002868 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009047 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002902 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004585 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003331 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002949 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005368 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003887 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003941 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002567 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004426 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005368 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002820 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005795 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002805 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004138 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006698 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003343 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004338 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003105 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003959 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008504 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002981 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002991 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002820 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007898 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008504 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002786 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003019 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003833 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003385 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003385 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010377 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003634 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.002490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5927 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3054 %
||T1||/||T2|| : 15.6365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.697077 |
| 7 3 | 1 1 | 22 | | 0.697077 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004222 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005100 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004222 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005100 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003326 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003326 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004101 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003665 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003152 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004970 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011683 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.004241 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011671 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003329 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002649 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005165 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003443 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.002814 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003376 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003488 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004873 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006568 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003504 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.012188 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004141 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002693 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004101 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003665 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003152 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004970 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.002649 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003376 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003488 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004873 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006568 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.012188 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002693 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009183 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003561 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004141 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003504 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005586 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011671 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011683 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004241 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003329 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005165 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003443 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002814 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004385 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004186 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004385 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004186 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002996 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009101 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002994 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004421 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004785 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003467 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002988 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003952 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004013 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002649 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004489 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005215 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005892 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.002988 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.002820 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004265 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003775 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003253 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004198 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003127 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004734 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004087 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007585 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003360 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002949 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002653 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003745 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008209 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.002841 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003034 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002867 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003874 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.002577 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003779 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004421 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002996 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009101 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002994 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004785 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003467 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002988 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003952 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004013 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002649 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004489 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005215 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002867 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004265 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005892 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | 0.002729 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003775 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002820 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003253 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003874 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.002577 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004087 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007585 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003127 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004734 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002949 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004198 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003360 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002988 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002653 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003745 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008209 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002841 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003034 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003779 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004461 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004836 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002838 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002623 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004006 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004593 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004461 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004836 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002838 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002623 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009183 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003561 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005586 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004006 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.002553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8275 %
Double Excitation Contribution (+/-): 0.3753 % / 0.7972 %
||T1||/||T2|| : 9.1807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.969274 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040258 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040258 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.027396 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.027396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021657
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4097753497 11.1505544793
2 0.9491465252 25.8275907684
3 1.1003391951 29.9417525995
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.819715708642562
@@ 6 2 -108.280344533113620
@@ 6 3 -108.129151863186195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0565 %
Double Excitation Contribution : 3.9435 %
||T1||/||T2|| : 4.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.971019 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054117 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.110431 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0635 %
Double Excitation Contribution : 2.9365 %
||T1||/||T2|| : 5.7492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.980995 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.037534 |
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.045751 |
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.040720 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.044252 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.044498 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.042160 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.059905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7000 %
Double Excitation Contribution : 5.3000 %
||T1||/||T2|| : 4.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.952150 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | 0.057829 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.093497 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.056455 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092322 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046044
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3538863318 9.6297369424
2 0.9224779688 25.1019024340
3 1.0815850957 29.4314275943
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.875604726458661
@@ 6 2 -108.307013089508175
@@ 6 3 -108.147905962619063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0358 %
Double Excitation Contribution (+/-): 0.2840 % / 0.6802 %
||T1||/||T2|| : 10.1347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.985114 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030818 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042370 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2017 %
Double Excitation Contribution (+/-): 0.2101 % / 0.5882 %
||T1||/||T2|| : 11.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.975271 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.019158 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.021261 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.023537 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.020200 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.018664 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.020330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7042 %
Double Excitation Contribution (+/-): 0.3664 % / 0.9293 %
||T1||/||T2|| : 8.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.953354 |
| 6 1 | 2 3 | 8 | | -0.249482 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.033835 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.039817 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.028738 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.041021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022767
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4097753497 11.1505544793
2 0.9491465252 25.8275907684
3 1.1003391951 29.9417525995
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.819715708642548
@@ 7 2 -108.280344533113620
@@ 7 3 -108.129151863186166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0565 %
Double Excitation Contribution : 3.9435 %
||T1||/||T2|| : 4.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.971019 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054117 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.110431 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0635 %
Double Excitation Contribution : 2.9365 %
||T1||/||T2|| : 5.7492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.980995 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.037534 |
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.045751 |
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.040720 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.044252 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.042160 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.044498 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.059905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7000 %
Double Excitation Contribution : 5.3000 %
||T1||/||T2|| : 4.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.952150 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.093497 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.056455 |
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | 0.057829 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092322 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046044
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3538863318 9.6297369424
2 0.9224779688 25.1019024340
3 1.0815850957 29.4314275943
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.875604726458647
@@ 7 2 -108.307013089508189
@@ 7 3 -108.147905962619035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0358 %
Double Excitation Contribution (+/-): 0.2840 % / 0.6802 %
||T1||/||T2|| : 10.1347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.985114 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030818 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030729 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2017 %
Double Excitation Contribution (+/-): 0.2101 % / 0.5882 %
||T1||/||T2|| : 11.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.975271 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.019158 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.021261 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.020330 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.020200 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.023537 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.018664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7042 %
Double Excitation Contribution (+/-): 0.3664 % / 0.9293 %
||T1||/||T2|| : 8.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.953354 |
| 7 1 | 2 3 | 8 | | -0.249482 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.033835 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.039817 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.028738 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.041021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022767
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4624085052 12.5827754973
2 0.4807930348 13.0830439955
3 1.2894303670 35.0871851274
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.767082553084862
@@ 8 2 -108.748698023497454
@@ 8 3 -107.940060691336299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5771 %
Double Excitation Contribution : 1.4229 %
||T1||/||T2|| : 8.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695712 |
| 7 2 | 1 1 | 4 | | -0.695706 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006578 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006578 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008331 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010256 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008330 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010255 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009734 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005310 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.013309 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.015665 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010281 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.019993 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009256 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011932 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007637 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.011098 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008526 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007637 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009732 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005309 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010278 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.019996 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.013312 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.015663 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009257 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.011099 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008526 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011931 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.008766 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008410 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.008766 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008410 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.018974 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005199 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.018973 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010012 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005045 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.006155 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.011254 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008042 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008207 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.005496 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009277 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.011254 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008500 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007603 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006380 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006380 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005712 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005142 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008499 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007603 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.017455 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.004879 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.005143 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.017455 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.005712 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007791 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005199 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.018973 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.018973 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010010 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005046 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.006155 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008042 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008206 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.005496 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009277 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.011254 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.011254 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.005712 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008499 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007603 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007603 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.005142 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008499 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.004879 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.017455 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006380 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006380 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005712 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005143 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.017455 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007791 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009733 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008542 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006891 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009257 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007156 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.010329 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013364 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005310 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006949 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.005349 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015983 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010609 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006917 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.005788 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011572 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011221 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.005046 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016816 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005310 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008542 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006890 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011574 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009733 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011220 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.010331 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006951 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.005349 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016816 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010610 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006917 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.005789 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.005046 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009256 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015983 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007157 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.004771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2051 %
Double Excitation Contribution : 1.7949 %
||T1||/||T2|| : 7.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695712 |
| 7 2 | 1 1 | 4 | | 0.695714 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.028687 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035882 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.028687 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1199 %
Double Excitation Contribution : 4.8801 %
||T1||/||T2|| : 4.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.684965 |
| 7 2 | 2 1 | 5 | | 0.685033 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.057899 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.069463 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.069469 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.057894 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.056333 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.047962 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.056330 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.047958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044182
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4221442477 11.4871293158
2 0.4594738774 12.5029202132
3 1.2727305165 34.6327590809
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.807346810615201
@@ 8 2 -108.770017180869999
@@ 8 3 -107.956760541775779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5927 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3054 %
||T1||/||T2|| : 15.6373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697067 |
| 7 2 | 1 1 | 4 | | 0.697086 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003326 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003325 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004222 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005101 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004221 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005101 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003667 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005996 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007208 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.006957 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008703 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004124 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003526 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.005775 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004119 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003526 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003667 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009182 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.006959 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005586 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008703 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005995 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007208 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.005776 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003561 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004119 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004123 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004385 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004187 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004384 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004187 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009102 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.002995 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004421 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002994 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004783 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003467 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002987 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005215 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003951 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004014 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002648 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004489 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005893 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002988 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.002821 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003253 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.002867 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.003876 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.002578 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004265 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003776 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004198 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004006 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003126 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004733 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004086 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.007585 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003359 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002949 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008209 |
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.002841 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003034 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002652 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003744 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003780 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.002995 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004421 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002994 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009102 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004782 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003467 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002987 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003952 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004014 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002648 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004490 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005215 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002652 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004265 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005893 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | -0.002729 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003775 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003745 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004087 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.007585 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003126 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004733 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002948 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008209 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003359 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002989 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.002821 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003253 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004197 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.002867 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.002578 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.003875 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004006 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003034 |
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.002841 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003779 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004461 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004837 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003985 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003390 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.004593 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003376 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003487 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003152 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.004968 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004872 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006567 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002837 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002623 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003327 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.002649 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006199 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005164 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003443 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.002815 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004100 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006422 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004040 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008273 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002837 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002623 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004100 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009182 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003988 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005585 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003389 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006424 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004460 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004836 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004039 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003153 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.004969 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003328 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.002649 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008273 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003561 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005164 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003443 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.002814 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004593 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006199 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003376 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003487 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004872 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.002553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4423 %
Double Excitation Contribution (+/-): 0.1269 % / 0.4308 %
||T1||/||T2|| : 13.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698686 |
| 7 2 | 1 1 | 4 | | -0.698639 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017606 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8034 %
Double Excitation Contribution (+/-): 0.1938 % / 1.0028 %
||T1||/||T2|| : 9.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.694879 |
| 7 2 | 2 1 | 5 | | 0.694850 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.023892 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.029654 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.029652 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.023894 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.022735 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.022740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021878
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2294910582992173
Iter. 1: Coupled cluster CCSD energy : -109.2264280040136271
Iter. 2: Coupled cluster CCSD energy : -109.2329077428001938
Iter. 3: Coupled cluster CCSD energy : -109.2336581144914049
Iter. 4: Coupled cluster CCSD energy : -109.2339326861502258
Iter. 5: Coupled cluster CCSD energy : -109.2339699792539278
Iter. 6: Coupled cluster CCSD energy : -109.2339721257822163
Iter. 7: Coupled cluster CCSD energy : -109.2339730960773636
Iter. 8: Coupled cluster CCSD energy : -109.2339730784593002
Iter. 9: Coupled cluster CCSD energy : -109.2339730590552165
Iter. 10: Coupled cluster CCSD energy : -109.2339730499867159
CCSD energy converged to within 0.10D-07 is -109.233973049987
Final 2-norm of the CC vector function: 2.48200818D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2294910583
Total CCSD energy: -109.2339730500
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9036674129 24.5900411696
2 0.9087851061 24.7293006858
3 0.9576516167 26.0590260823
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.330305637118997
@@ 1 2 -108.325187943906812
@@ 1 3 -108.276321433250985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8976 %
Double Excitation Contribution : 75.1024 %
||T1||/||T2|| : 0.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.474134 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.259969 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.259969 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.448628 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.448629 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.290278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.099795
Printed all double excitations greater than 0.173323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4869 %
Double Excitation Contribution : 96.5131 %
||T1||/||T2|| : 0.1901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.086324 |
| 1 1 | 2 3 | 12 | | 0.095570 |
| 2 2 | 1 1 | 16 | | -0.090707 |
| 3 3 | 1 1 | 18 | | -0.090701 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.327313 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.327311 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.285632 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.285639 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.669790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.037347
Printed all double excitations greater than 0.196482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4283 %
Double Excitation Contribution : 14.5717 %
||T1||/||T2|| : 2.4213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.297050 |
| 2 2 | 1 1 | 16 | | -0.202872 |
| 3 3 | 1 1 | 18 | | -0.202867 |
| 5 5 | 1 2 | 26 | | 0.823604 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.091097 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.091096 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.138597 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.138597 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.173589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.184855
Printed all double excitations greater than 0.076346
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8745329513 23.7972521418
2 0.9615852237 26.1660649725
3 1.0080254027 27.4297665258
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.359440098696581
@@ 1 2 -108.272387826293425
@@ 1 3 -108.225947647302476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.1418 % / 1.0784 %
||T1||/||T2|| : 8.9976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.416534 |
| 1 1 | 2 3 | 12 | | 0.337241 |
| 5 5 | 1 2 | 26 | | 0.820017 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033939 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033939 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.036900 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.036900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5589 %
Double Excitation Contribution (+/-): 0.3587 % / 1.0824 %
||T1||/||T2|| : 8.2698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.802640 |
| 1 1 | 2 3 | 12 | | -0.420421 |
| 2 2 | 1 1 | 16 | | -0.250840 |
| 3 3 | 1 1 | 18 | | -0.250842 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024727 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024727 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042384 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5986 %
Double Excitation Contribution (+/-): 1.0787 % / 1.3227 %
||T1||/||T2|| : 6.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.390213 |
| 1 1 | 2 3 | 12 | | -0.272174 |
| 2 2 | 1 1 | 16 | | -0.536368 |
| 3 3 | 1 1 | 18 | | -0.536390 |
| 5 5 | 1 2 | 26 | | 0.408029 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.036299 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.036299 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.077159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030993
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5451198782 14.8334664460
2 0.9478924867 25.7934666447
3 0.9989001342 27.1814553395
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.688853171792687
@@ 2 2 -108.286080563310605
@@ 2 3 -108.235072915771738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5826 %
Double Excitation Contribution : 11.4174 %
||T1||/||T2|| : 2.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.932424 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.233990 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.134220 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.098422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188237
Printed all double excitations greater than 0.067579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1703 %
Double Excitation Contribution : 84.8297 %
||T1||/||T2|| : 0.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.317433 |
| 6 5 | 1 2 | 16 | | 0.213721 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.594670 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.627542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.077898
Printed all double excitations greater than 0.184206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0952 %
Double Excitation Contribution : 25.9048 %
||T1||/||T2|| : 1.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.854818 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.369098 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.242896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.172157
Printed all double excitations greater than 0.101793
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4488597611 12.2140954160
2 0.8685836186 23.6353625655
3 0.9471003677 25.7719119900
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.785113288874470
@@ 2 2 -108.365389431338144
@@ 2 3 -108.286872682318545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3346 %
Double Excitation Contribution (+/-): 0.2260 % / 1.4394 %
||T1||/||T2|| : 7.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980936 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039436 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.033966 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.070723 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026179 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.034188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4499 %
Double Excitation Contribution (+/-): 16.3329 % / 76.2172 %
||T1||/||T2|| : 0.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.257030 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.564572 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.390288 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.618450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.054589
Printed all double excitations greater than 0.192406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8603 %
Double Excitation Contribution (+/-): 35.4870 % / 59.6527 %
||T1||/||T2|| : 0.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.146701 |
| 6 5 | 1 2 | 16 | | 0.152610 |
| 6 5 | 2 2 | 17 | | 0.051044 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.575895 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.567291 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.478194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.044092
Printed all double excitations greater than 0.195079
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5451198782 14.8334664460
2 0.9478924867 25.7934666447
3 0.9989001342 27.1814553395
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.688853171792687
@@ 3 2 -108.286080563310605
@@ 3 3 -108.235072915771724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5826 %
Double Excitation Contribution : 11.4174 %
||T1||/||T2|| : 2.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.932424 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.134220 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.233990 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.098422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188237
Printed all double excitations greater than 0.067579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1703 %
Double Excitation Contribution : 84.8297 %
||T1||/||T2|| : 0.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.317433 |
| 7 5 | 1 2 | 16 | | 0.213721 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.594670 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.627542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.077898
Printed all double excitations greater than 0.184206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0952 %
Double Excitation Contribution : 25.9048 %
||T1||/||T2|| : 1.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.854818 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.242896 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.369098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.172157
Printed all double excitations greater than 0.101793
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4488597611 12.2140954160
2 0.8685836186 23.6353625655
3 0.9471003677 25.7719119900
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.785113288874484
@@ 3 2 -108.365389431338130
@@ 3 3 -108.286872682318545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3346 %
Double Excitation Contribution (+/-): 0.2260 % / 1.4394 %
||T1||/||T2|| : 7.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980936 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.070723 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039436 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026179 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.033966 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.034188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4499 %
Double Excitation Contribution (+/-): 16.3329 % / 76.2172 %
||T1||/||T2|| : 0.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.257030 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.564572 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.390288 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.618450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.054589
Printed all double excitations greater than 0.192406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8603 %
Double Excitation Contribution (+/-): 35.4870 % / 59.6527 %
||T1||/||T2|| : 0.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.146701 |
| 7 5 | 1 2 | 16 | | 0.152610 |
| 7 5 | 2 2 | 17 | | 0.051044 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.567291 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.575895 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.478194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.044092
Printed all double excitations greater than 0.195079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8866154587 24.1260338927
2 1.0300011233 28.0277563027
3 1.0489764214 28.5441004298
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.347357591303592
@@ 4 2 -108.203971926689206
@@ 4 3 -108.184996628589715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3334 %
Double Excitation Contribution : 99.6666 %
||T1||/||T2|| : 0.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.050408 |
| 8 5 | 1 2 | 9 | | 0.027293 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.450285 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.868696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.011549
Printed all double excitations greater than 0.199666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7221 %
Double Excitation Contribution : 39.2779 %
||T1||/||T2|| : 1.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.549181 |
| 3 2 | 1 1 | 4 | | 0.549181 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.321693 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.234346 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.321693 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.234346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.155849
Printed all double excitations greater than 0.125344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6197 %
Double Excitation Contribution : 21.3803 %
||T1||/||T2|| : 1.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.626197 |
| 3 2 | 1 1 | 4 | | 0.626197 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.197825 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.197825 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.197825 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.197825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.177336
Printed all double excitations greater than 0.092478
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8570704318 23.3220728154
2 0.9120954644 24.8193801192
3 0.9685632056 26.3559455196
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.376902618161935
@@ 4 2 -108.321877585539667
@@ 4 3 -108.265409844374005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.5837 % / 99.4158 %
||T1||/||T2|| : 0.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.000847 |
| 2 3 | 2 1 | 7 | | 0.001219 |
| 3 2 | 1 1 | 4 | | -0.000847 |
| 3 2 | 2 1 | 5 | | -0.001219 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.442827 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.869586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.000420
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8543 %
Double Excitation Contribution (+/-): 0.0713 % / 98.0744 %
||T1||/||T2|| : 0.1375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.095082 |
| 3 2 | 1 1 | 4 | | -0.095082 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.499482 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.456935 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.499482 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.456935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.027235
Printed all double excitations greater than 0.198137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0565 %
Double Excitation Contribution (+/-): 0.2135 % / 90.7300 %
||T1||/||T2|| : 0.3156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.210315 |
| 3 2 | 1 1 | 4 | | -0.210315 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.504553 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.409504 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.504553 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.409504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.060188
Printed all double excitations greater than 0.190729
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4714212929 12.8280259249
2 0.6914882830 18.8163533467
3 0.8476911145 23.0668486089
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.762551757121784
@@ 5 2 -108.542484766938955
@@ 5 3 -108.386281935454278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8546 %
Double Excitation Contribution : 3.1454 %
||T1||/||T2|| : 5.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690554 |
| 7 3 | 1 1 | 22 | | 0.690554 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.038120 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037042 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037042 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.038120 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.040903 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064980 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040903 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0127 %
Double Excitation Contribution : 2.9873 %
||T1||/||T2|| : 5.6987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.672719 |
| 7 3 | 1 1 | 22 | | 0.672719 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.044030 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057504 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.044030 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2870 %
Double Excitation Contribution : 5.7130 %
||T1||/||T2|| : 4.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.963896 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.074393 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.048438 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.048122 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087894 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087894 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.049396 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.049396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047804
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3660187449 9.9598766951
2 0.4148863153 11.2896309289
3 0.7951967685 21.6384047903
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.867954305103694
@@ 5 2 -108.819086734692689
@@ 5 3 -108.438776281480969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5152 %
Double Excitation Contribution (+/-): 0.1256 % / 0.3593 %
||T1||/||T2|| : 14.3268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693699 |
| 7 3 | 1 1 | 22 | | 0.693699 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.002890 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.002890 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004647 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005065 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004647 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005065 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.002869 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.002869 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003674 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003674 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003858 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003396 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004990 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010065 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007790 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006402 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004047 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003106 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003190 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003515 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005401 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008068 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003001 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003858 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003396 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004990 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003190 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003515 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005401 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008068 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010386 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007790 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003461 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003001 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010290 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010065 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006402 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004047 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003106 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005222 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004590 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005222 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004590 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003227 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010850 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003418 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010850 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002804 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002804 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005552 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003296 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003283 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004049 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003965 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003422 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004239 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004554 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002975 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005165 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007297 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003156 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007297 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005718 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002905 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.002801 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003030 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005624 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003973 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005160 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003015 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011234 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003576 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004332 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003432 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003164 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010639 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010639 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002787 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003164 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007913 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005142 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010850 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003227 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010850 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003418 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002804 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005552 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003296 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003283 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004049 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007297 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003965 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004239 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004554 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002975 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005165 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002804 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003422 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007297 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003156 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003030 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003164 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005718 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.002801 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011234 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003973 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005160 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003432 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005624 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003015 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010639 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003576 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004332 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002905 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003164 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007913 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010639 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002787 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005142 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003396 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003396 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010386 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003461 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.002785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4838 %
Double Excitation Contribution (+/-): 0.0863 % / 0.4299 %
||T1||/||T2|| : 13.8825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.696427 |
| 7 3 | 1 1 | 22 | | 0.696427 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004534 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005133 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004534 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005133 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003886 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003886 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004256 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003622 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005718 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.009903 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.003692 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013477 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003658 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003160 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006005 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004334 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003174 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003378 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003321 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005211 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008024 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002929 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013600 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004349 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003184 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004256 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003622 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005718 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003378 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003321 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005211 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008024 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003132 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013600 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003184 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006027 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.003692 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004349 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002929 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003815 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013477 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009903 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003658 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003160 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006005 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004334 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003174 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005058 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004432 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005058 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004432 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003242 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011073 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003479 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004568 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005495 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003485 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003599 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003924 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003609 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004364 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004639 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003037 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005140 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007233 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003180 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005601 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003028 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005209 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004453 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003967 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005777 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003550 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005404 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002990 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003264 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011816 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003626 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004424 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003163 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003016 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003730 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010426 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003377 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004125 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005057 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004568 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003242 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011073 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003479 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005495 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003485 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003599 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003924 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004364 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004639 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003037 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005140 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003609 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007233 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003180 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003028 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003377 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005209 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005601 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004453 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003967 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004125 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003264 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011816 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003550 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005404 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003163 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005777 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002990 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003626 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004424 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003016 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003730 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010426 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005057 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004630 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006481 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003199 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004240 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003882 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003988 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006747 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003436 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004630 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006481 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003199 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004240 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006027 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003882 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003132 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003436 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003815 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003988 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0105 %
Double Excitation Contribution (+/-): 0.2511 % / 1.7384 %
||T1||/||T2|| : 7.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.961419 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040656 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040656 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.054784 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.028442 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.054784 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.028442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028210
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4073641783 11.0849431702
2 0.9339192915 25.4132366618
3 1.0167445786 27.6670273725
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.826608871644410
@@ 6 2 -108.300053758499587
@@ 6 3 -108.217228471357743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4006 %
Double Excitation Contribution : 5.5994 %
||T1||/||T2|| : 4.1060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.962607 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.051335 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.148735 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093365 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1019 %
Double Excitation Contribution : 6.8981 %
||T1||/||T2|| : 3.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.954674 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.054166 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.118546 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.079069 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.086447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192979
Printed all double excitations greater than 0.052529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3999 %
Double Excitation Contribution : 59.6001 %
||T1||/||T2|| : 0.8233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.215914 |
| 5 2 | 1 1 | 10 | | 0.166183 |
| 6 1 | 1 2 | 4 | | -0.549668 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.553622 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.170418 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.449489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.127122
Printed all double excitations greater than 0.154402
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3514302409 9.5629033089
2 0.9090166364 24.7356009459
3 0.9691579522 26.3721293969
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.882542809058464
@@ 6 2 -108.324956413601058
@@ 6 3 -108.264815097808366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8394 %
Double Excitation Contribution (+/-): 0.2239 % / 0.9368 %
||T1||/||T2|| : 9.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.983594 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031372 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053093 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029197 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0674 %
Double Excitation Contribution (+/-): 0.2342 % / 1.6984 %
||T1||/||T2|| : 7.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.972130 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.065247 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.028217 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.051252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5320 %
Double Excitation Contribution (+/-): 11.0858 % / 62.3822 %
||T1||/||T2|| : 0.6009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.225563 |
| 5 2 | 1 1 | 10 | | 0.112035 |
| 6 1 | 1 2 | 4 | | -0.433895 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.455203 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.320948 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.599180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.103018
Printed all double excitations greater than 0.171427
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4073641783 11.0849431702
2 0.9339192915 25.4132366618
3 1.0167445786 27.6670273725
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.826608871644396
@@ 7 2 -108.300053758499587
@@ 7 3 -108.217228471357728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4006 %
Double Excitation Contribution : 5.5994 %
||T1||/||T2|| : 4.1060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.962607 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.051335 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.148735 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093365 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1019 %
Double Excitation Contribution : 6.8981 %
||T1||/||T2|| : 3.6738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.954674 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.054166 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.118546 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.079069 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.086447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192979
Printed all double excitations greater than 0.052529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3999 %
Double Excitation Contribution : 59.6001 %
||T1||/||T2|| : 0.8233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.215914 |
| 5 3 | 1 1 | 11 | | 0.166183 |
| 7 1 | 1 2 | 4 | | -0.549668 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.553622 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.170418 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.449489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.127122
Printed all double excitations greater than 0.154402
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3514302409 9.5629033089
2 0.9090166364 24.7356009459
3 0.9691579522 26.3721293969
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.882542809058464
@@ 7 2 -108.324956413601058
@@ 7 3 -108.264815097808366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8394 %
Double Excitation Contribution (+/-): 0.2239 % / 0.9368 %
||T1||/||T2|| : 9.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.983594 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031372 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029197 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053093 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0674 %
Double Excitation Contribution (+/-): 0.2342 % / 1.6984 %
||T1||/||T2|| : 7.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.972130 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.065247 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.028217 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.051252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5320 %
Double Excitation Contribution (+/-): 11.0858 % / 62.3822 %
||T1||/||T2|| : 0.6009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.225563 |
| 5 3 | 1 1 | 11 | | 0.112035 |
| 7 1 | 1 2 | 4 | | -0.433895 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.455203 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.320948 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.599180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.103018
Printed all double excitations greater than 0.171427
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4574800217 12.4486646380
2 0.4714211646 12.8280224338
3 1.1023445245 29.9963203869
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.776493028319095
@@ 8 2 -108.762551885418375
@@ 8 3 -108.131628525524761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0379 %
Double Excitation Contribution : 1.9621 %
||T1||/||T2|| : 7.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693548 |
| 7 2 | 1 1 | 4 | | -0.693551 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007181 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007181 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008677 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009894 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008676 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009894 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012534 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008549 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.016159 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014986 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.011230 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021198 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013615 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014840 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007187 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013057 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008302 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007187 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012533 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008549 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.011230 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021199 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.016160 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014986 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013615 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013057 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008302 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014840 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009694 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008556 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009694 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008556 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021556 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005896 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021556 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010606 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007072 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008259 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014484 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006164 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008623 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009499 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006202 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009964 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014484 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010446 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005779 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009083 |
| 6 1 1 3 | 1 4 1 1 | 1 11 | 507 | 0.005693 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007882 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007882 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006372 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010446 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009083 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021443 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006283 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021443 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006372 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010710 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005896 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021556 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021556 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010607 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007072 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008259 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006164 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008623 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009499 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006202 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009964 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014484 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014484 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006372 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010446 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005779 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009083 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009083 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010446 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006283 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021443 |
| 3 1 5 2 | 1 5 2 1 | 19 11 | 885 | -0.005693 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007882 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007882 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006372 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021443 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010710 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012533 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011824 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013615 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006547 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.012083 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015804 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008549 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.007932 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018383 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012002 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008170 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006467 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005925 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018037 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005840 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020166 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008549 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011824 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005925 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012533 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018037 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.012083 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.007933 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020166 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012003 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008170 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006467 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005840 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013615 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018383 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006547 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.005603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8545 %
Double Excitation Contribution : 3.1455 %
||T1||/||T2|| : 5.5490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690555 |
| 7 2 | 1 1 | 4 | | 0.690555 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.040903 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064983 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.040903 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0230 %
Double Excitation Contribution : 99.9770 %
||T1||/||T2|| : 0.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.008550 |
| 6 3 | 2 1 | 8 | | -0.006479 |
| 7 2 | 1 1 | 4 | | -0.008550 |
| 7 2 | 2 1 | 5 | | 0.006479 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683132 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.003034
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4148863000 11.2896305127
2 0.4483854388 12.2011884496
3 0.9228164702 25.1111135272
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.819086749989296
@@ 8 2 -108.785587611177348
@@ 8 3 -108.311156579738139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4838 %
Double Excitation Contribution (+/-): 0.0863 % / 0.4299 %
||T1||/||T2|| : 13.8825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696426 |
| 7 2 | 1 1 | 4 | | 0.696427 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003886 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003886 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004535 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005132 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004534 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005132 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003622 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005291 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006654 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008304 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008552 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003979 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003279 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007100 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003999 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003279 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003622 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006027 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008305 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003815 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008552 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005291 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006654 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003132 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007100 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003999 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003979 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005058 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004432 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005058 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004432 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011073 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003242 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004568 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003479 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005494 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003485 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003599 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007233 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003924 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004364 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004639 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003037 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005140 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003609 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003179 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003028 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005601 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003967 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003377 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004125 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005209 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004453 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005777 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.003988 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003550 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005404 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002990 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003264 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011815 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003626 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004423 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003163 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010426 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003016 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003730 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005057 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003242 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004568 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003479 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011073 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005495 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003485 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003599 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003923 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003609 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004364 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004639 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003037 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005140 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003179 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007233 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003016 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005209 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005601 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004453 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003028 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003730 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003265 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011814 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003550 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005404 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003163 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002990 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010426 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003625 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004423 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003967 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005777 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003377 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004125 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.003988 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005057 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004630 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006481 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005440 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006747 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003378 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003321 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.005717 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005211 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008025 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003199 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004241 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003657 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006184 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006005 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004334 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003174 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004257 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005480 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006308 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003160 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009936 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003199 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004241 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004257 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006027 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003815 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005440 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005479 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004630 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006481 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006308 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.005717 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003656 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003132 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009936 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006005 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004334 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003174 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003160 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006747 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006184 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003378 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003321 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005211 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0985 %
Double Excitation Contribution (+/-): 0.1090 % / 0.7925 %
||T1||/||T2|| : 10.4843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697067 |
| 7 2 | 1 1 | 4 | | -0.697067 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020743 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.032926 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020743 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.032926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5186 %
Double Excitation Contribution (+/-): 0.3796 % / 98.1019 %
||T1||/||T2|| : 0.1242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.076277 |
| 8 1 | 1 3 | 3 | | 0.096658 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687963 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.024646
Printed all double excitations greater than 0.198476
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2339730499867159
Iter. 1: Coupled cluster CC3 energy : -109.2442120759509976
Iter. 2: Coupled cluster CC3 energy : -109.2436980173536369
Iter. 3: Coupled cluster CC3 energy : -109.2440075888260793
Iter. 4: Coupled cluster CC3 energy : -109.2440203249557555
Iter. 5: Coupled cluster CC3 energy : -109.2440218396346694
Iter. 6: Coupled cluster CC3 energy : -109.2440233075023599
Iter. 7: Coupled cluster CC3 energy : -109.2440237178636835
Iter. 8: Coupled cluster CC3 energy : -109.2440238218526218
Iter. 9: Coupled cluster CC3 energy : -109.2440238297315176
CC3 energy converged to within 0.10D-07 is -109.244023829732
Final 2-norm of the CC vector function: 1.65700270D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2339730500
Total CC3 energy: -109.2440238297
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.957652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8235313816 22.4094288347
2 0.8346069209 22.7108095901
3 0.9484438003 25.8084686506
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.420492448093398
@@ 1 2 -108.409416908788032
@@ 1 3 -108.295580029463707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3926 %
Double Excitation Contribution : 97.6074 %
||T1||/||T2|| : 0.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.076388 |
| 5 5 | 1 2 | 26 | | -0.125710 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249503 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249507 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.586662 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.586671 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.237603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.030936
Printed all double excitations greater than 0.197593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9384 %
Double Excitation Contribution : 97.0616 %
||T1||/||T2|| : 0.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.069312 |
| 3 3 | 1 1 | 18 | | -0.069313 |
| 5 5 | 1 2 | 26 | | 0.133235 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350038 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350038 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9132
Printed all single excitations greater than 0.034284
Printed all double excitations greater than 0.197040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9784 %
Double Excitation Contribution : 13.0216 %
||T1||/||T2|| : 2.5845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.250514 |
| 2 2 | 1 1 | 16 | | -0.202566 |
| 3 3 | 1 1 | 18 | | -0.202565 |
| 5 5 | 1 2 | 26 | | 0.848983 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.124285 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.124284 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.078378 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.091065 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.078387 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.091065 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.106488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.186524
Printed all double excitations greater than 0.072171
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= 0.948444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.823791 22.416504
2 0.834806 22.716223
3 0.948477 25.809360
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.295547284970354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4041 %
Double Excitation Contribution : 97.5959 %
||T1||/||T2|| : 0.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.076497 |
| 5 5 | 1 2 | 26 | | -0.126088 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249745 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249753 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.586533 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.586552 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.237518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.031010
Printed all double excitations greater than 0.197581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9466 %
Double Excitation Contribution : 97.0534 %
||T1||/||T2|| : 0.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.069385 |
| 3 3 | 1 1 | 18 | | -0.069385 |
| 5 5 | 1 2 | 26 | | 0.133438 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350084 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350084 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9133
Printed all single excitations greater than 0.034331
Printed all double excitations greater than 0.197031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0099 %
Double Excitation Contribution : 12.9901 %
||T1||/||T2|| : 2.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.250662 |
| 2 2 | 1 1 | 16 | | -0.202609 |
| 3 3 | 1 1 | 18 | | -0.202610 |
| 5 5 | 1 2 | 26 | | 0.849101 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.124188 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.124186 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.078388 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.090987 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.078466 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.090988 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.106355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.186558
Printed all double excitations greater than 0.072084
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= 0.834806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826857 22.499921
2 0.837182 22.780893
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= 0.837182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826797 22.498279
2 0.837138 22.779677
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.406886087769493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5528 %
Double Excitation Contribution : 97.4472 %
||T1||/||T2|| : 0.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.077914 |
| 5 5 | 1 2 | 26 | | -0.130811 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252452 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.252464 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.585092 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.585119 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.236413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.031955
Printed all double excitations greater than 0.197431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0474 %
Double Excitation Contribution : 96.9526 %
||T1||/||T2|| : 0.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.070352 |
| 3 3 | 1 1 | 18 | | -0.070352 |
| 5 5 | 1 2 | 26 | | 0.135833 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.350599 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.350600 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.749393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.034913
Printed all double excitations greater than 0.196929
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827063 22.505529
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.827063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.827057 22.505356
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.416967197740519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5615 %
Double Excitation Contribution : 97.4385 %
||T1||/||T2|| : 0.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.078005 |
| 5 5 | 1 2 | 26 | | -0.131059 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252640 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.252655 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.584953 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.584986 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.236457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.032009
Printed all double excitations greater than 0.197422
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.008025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8381959543 22.8084721570
2 0.8720809565 23.7305299695
3 0.9605943006 26.1391005836
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.405827875382471
@@ 1 2 -108.371942873233166
@@ 1 3 -108.283429529128910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7178 %
Double Excitation Contribution (+/-): 0.0685 % / 99.2136 %
||T1||/||T2|| : 0.0850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.058336 |
| 3 3 | 1 1 | 18 | | 0.058334 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.965207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.016945
Printed all double excitations greater than 0.199281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4543 %
Double Excitation Contribution (+/-): 0.1590 % / 1.3867 %
||T1||/||T2|| : 7.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.419033 |
| 1 1 | 2 3 | 12 | | 0.337428 |
| 5 5 | 1 2 | 26 | | 0.816413 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040262 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040262 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.045374 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.045374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9277 %
Double Excitation Contribution (+/-): 0.8313 % / 1.2410 %
||T1||/||T2|| : 6.8743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.785624 |
| 1 1 | 2 3 | 12 | | -0.425608 |
| 2 2 | 1 1 | 16 | | -0.270344 |
| 3 3 | 1 1 | 18 | | -0.270342 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.065451 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045777 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028791
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839237 22.836794
2 0.872137 23.732060
3 0.960622 26.139844
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.283402212940175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7260 %
Double Excitation Contribution (+/-): 0.0685 % / 99.2055 %
||T1||/||T2|| : 0.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.058684 |
| 3 3 | 1 1 | 18 | | 0.058684 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.965106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.017042
Printed all double excitations greater than 0.199273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4594 %
Double Excitation Contribution (+/-): 0.1586 % / 1.3820 %
||T1||/||T2|| : 7.9943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.418946 |
| 1 1 | 2 3 | 12 | | 0.337371 |
| 5 5 | 1 2 | 26 | | 0.816522 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040152 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040152 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.045263 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.045263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9561 %
Double Excitation Contribution (+/-): 0.8042 % / 1.2397 %
||T1||/||T2|| : 6.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.786157 |
| 1 1 | 2 3 | 12 | | -0.425792 |
| 2 2 | 1 1 | 16 | | -0.269588 |
| 3 3 | 1 1 | 18 | | -0.269586 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.063591 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045757 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028593
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= 0.872137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841103 22.887574
2 0.872241 23.734897
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= 0.872241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841101 22.887516
2 0.872241 23.734897
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.371782395279908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7426 %
Double Excitation Contribution (+/-): 0.0684 % / 99.1889 %
||T1||/||T2|| : 0.0865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.059382 |
| 3 3 | 1 1 | 18 | | 0.059383 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.964916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.017235
Printed all double excitations greater than 0.199256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.1581 % / 1.3717 %
||T1||/||T2|| : 8.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.418856 |
| 1 1 | 2 3 | 12 | | 0.337326 |
| 5 5 | 1 2 | 26 | | 0.816667 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039930 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039930 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.044985 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.044985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841735 22.904787
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841723 22.904440
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.402301135385741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7483 %
Double Excitation Contribution (+/-): 0.0684 % / 99.1833 %
||T1||/||T2|| : 0.0868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.059619 |
| 3 3 | 1 1 | 18 | | 0.059619 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.964850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.017301
Printed all double excitations greater than 0.199250
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.998900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5395908131 14.6830129309
2 0.8541550944 23.2427424477
3 0.9250502066 25.1718965848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.704433016651166
@@ 2 2 -108.389868735366250
@@ 2 3 -108.318973623151550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6006 %
Double Excitation Contribution : 16.3994 %
||T1||/||T2|| : 2.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.905344 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.289449 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.166812 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.128866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182867
Printed all double excitations greater than 0.080992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9082 %
Double Excitation Contribution : 91.0918 %
||T1||/||T2|| : 0.3127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.116610 |
| 6 5 | 1 2 | 16 | | 0.269684 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.570353 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.200844 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.693413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.059693
Printed all double excitations greater than 0.190884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2168 %
Double Excitation Contribution : 97.7832 %
||T1||/||T2|| : 0.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.041755 |
| 2 1 | 1 3 | 5 | | -0.121519 |
| 6 5 | 1 2 | 16 | | 0.068880 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.434539 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212087 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.029778
Printed all double excitations greater than 0.197771
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= 0.925050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539770 14.687885
2 0.856430 23.304657
3 0.927153 25.229114
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= 0.927153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539766 14.687775
2 0.856373 23.303096
3 0.927095 25.227530
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.316929149925002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7633 %
Double Excitation Contribution : 16.2367 %
||T1||/||T2|| : 2.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.906247 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.287786 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.165774 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.128041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.183045
Printed all double excitations greater than 0.080590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8643 %
Double Excitation Contribution : 91.1357 %
||T1||/||T2|| : 0.3119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.118651 |
| 6 5 | 1 2 | 16 | | 0.267958 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.571549 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.200244 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.692549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.059546
Printed all double excitations greater than 0.190930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3256 %
Double Excitation Contribution : 97.6744 %
||T1||/||T2|| : 0.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.042748 |
| 2 1 | 1 3 | 5 | | -0.125559 |
| 6 5 | 1 2 | 16 | | 0.068823 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.434076 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211556 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.030500
Printed all double excitations greater than 0.197661
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= 0.856373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539932 14.692291
2 0.858447 23.359544
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= 0.858447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539928 14.692187
2 0.858393 23.358069
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.385630559628297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9081 %
Double Excitation Contribution : 16.0919 %
||T1||/||T2|| : 2.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.907050 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.286300 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.164868 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.127270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.183203
Printed all double excitations greater than 0.080229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8272 %
Double Excitation Contribution : 91.1728 %
||T1||/||T2|| : 0.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.120527 |
| 6 5 | 1 2 | 16 | | 0.266400 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.572524 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.199823 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.691805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.059421
Printed all double excitations greater than 0.190969
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540624 14.711122
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540623 14.711089
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 -108.703401236048975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4731 %
Double Excitation Contribution : 15.5269 %
||T1||/||T2|| : 2.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.910173 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.280403 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.161329 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.124215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.183819
Printed all double excitations greater than 0.078808
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.947100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4480462041 12.1919574030
2 0.7785847245 21.1863680791
3 0.8434914919 22.9525710645
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.795977625652739
@@ 2 2 -108.465439105204950
@@ 2 3 -108.400532337810901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7953 %
Double Excitation Contribution (+/-): 0.2833 % / 1.9215 %
||T1||/||T2|| : 6.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978049 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045065 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040545 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.087786 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.044374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6216 %
Double Excitation Contribution (+/-): 21.2406 % / 76.1378 %
||T1||/||T2|| : 0.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.034916 |
| 2 1 | 1 3 | 5 | | -0.138144 |
| 2 1 | 2 3 | 6 | | 0.040620 |
| 4 3 | 1 1 | 12 | | -0.034916 |
| 6 5 | 1 2 | 16 | | -0.049105 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.576526 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.447500 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.603238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.032383
Printed all double excitations greater than 0.197361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7613 %
Double Excitation Contribution (+/-): 35.6001 % / 60.6386 %
||T1||/||T2|| : 0.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.189045 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.580179 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.546516 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.520349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.038788
Printed all double excitations greater than 0.196203
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= 0.843491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448133 12.194308
2 0.781548 21.266991
3 0.847006 23.048202
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= 0.847006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448137 12.194415
2 0.781451 21.264368
3 0.846891 23.045073
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= 0.846891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448136 12.194411
2 0.781454 21.264453
3 0.846895 23.045175
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.397129203197451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8183 %
Double Excitation Contribution (+/-): 0.2809 % / 1.9008 %
||T1||/||T2|| : 6.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978175 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044798 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040291 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.087112 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6957 %
Double Excitation Contribution (+/-): 20.9763 % / 76.3280 %
||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 | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.035045 |
| 2 1 | 1 3 | 5 | | -0.140602 |
| 2 1 | 2 3 | 6 | | 0.040685 |
| 4 3 | 1 1 | 12 | | -0.035045 |
| 6 5 | 1 2 | 16 | | -0.049254 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.576072 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.444620 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.605541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.032837
Printed all double excitations greater than 0.197286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6941 %
Double Excitation Contribution (+/-): 35.7605 % / 60.5454 %
||T1||/||T2|| : 0.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.187198 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.581342 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.548198 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.517448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.038440
Printed all double excitations greater than 0.196271
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= 0.781454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448183 12.195675
2 0.783225 21.312638
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= 0.783225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448185 12.195741
2 0.783179 21.311394
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.460844490570253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8310 %
Double Excitation Contribution (+/-): 0.2798 % / 1.8892 %
||T1||/||T2|| : 6.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978247 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044669 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040172 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.086736 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7408 %
Double Excitation Contribution (+/-): 20.8214 % / 76.4378 %
||T1||/||T2|| : 0.1679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.035119 |
| 2 1 | 1 3 | 5 | | -0.142096 |
| 2 1 | 2 3 | 6 | | 0.040739 |
| 4 3 | 1 1 | 12 | | -0.035119 |
| 6 5 | 1 2 | 16 | | -0.049320 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.575895 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.442920 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.606815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.033111
Printed all double excitations greater than 0.197240
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448467 12.203420
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448468 12.203428
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 -108.795556106027504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.2734 % / 1.8360 %
||T1||/||T2|| : 6.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978575 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.043958 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.039479 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.084970 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.042795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029048
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.998900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5395908131 14.6830129309
2 0.8541550944 23.2427424477
3 0.9250502066 25.1718965848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.704433016651166
@@ 3 2 -108.389868735366250
@@ 3 3 -108.318973623151550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6006 %
Double Excitation Contribution : 16.3994 %
||T1||/||T2|| : 2.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.905344 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.166812 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.289449 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.128866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.182867
Printed all double excitations greater than 0.080992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9082 %
Double Excitation Contribution : 91.0918 %
||T1||/||T2|| : 0.3127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.116610 |
| 7 5 | 1 2 | 16 | | 0.269684 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.570353 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.693413 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.200844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.059693
Printed all double excitations greater than 0.190884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2168 %
Double Excitation Contribution : 97.7832 %
||T1||/||T2|| : 0.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.041755 |
| 3 1 | 1 3 | 5 | | -0.121519 |
| 7 5 | 1 2 | 16 | | 0.068880 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212087 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.434539 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.029778
Printed all double excitations greater than 0.197771
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= 0.925050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539770 14.687885
2 0.856430 23.304657
3 0.927153 25.229114
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= 0.927153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539766 14.687775
2 0.856373 23.303096
3 0.927095 25.227530
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.316929149925002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7633 %
Double Excitation Contribution : 16.2367 %
||T1||/||T2|| : 2.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.906247 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.165774 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.287786 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.128041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.183045
Printed all double excitations greater than 0.080590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8643 %
Double Excitation Contribution : 91.1357 %
||T1||/||T2|| : 0.3119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.118651 |
| 7 5 | 1 2 | 16 | | 0.267958 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.571549 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.692549 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.200244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.059546
Printed all double excitations greater than 0.190930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3256 %
Double Excitation Contribution : 97.6744 %
||T1||/||T2|| : 0.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.042748 |
| 3 1 | 1 3 | 5 | | -0.125559 |
| 7 5 | 1 2 | 16 | | 0.068823 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211556 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.434076 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.030500
Printed all double excitations greater than 0.197661
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= 0.856373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539932 14.692291
2 0.858447 23.359544
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= 0.858447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539928 14.692187
2 0.858393 23.358069
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.385630559628297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9081 %
Double Excitation Contribution : 16.0919 %
||T1||/||T2|| : 2.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.907050 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.164868 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.286300 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.127270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.183203
Printed all double excitations greater than 0.080229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8272 %
Double Excitation Contribution : 91.1728 %
||T1||/||T2|| : 0.3112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.120527 |
| 7 5 | 1 2 | 16 | | 0.266400 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.572524 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.691805 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.199823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.059421
Printed all double excitations greater than 0.190969
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540624 14.711122
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540623 14.711089
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 -108.703401236048975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4731 %
Double Excitation Contribution : 15.5269 %
||T1||/||T2|| : 2.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.910173 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.161329 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.280403 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.124215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.183819
Printed all double excitations greater than 0.078808
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.947100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4480462041 12.1919574030
2 0.7785847245 21.1863680791
3 0.8434914919 22.9525710645
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.795977625652739
@@ 3 2 -108.465439105204950
@@ 3 3 -108.400532337810901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7953 %
Double Excitation Contribution (+/-): 0.2833 % / 1.9215 %
||T1||/||T2|| : 6.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978049 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.087786 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045065 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040545 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.044374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6216 %
Double Excitation Contribution (+/-): 21.2406 % / 76.1378 %
||T1||/||T2|| : 0.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.034916 |
| 3 1 | 1 3 | 5 | | -0.138144 |
| 3 1 | 2 3 | 6 | | 0.040620 |
| 4 2 | 1 1 | 7 | | -0.034916 |
| 7 5 | 1 2 | 16 | | -0.049105 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.576526 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.447500 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.603238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.032383
Printed all double excitations greater than 0.197361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7613 %
Double Excitation Contribution (+/-): 35.6001 % / 60.6386 %
||T1||/||T2|| : 0.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.189045 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.546516 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.580179 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.520349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.038788
Printed all double excitations greater than 0.196203
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= 0.843491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448133 12.194308
2 0.781548 21.266991
3 0.847006 23.048202
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= 0.847006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448137 12.194415
2 0.781451 21.264368
3 0.846891 23.045073
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= 0.846891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448136 12.194411
2 0.781454 21.264453
3 0.846895 23.045175
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.397129203197451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8183 %
Double Excitation Contribution (+/-): 0.2809 % / 1.9008 %
||T1||/||T2|| : 6.6960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978175 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.087112 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044798 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040291 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6957 %
Double Excitation Contribution (+/-): 20.9763 % / 76.3280 %
||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 | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.035045 |
| 3 1 | 1 3 | 5 | | -0.140602 |
| 3 1 | 2 3 | 6 | | 0.040685 |
| 4 2 | 1 1 | 7 | | -0.035045 |
| 7 5 | 1 2 | 16 | | -0.049254 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.576072 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.444620 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.605541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.032837
Printed all double excitations greater than 0.197286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6941 %
Double Excitation Contribution (+/-): 35.7605 % / 60.5454 %
||T1||/||T2|| : 0.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.187198 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.548198 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.581342 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.517448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.038440
Printed all double excitations greater than 0.196271
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= 0.781454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448183 12.195675
2 0.783225 21.312638
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= 0.783225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448185 12.195741
2 0.783179 21.311394
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.460844490570253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8310 %
Double Excitation Contribution (+/-): 0.2798 % / 1.8892 %
||T1||/||T2|| : 6.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978247 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.086736 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044669 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040172 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7408 %
Double Excitation Contribution (+/-): 20.8214 % / 76.4378 %
||T1||/||T2|| : 0.1679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.035119 |
| 3 1 | 1 3 | 5 | | -0.142096 |
| 3 1 | 2 3 | 6 | | 0.040739 |
| 4 2 | 1 1 | 7 | | -0.035119 |
| 7 5 | 1 2 | 16 | | -0.049320 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.575895 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.442920 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.606815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.033111
Printed all double excitations greater than 0.197240
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448467 12.203420
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448468 12.203428
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 -108.795556106027504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.2734 % / 1.8360 %
||T1||/||T2|| : 6.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978575 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.084970 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043958 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.039479 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.042795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029048
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.048976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7932275161 21.5848187074
2 0.9794656348 26.6526157077
3 0.9893595454 26.9218427114
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.450796313598858
@@ 4 2 -108.264558194980253
@@ 4 3 -108.254664284341956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2362 %
Double Excitation Contribution : 99.7638 %
||T1||/||T2|| : 0.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.043248 |
| 8 5 | 1 2 | 9 | | 0.021554 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.394426 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.895526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.009721
Printed all double excitations greater than 0.199764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6976 %
Double Excitation Contribution : 98.3024 %
||T1||/||T2|| : 0.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.089612 |
| 3 2 | 1 1 | 4 | | 0.089612 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.307624 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.237587 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.598157 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.237587 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.598157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.026059
Printed all double excitations greater than 0.198295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4467 %
Double Excitation Contribution : 81.5533 %
||T1||/||T2|| : 0.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.299842 |
| 3 2 | 1 1 | 4 | | 0.299842 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.595410 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.595410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.085899
Printed all double excitations greater than 0.180614
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.989360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795100 21.635762
2 0.981406 26.705413
3 0.990339 26.948498
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795070 21.634946
2 0.981375 26.704576
3 0.990324 26.948074
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.253700305560827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2379 %
Double Excitation Contribution : 99.7621 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.043355 |
| 8 5 | 1 2 | 9 | | 0.021711 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.396667 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.894550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.009755
Printed all double excitations greater than 0.199762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9464 %
Double Excitation Contribution : 98.0536 %
||T1||/||T2|| : 0.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.096197 |
| 3 2 | 1 1 | 4 | | 0.096197 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302933 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.230518 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.600865 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.230518 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.600865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.027903
Printed all double excitations greater than 0.198044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7455 %
Double Excitation Contribution : 81.2545 %
||T1||/||T2|| : 0.4803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.302373 |
| 3 2 | 1 1 | 4 | | 0.302373 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.596810 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.596810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.086592
Printed all double excitations greater than 0.180283
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795344 21.642413
2 0.981659 26.712298
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795335 21.642178
2 0.981650 26.712057
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.262373782761586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2381 %
Double Excitation Contribution : 99.7619 %
||T1||/||T2|| : 0.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.043368 |
| 8 5 | 1 2 | 9 | | 0.021733 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.396950 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.894428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.009760
Printed all double excitations greater than 0.199762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9586 %
Double Excitation Contribution : 98.0414 %
||T1||/||T2|| : 0.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.096512 |
| 3 2 | 1 1 | 4 | | 0.096512 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302154 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.230485 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.601011 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.230485 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.601011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.027990
Printed all double excitations greater than 0.198032
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800650 21.786790
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800508 21.782932
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800512 21.783035
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.443511983498368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2427 %
Double Excitation Contribution : 99.7573 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.043671 |
| 8 5 | 1 2 | 9 | | 0.022147 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.402769 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.891851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.009853
Printed all double excitations greater than 0.199757
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.968563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7631727468 20.7669868321
2 0.8390639160 22.8320905963
3 0.8901754107 24.2229051145
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.480851082917070
@@ 4 2 -108.404959913684351
@@ 4 3 -108.353848419044127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 0.5659 % / 99.4320 %
||T1||/||T2|| : 0.0045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.002998 |
| 2 3 | 2 1 | 7 | | 0.001118 |
| 3 2 | 1 1 | 4 | | -0.002998 |
| 3 2 | 2 1 | 5 | | -0.001118 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.389436 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.892972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.000905
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7249 %
Double Excitation Contribution (+/-): 0.0685 % / 99.2065 %
||T1||/||T2|| : 0.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.058636 |
| 3 2 | 1 1 | 4 | | -0.058636 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.502148 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462973 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.502148 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.017029
Printed all double excitations greater than 0.199274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1762 %
Double Excitation Contribution (+/-): 0.2486 % / 97.5752 %
||T1||/||T2|| : 0.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.101376 |
| 3 2 | 1 1 | 4 | | -0.101376 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492383 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.448337 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492383 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.029504
Printed all double excitations greater than 0.197812
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= 0.890175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765582 20.832535
2 0.840730 22.877425
3 0.892237 24.278998
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= 0.892237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.765520 20.830857
2 0.840687 22.876266
3 0.892185 24.277602
Converged root to diff. 0.000051 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.351838348870345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0019 %
Double Excitation Contribution (+/-): 0.5675 % / 99.4306 %
||T1||/||T2|| : 0.0043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.002844 |
| 2 3 | 2 1 | 7 | | 0.001130 |
| 3 2 | 1 1 | 4 | | -0.002844 |
| 3 2 | 2 1 | 5 | | -0.001130 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.392139 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.891887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.000866
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7390 %
Double Excitation Contribution (+/-): 0.0684 % / 99.1925 %
||T1||/||T2|| : 0.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.059231 |
| 3 2 | 1 1 | 4 | | -0.059231 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.502037 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462917 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.502037 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.017193
Printed all double excitations greater than 0.199260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2549 %
Double Excitation Contribution (+/-): 0.2458 % / 97.4993 %
||T1||/||T2|| : 0.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.103238 |
| 3 2 | 1 1 | 4 | | -0.103238 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.493552 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.447545 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493552 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.447545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.030032
Printed all double excitations greater than 0.197732
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= 0.840687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767033 20.872025
2 0.841744 22.905012
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= 0.841744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767002 20.871195
2 0.841723 22.904435
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.402301302669841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0018 %
Double Excitation Contribution (+/-): 0.5684 % / 99.4298 %
||T1||/||T2|| : 0.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.002766 |
| 2 3 | 2 1 | 7 | | 0.001134 |
| 3 2 | 1 1 | 4 | | -0.002766 |
| 3 2 | 2 1 | 5 | | -0.001134 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.393734 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.891244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.000845
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7482 %
Double Excitation Contribution (+/-): 0.0684 % / 99.1833 %
||T1||/||T2|| : 0.0868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.059616 |
| 3 2 | 1 1 | 4 | | -0.059616 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.501981 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.462868 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.501981 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.462868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.017300
Printed all double excitations greater than 0.199250
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769102 20.928333
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769044 20.926764
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.474979368537518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0017 %
Double Excitation Contribution (+/-): 0.5697 % / 99.4287 %
||T1||/||T2|| : 0.0041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.002644 |
| 2 3 | 2 1 | 7 | | 0.001143 |
| 3 2 | 1 1 | 4 | | -0.002644 |
| 3 2 | 2 1 | 5 | | -0.001143 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.395919 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.890351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.000815
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.847691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4647930360 12.6476618812
2 0.6684980734 18.1907579192
3 0.8452096181 22.9993236568
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.779230793712074
@@ 5 2 -108.575525756319138
@@ 5 3 -108.398814211604801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4114 %
Double Excitation Contribution : 3.5886 %
||T1||/||T2|| : 5.1832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.689333 |
| 7 3 | 1 1 | 22 | | 0.689333 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043936 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.077897 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043936 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5715 %
Double Excitation Contribution : 3.4285 %
||T1||/||T2|| : 5.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.674215 |
| 7 3 | 1 1 | 22 | | 0.674215 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047193 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069049 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047193 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7209 %
Double Excitation Contribution : 7.2791 %
||T1||/||T2|| : 3.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.955558 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.080516 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101419 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101419 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060134 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056296 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.060134 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053960
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= 0.845210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464804 12.647973
2 0.668523 18.191442
3 0.845209 22.999319
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 -108.398814377847287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4114 %
Double Excitation Contribution : 3.5886 %
||T1||/||T2|| : 5.1832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.689333 |
| 7 3 | 1 1 | 22 | | 0.689333 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043936 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.077897 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043936 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5715 %
Double Excitation Contribution : 3.4285 %
||T1||/||T2|| : 5.3073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.674215 |
| 7 3 | 1 1 | 22 | | 0.674215 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047193 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069049 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047193 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7209 %
Double Excitation Contribution : 7.2791 %
||T1||/||T2|| : 3.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.955558 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.080516 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101420 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101420 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.060133 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056296 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.060133 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053960
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= 0.668523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465589 12.669312
2 0.670249 18.238409
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= 0.670249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465582 12.669123
2 0.670234 18.238003
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.573789520064352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4468 %
Double Excitation Contribution : 3.5532 %
||T1||/||T2|| : 5.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.689441 |
| 7 3 | 1 1 | 22 | | 0.689441 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043772 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.076895 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043772 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5993 %
Double Excitation Contribution : 3.4007 %
||T1||/||T2|| : 5.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.674137 |
| 7 3 | 1 1 | 22 | | 0.674137 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047072 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.068172 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047072 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.068172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036882
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466369 12.690540
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466366 12.690466
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.777657764771888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4809 %
Double Excitation Contribution : 3.5191 %
||T1||/||T2|| : 5.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.689546 |
| 7 3 | 1 1 | 22 | | 0.689546 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043615 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.075931 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043615 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.075931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037519
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.795197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3648350926 9.9276678785
2 0.4119501924 11.2097349595
3 0.7896890167 21.4885312400
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.879188737112358
@@ 5 2 -108.832073637377107
@@ 5 3 -108.454334813024914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3892 %
||T1||/||T2|| : 13.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694145 |
| 7 3 | 1 1 | 22 | | 0.694145 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004628 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004628 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003655 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003655 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004111 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003504 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003182 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005820 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011237 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008952 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002889 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006559 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004041 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003175 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003289 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003592 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005516 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008273 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002937 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004111 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003504 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003182 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005820 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003289 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003592 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005516 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008273 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010701 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008952 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003535 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002937 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009967 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002889 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011237 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006559 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004041 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003175 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005148 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005148 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003429 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011165 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003476 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011165 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006045 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003515 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003344 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004061 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004293 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003585 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004361 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004666 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003255 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005238 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007473 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007473 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005678 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002917 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003122 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005927 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004263 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005588 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003369 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012244 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003679 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004591 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003467 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010870 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010870 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007997 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005220 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011165 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003429 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011165 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003476 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006045 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003515 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003344 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004061 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007473 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004293 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004361 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004666 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003255 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005238 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003585 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007473 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003122 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005678 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003369 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012244 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004263 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005588 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003467 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005927 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010870 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003679 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004591 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002917 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007997 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010870 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005220 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003504 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003504 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010701 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003535 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
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 : 11.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4563 %
Double Excitation Contribution (+/-): 0.0931 % / 0.4505 %
||T1||/||T2|| : 13.5256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.696743 |
| 7 3 | 1 1 | 22 | | 0.696743 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004472 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005085 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004472 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005085 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003808 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003808 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004440 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003707 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003307 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006597 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011065 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012955 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004158 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003145 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003042 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006149 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004317 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003226 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003461 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003387 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005321 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008176 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013843 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004381 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003080 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004440 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003707 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003307 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006597 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003461 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003387 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005321 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008176 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003249 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013843 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003080 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007131 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004381 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004229 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012955 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011065 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004158 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003145 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003042 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006149 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004317 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003226 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004953 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004325 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004953 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004325 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003422 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011368 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003525 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004717 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005772 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003681 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003647 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004185 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003743 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004472 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004741 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003294 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005186 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007368 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005536 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003108 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005285 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004512 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004003 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006070 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003764 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005834 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003850 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012773 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003720 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004657 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003173 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002997 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003756 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010656 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003315 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004114 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005138 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004717 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003422 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011368 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003525 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005772 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003681 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003647 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004185 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004472 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004741 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003294 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005186 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003743 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007368 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003108 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003315 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005285 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005536 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004512 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004003 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004114 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003850 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012773 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003764 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005834 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003173 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006070 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003720 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004657 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002997 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003756 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010656 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005138 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004712 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006705 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003208 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004413 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004049 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006944 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003580 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004712 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006705 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003208 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004413 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007131 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003249 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003580 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004229 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004049 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1293 %
Double Excitation Contribution (+/-): 0.3157 % / 3.5551 %
||T1||/||T2|| : 4.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.952776 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046554 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046554 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.102249 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.102249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039348
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= 0.789689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364844 9.927905
2 0.411964 11.210120
3 0.789694 21.488671
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.454329684629315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3892 %
||T1||/||T2|| : 13.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694145 |
| 7 3 | 1 1 | 22 | | 0.694145 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004628 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004628 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003655 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003655 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004111 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003504 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003182 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005820 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011237 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008952 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002889 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006559 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004041 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003175 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003289 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003592 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005516 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008273 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002937 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004111 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003504 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003182 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005820 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003289 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003592 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005516 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008273 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010701 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008952 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003535 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002937 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009967 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002889 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011237 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006559 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004041 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003175 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005148 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005148 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003429 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011165 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003476 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011165 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006045 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003515 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003344 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004061 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004293 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003585 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004361 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004666 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003255 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005238 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007472 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007472 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005678 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002917 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003122 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005927 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004263 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005588 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003370 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012243 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003679 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004591 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003467 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010870 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010870 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007997 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005220 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011165 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003429 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011165 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003476 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006045 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003515 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003344 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004061 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007472 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004293 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004361 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004666 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003255 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005238 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003585 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007472 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003122 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005678 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003370 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012243 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004263 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005588 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003467 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005927 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010870 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003679 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004591 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002917 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007997 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010870 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005220 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003504 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003504 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010701 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003535 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
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 : 11.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4563 %
Double Excitation Contribution (+/-): 0.0931 % / 0.4505 %
||T1||/||T2|| : 13.5256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.696743 |
| 7 3 | 1 1 | 22 | | 0.696743 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004472 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005085 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004472 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005085 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003808 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003808 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004440 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003707 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003307 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006597 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011065 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012955 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004158 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003145 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003042 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006149 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004317 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003226 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003461 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003387 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005321 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008176 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013843 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004381 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003080 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004440 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003707 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003307 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006597 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003461 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003387 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005321 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008176 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003249 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013843 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003080 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007131 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004381 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004229 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012955 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011065 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004158 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003145 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003042 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006149 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004317 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003226 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004953 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004325 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004953 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004325 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003422 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011368 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003525 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004717 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005772 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003681 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003647 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004185 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003743 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004472 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004741 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003294 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005186 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007368 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005536 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003108 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005285 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004512 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004003 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006070 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003764 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005834 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003850 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012773 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003720 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004657 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003173 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002997 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003756 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010656 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003315 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004114 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005138 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004717 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003422 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011368 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003525 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005772 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003681 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003647 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004185 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004472 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004741 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003294 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005186 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003743 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007368 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003108 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003315 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005285 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005536 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004512 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004003 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004114 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003850 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012773 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003764 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005834 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003173 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006070 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003720 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004657 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002997 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003756 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010656 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005138 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004712 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006705 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003208 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004413 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004049 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006944 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003580 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004712 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006705 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003208 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004413 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007131 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003249 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003580 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004229 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004049 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1303 %
Double Excitation Contribution (+/-): 0.3155 % / 3.5542 %
||T1||/||T2|| : 4.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.952785 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046544 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046544 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.102238 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.102238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039343
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= 0.411964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365473 9.945031
2 0.412909 11.235814
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= 0.412909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365472 9.944999
2 0.412907 11.235763
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.831117118438982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.1281 % / 0.3866 %
||T1||/||T2|| : 13.9022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694099 |
| 7 3 | 1 1 | 22 | | 0.694099 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004629 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005072 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004629 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005072 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003659 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003659 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004091 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003496 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003120 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005745 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011150 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008863 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006541 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004037 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003169 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003274 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003578 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005498 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008249 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002947 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004091 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003496 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003120 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005745 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003274 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003578 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005498 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008249 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010646 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008863 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003522 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002947 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009986 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011150 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006541 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004037 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003169 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005157 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004507 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005157 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004507 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003412 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011143 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003472 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011143 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006000 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003495 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003339 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004059 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004266 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003579 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004356 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003227 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005235 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003162 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007458 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005683 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002916 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003117 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005902 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004217 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005546 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003302 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012141 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003664 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004568 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003463 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003150 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010854 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010854 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003150 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007989 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005218 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011143 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003412 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011143 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003472 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006000 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003495 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003339 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004059 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007458 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004266 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004356 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003227 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005235 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003579 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007458 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003162 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003117 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003150 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005683 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003302 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012141 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004217 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005546 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003463 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005902 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010854 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003664 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004568 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002916 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003150 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007989 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010854 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005218 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003496 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003496 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010646 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003522 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.0924 % / 0.4484 %
||T1||/||T2|| : 13.5607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.696717 |
| 7 3 | 1 1 | 22 | | 0.696717 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004474 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005089 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004474 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005089 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003813 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003813 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004427 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003700 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003239 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006527 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010976 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013014 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004124 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003131 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003021 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006128 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004315 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003221 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003448 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003373 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005306 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008155 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013797 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004375 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003084 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004427 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003700 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003239 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006527 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003448 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003373 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005306 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008155 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003235 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013797 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003084 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007040 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004375 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004195 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013014 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010976 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004124 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003131 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003021 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006128 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004315 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003221 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004960 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004335 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004960 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004335 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003405 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011345 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003522 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004707 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005738 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003664 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003643 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004147 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004167 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.003738 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004468 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004735 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003267 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005184 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007353 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003171 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005541 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003102 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005278 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004509 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004000 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006048 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003721 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005795 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002986 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003782 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012679 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003709 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004637 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003169 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002996 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003752 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003319 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004112 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005134 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004707 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003405 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011345 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003522 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005738 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003664 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003643 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004147 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004167 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004468 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004735 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003267 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005184 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003738 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007353 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003171 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003102 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003319 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005278 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005541 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004509 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004000 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004112 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003782 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012679 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003721 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005795 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003169 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006048 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002986 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003709 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004637 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002996 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003752 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010634 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005134 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004707 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006690 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003206 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004400 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004071 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004043 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006930 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003566 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004707 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006690 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003206 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004400 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007040 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004071 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003235 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003566 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004195 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004043 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365544 9.946969
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.878479433528000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4856 %
Double Excitation Contribution (+/-): 0.1280 % / 0.3864 %
||T1||/||T2|| : 13.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694097 |
| 7 3 | 1 1 | 22 | | 0.694097 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004627 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005071 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004627 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005071 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003657 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003657 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004086 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003494 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003118 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005739 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011144 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008859 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006540 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004038 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003168 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003272 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003578 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005497 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008244 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002947 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004086 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003494 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003118 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005739 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003272 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003578 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005497 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008244 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010640 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008859 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003521 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002947 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009985 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011144 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006540 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004038 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003168 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005155 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004508 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005155 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004508 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003409 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011140 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003472 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011140 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005997 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003493 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003338 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004059 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004263 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003577 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004353 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004658 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003225 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005234 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003163 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007458 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005683 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002915 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003115 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005901 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004214 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005544 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003025 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003300 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012133 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003663 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004566 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003460 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003149 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010852 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010852 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003149 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007985 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005217 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011140 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003409 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011140 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003472 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005997 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003493 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003338 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004059 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007458 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004263 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004353 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004658 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003225 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005234 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003577 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007458 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003163 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003115 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003149 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005683 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003300 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012133 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004214 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005544 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003460 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005901 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003025 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010852 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003663 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004566 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002915 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003149 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007985 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010852 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005217 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003494 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003494 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010640 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003521 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002869
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.016745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4055623424 11.0359127204
2 0.9219640989 25.0879193237
3 0.9528315340 25.9278649591
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.838461487321510
@@ 6 2 -108.322059730803403
@@ 6 3 -108.291192295727882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0283 %
Double Excitation Contribution : 6.9717 %
||T1||/||T2|| : 3.6529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955538 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054523 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.170315 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108626 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4644 %
Double Excitation Contribution : 17.5356 %
||T1||/||T2|| : 2.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.877787 |
| 6 1 | 1 2 | 4 | | 0.200796 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.291671 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.102183 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.154501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.181620
Printed all double excitations greater than 0.083751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1039 %
Double Excitation Contribution : 65.8961 %
||T1||/||T2|| : 0.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.124359 |
| 5 2 | 1 1 | 10 | | 0.391531 |
| 6 1 | 1 2 | 4 | | -0.392224 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.543572 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.180014 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.507951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.116797
Printed all double excitations greater than 0.162353
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.952832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405627 11.037680
2 0.922400 25.099769
3 0.954248 25.966399
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405626 11.037657
2 0.922391 25.099525
3 0.954217 25.965575
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.289806477644831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0636 %
Double Excitation Contribution : 6.9364 %
||T1||/||T2|| : 3.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054461 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169784 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108249 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.052674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1779 %
Double Excitation Contribution : 16.8221 %
||T1||/||T2|| : 2.2236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.883137 |
| 6 1 | 1 2 | 4 | | 0.195964 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.283158 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.103051 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.147475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.182404
Printed all double excitations greater than 0.082029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6415 %
Double Excitation Contribution : 66.3585 %
||T1||/||T2|| : 0.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.125944 |
| 5 2 | 1 1 | 10 | | 0.379421 |
| 6 1 | 1 2 | 4 | | -0.397298 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.547322 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | -0.180256 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | -0.509023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.116003
Printed all double excitations greater than 0.162922
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= 0.922391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405659 11.038550
2 0.922595 25.105074
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= 0.922595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405659 11.038546
2 0.922593 25.105041
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 -108.321430529794625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0804 %
Double Excitation Contribution : 6.9196 %
||T1||/||T2|| : 3.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955814 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054442 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169528 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108062 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192956
Printed all double excitations greater than 0.052610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5006 %
Double Excitation Contribution : 16.4994 %
||T1||/||T2|| : 2.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.885564 |
| 6 1 | 1 2 | 4 | | 0.193661 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.279201 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.081385 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.103383 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.144274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182757
Printed all double excitations greater than 0.081239
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406196 11.053163
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406196 11.053153
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 -108.837827925704374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3041 %
Double Excitation Contribution : 6.6959 %
||T1||/||T2|| : 3.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.956997 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054091 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.166128 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105612 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.061162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051753
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.969158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496534498 9.5145543632
2 0.8843102796 24.0633067795
3 0.9025176960 24.5587557834
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.894370379919820
@@ 6 2 -108.359713550112787
@@ 6 3 -108.341506133686863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6099 %
Double Excitation Contribution (+/-): 0.2657 % / 1.1244 %
||T1||/||T2|| : 8.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982485 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034510 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061380 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033813 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1496 %
Double Excitation Contribution (+/-): 11.8406 % / 51.0098 %
||T1||/||T2|| : 0.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.579490 |
| 6 1 | 1 2 | 4 | | -0.137353 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.472064 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.332672 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.499529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.121901
Printed all double excitations greater than 0.158556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7499 %
Double Excitation Contribution (+/-): 0.7439 % / 5.5062 %
||T1||/||T2|| : 3.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.936414 |
+-----------------------------------------------------------------------------+
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.125907 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.071139 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.160377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193649
Printed all double excitations greater than 0.050000
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= 0.902518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349740 9.516908
2 0.885902 24.106611
3 0.903012 24.572209
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= 0.903012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349740 9.516908
2 0.885891 24.106328
3 0.903010 24.572141
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.341014223468079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6154 %
Double Excitation Contribution (+/-): 0.2647 % / 1.1199 %
||T1||/||T2|| : 8.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982513 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034431 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061196 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033713 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5270 %
Double Excitation Contribution (+/-): 11.1391 % / 48.3339 %
||T1||/||T2|| : 0.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.609920 |
| 6 1 | 1 2 | 4 | | -0.129114 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.460918 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.322429 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.484466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.127322
Printed all double excitations greater than 0.154237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2872 %
Double Excitation Contribution (+/-): 0.8372 % / 5.8755 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.932902 |
+-----------------------------------------------------------------------------+
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.125589 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.077213 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.169512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051818
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= 0.885891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349760 9.517457
2 0.886281 24.116939
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= 0.886281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349760 9.517457
2 0.886275 24.116772
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.357748751028922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6165 %
Double Excitation Contribution (+/-): 0.2645 % / 1.1190 %
||T1||/||T2|| : 8.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982519 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034415 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061160 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033693 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4322 %
Double Excitation Contribution (+/-): 10.9535 % / 47.6143 %
||T1||/||T2|| : 0.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.617826 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.457871 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.319665 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.480335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.128736
Printed all double excitations greater than 0.153059
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350401 9.534895
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350401 9.534894
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 -108.893622906950341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6530 %
Double Excitation Contribution (+/-): 0.2579 % / 1.0891 %
||T1||/||T2|| : 8.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982714 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033878 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059912 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032975 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023212
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.016745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4055623424 11.0359127204
2 0.9219640989 25.0879193237
3 0.9528315340 25.9278649591
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.838461487321524
@@ 7 2 -108.322059730803403
@@ 7 3 -108.291192295727882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0283 %
Double Excitation Contribution : 6.9717 %
||T1||/||T2|| : 3.6529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955538 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054523 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.170315 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108626 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4644 %
Double Excitation Contribution : 17.5356 %
||T1||/||T2|| : 2.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.877787 |
| 7 1 | 1 2 | 4 | | 0.200796 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.291671 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.154501 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.102183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.181620
Printed all double excitations greater than 0.083751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1039 %
Double Excitation Contribution : 65.8961 %
||T1||/||T2|| : 0.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.124359 |
| 5 3 | 1 1 | 11 | | 0.391531 |
| 7 1 | 1 2 | 4 | | -0.392224 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.543572 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.180014 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.507951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.116797
Printed all double excitations greater than 0.162353
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.952832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405627 11.037680
2 0.922400 25.099769
3 0.954248 25.966399
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405626 11.037657
2 0.922391 25.099525
3 0.954217 25.965575
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.289806477644831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0636 %
Double Excitation Contribution : 6.9364 %
||T1||/||T2|| : 3.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054461 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169784 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108249 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.052674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1779 %
Double Excitation Contribution : 16.8221 %
||T1||/||T2|| : 2.2236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.883137 |
| 7 1 | 1 2 | 4 | | 0.195964 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.283158 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.147475 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.103051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.182404
Printed all double excitations greater than 0.082029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6415 %
Double Excitation Contribution : 66.3585 %
||T1||/||T2|| : 0.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.125944 |
| 5 3 | 1 1 | 11 | | 0.379421 |
| 7 1 | 1 2 | 4 | | -0.397298 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.547322 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | -0.180256 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.509023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.116003
Printed all double excitations greater than 0.162922
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= 0.922391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405659 11.038550
2 0.922595 25.105074
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= 0.922595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405659 11.038546
2 0.922593 25.105041
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 -108.321430529794625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0804 %
Double Excitation Contribution : 6.9196 %
||T1||/||T2|| : 3.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955814 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054442 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169528 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108062 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192956
Printed all double excitations greater than 0.052610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5006 %
Double Excitation Contribution : 16.4994 %
||T1||/||T2|| : 2.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.885564 |
| 7 1 | 1 2 | 4 | | 0.193661 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.279201 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.081385 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.144274 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.103383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.182757
Printed all double excitations greater than 0.081239
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406196 11.053163
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406196 11.053153
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 -108.837827925704374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3041 %
Double Excitation Contribution : 6.6959 %
||T1||/||T2|| : 3.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.956997 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054091 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.166128 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105612 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.061162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051753
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.969158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3496534498 9.5145543632
2 0.8843102796 24.0633067795
3 0.9025176960 24.5587557834
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.894370379919820
@@ 7 2 -108.359713550112787
@@ 7 3 -108.341506133686863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6099 %
Double Excitation Contribution (+/-): 0.2657 % / 1.1244 %
||T1||/||T2|| : 8.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982485 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034510 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033813 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061380 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1496 %
Double Excitation Contribution (+/-): 11.8406 % / 51.0098 %
||T1||/||T2|| : 0.7688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.579490 |
| 7 1 | 1 2 | 4 | | -0.137353 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.472064 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.332672 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.499529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.121901
Printed all double excitations greater than 0.158556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7499 %
Double Excitation Contribution (+/-): 0.7439 % / 5.5062 %
||T1||/||T2|| : 3.8730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.936414 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.071139 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.160377 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.125907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193649
Printed all double excitations greater than 0.050000
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= 0.902518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349740 9.516908
2 0.885902 24.106611
3 0.903012 24.572209
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= 0.903012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349740 9.516908
2 0.885891 24.106328
3 0.903010 24.572141
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.341014223468079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6154 %
Double Excitation Contribution (+/-): 0.2647 % / 1.1199 %
||T1||/||T2|| : 8.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982513 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034431 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033713 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061196 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5270 %
Double Excitation Contribution (+/-): 11.1391 % / 48.3339 %
||T1||/||T2|| : 0.8255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.609920 |
| 7 1 | 1 2 | 4 | | -0.129114 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.460918 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.322429 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.484466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.127322
Printed all double excitations greater than 0.154237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2872 %
Double Excitation Contribution (+/-): 0.8372 % / 5.8755 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.932902 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.077213 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.169512 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.125589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051818
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= 0.885891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349760 9.517457
2 0.886281 24.116939
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= 0.886281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349760 9.517457
2 0.886275 24.116772
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.357748751028922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6165 %
Double Excitation Contribution (+/-): 0.2645 % / 1.1190 %
||T1||/||T2|| : 8.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982519 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034415 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033693 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061160 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4322 %
Double Excitation Contribution (+/-): 10.9535 % / 47.6143 %
||T1||/||T2|| : 0.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.617826 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.457871 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.319665 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.480335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.128736
Printed all double excitations greater than 0.153059
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350401 9.534895
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350401 9.534894
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 -108.893622906950341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6530 %
Double Excitation Contribution (+/-): 0.2579 % / 1.0891 %
||T1||/||T2|| : 8.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982714 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033878 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032975 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059912 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023212
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.102345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4515285010 12.2867155213
2 0.4634322363 12.6106326380
3 1.0007387027 27.2314853329
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.792495328773754
@@ 8 2 -108.780591593403202
@@ 8 3 -108.243285127031783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution : 2.0103 %
||T1||/||T2|| : 6.9816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693788 |
| 7 2 | 1 1 | 4 | | -0.693788 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006976 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006976 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008482 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009724 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008482 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009724 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012947 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008873 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015099 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014283 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010278 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020905 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013973 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014842 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007016 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013062 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008276 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007016 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012947 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008873 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010278 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020905 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015099 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014283 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013973 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013062 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008276 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014842 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009393 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008270 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009393 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008270 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022075 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006041 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022075 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011334 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007556 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008341 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014770 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006477 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008857 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009673 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006786 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010100 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014770 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010546 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005954 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009121 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007918 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007918 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006315 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010546 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009121 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021820 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006240 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021820 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006315 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010820 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006041 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022075 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022075 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011334 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007556 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008341 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006477 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008857 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009673 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006786 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010100 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014770 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014770 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006315 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010546 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005954 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009121 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009121 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010546 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006240 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021820 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007918 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007918 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006315 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021820 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010820 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012947 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010554 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013973 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006665 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.014232 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016112 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008873 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009416 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018759 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012249 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008148 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006569 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009086 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017176 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005971 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006148 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020539 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008873 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010554 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009086 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012947 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017176 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.014232 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009416 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020539 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012249 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008148 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006569 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005971 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006148 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013973 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018759 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006665 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.005671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3483 %
Double Excitation Contribution : 3.6517 %
||T1||/||T2|| : 5.1366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689136 |
| 7 2 | 1 1 | 4 | | 0.689136 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.044180 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079699 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.044180 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196314
Printed all double excitations greater than 0.038219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0223 %
Double Excitation Contribution : 99.9777 %
||T1||/||T2|| : 0.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.010439 |
| 7 2 | 1 1 | 4 | | -0.010439 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682266 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.002988
Printed all double excitations greater than 0.199978
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= 1.000739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451974 12.298849
2 0.464013 12.626448
3 1.003918 27.317987
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= 1.003918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451962 12.298500
2 0.463997 12.625991
3 1.003822 27.315374
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.240202256935575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9909 %
Double Excitation Contribution : 2.0091 %
||T1||/||T2|| : 6.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693779 |
| 7 2 | 1 1 | 4 | | -0.693779 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006980 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006980 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008484 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009729 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008484 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009729 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012940 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008865 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015124 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014325 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010300 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020933 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013964 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014836 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007022 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013055 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008278 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007022 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012940 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008865 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010300 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020933 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015124 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014325 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013964 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013055 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008278 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014836 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009400 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008278 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009400 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008278 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022065 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006037 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022065 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011312 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007544 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008338 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014762 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006468 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008854 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009670 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006768 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010100 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014762 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010542 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005948 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009122 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007917 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007917 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006316 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010542 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009122 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021811 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006241 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021811 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006316 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010821 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006037 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022065 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022065 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011312 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007544 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008338 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006468 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008854 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009670 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006768 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010100 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014762 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014762 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006316 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010542 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005948 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009122 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009122 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010542 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006241 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021811 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007917 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007917 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006316 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021811 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010821 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012940 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010607 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013964 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006656 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.014172 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016096 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008865 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009374 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018738 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012236 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008144 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006566 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009009 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017216 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005955 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006131 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020519 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008865 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010607 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009009 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012940 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017216 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.014172 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009374 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020519 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012236 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008144 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006566 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005955 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006131 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013964 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018738 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006656 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.005670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3755 %
Double Excitation Contribution : 3.6245 %
||T1||/||T2|| : 5.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689220 |
| 7 2 | 1 1 | 4 | | 0.689220 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.044072 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078925 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.044072 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.010325 |
| 7 2 | 1 1 | 4 | | -0.010325 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682291 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.002949
Printed all double excitations greater than 0.199978
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= 0.463997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453838 12.349552
2 0.466374 12.690688
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= 0.466374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453831 12.349374
2 0.466366 12.690464
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.777657841515577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9976 %
Double Excitation Contribution : 2.0024 %
||T1||/||T2|| : 6.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693750 |
| 7 2 | 1 1 | 4 | | -0.693750 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006997 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006997 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008490 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009749 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008490 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009749 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012901 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008831 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015228 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014472 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010391 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021029 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013927 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014809 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007045 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013026 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008287 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007045 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012901 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008831 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010391 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021029 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015228 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014472 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013927 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013026 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008287 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014809 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009423 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008314 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009423 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008314 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022018 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006016 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022018 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011205 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007483 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008328 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014730 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006426 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008834 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009654 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006688 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010092 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014730 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010524 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005921 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009124 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007914 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007914 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006317 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010524 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009124 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021772 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006246 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021772 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006317 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010815 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006016 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022018 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022018 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011205 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007483 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008328 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006426 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008834 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009654 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006688 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010092 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014730 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014730 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006317 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010524 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005921 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009124 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009124 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010524 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006246 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021772 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007914 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007914 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006317 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021772 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010815 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012901 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010803 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013927 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006619 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013912 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016026 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008831 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009191 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018642 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012179 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008133 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006549 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008682 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017361 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005895 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006057 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020425 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008831 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010803 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008682 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012901 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017361 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013912 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009191 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020425 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012179 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008133 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006549 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005895 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006057 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013927 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018642 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006619 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.005660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4811 %
Double Excitation Contribution : 3.5189 %
||T1||/||T2|| : 5.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689546 |
| 7 2 | 1 1 | 4 | | 0.689546 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043620 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.075922 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043620 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.075922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037518
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453866 12.350309
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.790158315252427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9976 %
Double Excitation Contribution : 2.0024 %
||T1||/||T2|| : 6.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693750 |
| 7 2 | 1 1 | 4 | | -0.693750 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006997 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006997 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.008490 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009749 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.008490 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009749 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012901 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008831 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015228 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014472 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.010391 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021029 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013927 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014809 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007045 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013026 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008287 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007045 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012901 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008831 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.010391 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021029 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015228 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014472 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013927 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013026 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008287 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014809 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009423 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008314 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009423 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008314 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022018 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006016 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022018 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.011205 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007483 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008328 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014730 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006426 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008834 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009654 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006688 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010092 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014730 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010524 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005921 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009124 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.007914 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.007914 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006317 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010524 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009124 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021772 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006246 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021772 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006317 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010815 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006016 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022018 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022018 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.011205 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007483 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008328 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006426 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008834 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009654 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006688 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010092 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014730 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014730 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006317 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010524 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005921 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009124 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009124 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010524 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006246 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021772 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.007914 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.007914 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006317 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021772 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010815 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012901 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010803 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013927 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006619 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013912 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016026 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008831 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.009191 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018642 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012179 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.008133 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006549 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008682 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017361 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.005895 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.006057 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020425 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008831 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010803 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008682 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012901 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017361 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013912 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.009191 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020425 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012179 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.008133 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006549 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.005895 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.006057 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013927 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018642 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006619 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.005660
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.922816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4115703236 11.1993982036
2 0.4413894960 12.0108191623
3 0.8418752033 22.9085896147
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.832453506179036
@@ 8 2 -108.802634333715545
@@ 8 3 -108.402148626401001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4553 %
Double Excitation Contribution (+/-): 0.0934 % / 0.4513 %
||T1||/||T2|| : 13.5127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696755 |
| 7 2 | 1 1 | 4 | | 0.696755 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003806 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003806 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004472 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005083 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004472 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005083 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003710 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004965 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006407 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008295 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008501 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003975 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003207 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007242 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004015 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003207 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003710 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007164 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008295 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004241 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008501 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004965 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006407 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003256 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007242 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004015 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003975 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004950 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004321 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004950 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004321 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003428 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004720 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003526 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005783 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003688 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003649 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004148 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007373 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004195 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004474 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004744 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003304 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005187 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003744 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003170 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003110 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005533 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004003 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003313 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004114 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005288 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004513 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006078 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004050 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003780 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005848 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003873 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012810 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003725 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004665 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003175 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010663 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002997 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003758 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005139 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003428 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004720 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003526 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005783 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003688 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003649 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004148 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004195 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003744 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004474 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004744 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003304 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005187 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003170 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007373 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002997 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005288 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005533 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004513 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003110 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003758 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003873 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012810 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003780 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005848 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003175 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010663 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003725 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004665 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004003 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006078 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003313 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004114 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004050 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005139 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004714 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006710 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005014 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006948 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003466 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003393 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003333 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006623 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005328 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008185 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003208 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004418 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004173 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006302 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006158 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004318 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003228 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004445 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006902 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005938 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003148 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003051 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010204 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003208 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004418 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004445 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007164 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004241 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005014 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006902 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004714 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006710 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005938 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003333 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006623 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004172 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003256 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010204 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006158 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004318 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003228 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003148 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003051 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006948 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006302 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003466 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003393 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005328 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.002952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9377 %
Double Excitation Contribution (+/-): 0.1188 % / 0.9434 %
||T1||/||T2|| : 9.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696877 |
| 7 2 | 1 1 | 4 | | -0.696877 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022449 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040475 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022449 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1837 %
Double Excitation Contribution (+/-): 0.4330 % / 98.3833 %
||T1||/||T2|| : 0.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.065017 |
| 8 1 | 1 3 | 3 | | 0.087042 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.688598 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.688598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.021760
Printed all double excitations greater than 0.198813
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= 0.841875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411820 11.206190
2 0.441777 12.021355
3 0.843703 22.958326
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= 0.843703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411815 11.206057
2 0.441770 12.021174
3 0.843663 22.957250
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.400360390079186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4560 %
Double Excitation Contribution (+/-): 0.0932 % / 0.4508 %
||T1||/||T2|| : 13.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696751 |
| 7 2 | 1 1 | 4 | | 0.696751 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003806 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003806 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004473 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005084 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004473 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005084 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003707 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004966 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006417 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008289 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008506 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003973 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003208 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007236 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004015 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003208 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003707 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007137 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008289 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004232 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008506 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004966 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006417 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003253 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007236 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004015 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003973 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004953 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004324 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004953 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004324 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011369 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003423 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004718 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003525 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005775 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003685 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003647 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007368 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004193 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004472 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004742 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003296 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005186 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003745 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003170 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003109 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005534 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004002 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003314 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004114 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005286 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004512 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006072 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004048 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003768 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005837 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003852 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012790 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003724 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004661 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003174 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010656 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003756 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005138 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003423 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004718 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003525 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011369 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005775 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003685 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003647 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004193 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003745 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004472 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004742 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003296 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005186 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003170 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007368 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005286 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005534 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004512 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003109 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003756 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003852 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012790 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003768 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005837 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003174 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010656 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003724 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004661 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004002 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006072 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003314 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004114 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004048 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005138 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004712 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006706 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005025 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006945 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003462 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003388 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003318 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006611 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005326 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008180 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004414 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004168 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006295 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006152 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004318 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003226 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004442 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006877 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005948 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003144 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003046 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010194 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004414 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004442 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007137 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004232 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005025 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006877 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004712 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006706 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005948 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003318 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006611 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004168 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003253 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010194 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006152 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004318 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003226 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003144 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003046 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006945 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006295 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003462 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003388 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005326 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.002950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9436 %
Double Excitation Contribution (+/-): 0.1186 % / 0.9378 %
||T1||/||T2|| : 9.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696888 |
| 7 2 | 1 1 | 4 | | -0.696889 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022398 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040191 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022398 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1894 %
Double Excitation Contribution (+/-): 0.4313 % / 98.3793 %
||T1||/||T2|| : 0.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.065227 |
| 8 1 | 1 3 | 3 | | 0.087219 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.688579 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.688579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.021812
Printed all double excitations greater than 0.198807
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= 0.441770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412842 11.234008
2 0.443371 12.064738
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= 0.443371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412839 11.233920
2 0.443367 12.064621
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.800657145769705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0925 % / 0.4486 %
||T1||/||T2|| : 13.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696718 |
| 7 2 | 1 1 | 4 | | 0.696718 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003813 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003813 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004474 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005089 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004474 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005089 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003701 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004984 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006449 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008281 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008521 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003965 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003215 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007214 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004014 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003215 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003701 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007045 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008281 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004197 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008521 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004984 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006449 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003236 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007214 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004014 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003965 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004960 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004334 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004960 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004334 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003407 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004708 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003522 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005740 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003665 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003643 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007354 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004168 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004468 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004736 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003269 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005184 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003738 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003171 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003102 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005540 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004001 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003318 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004112 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005279 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004510 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006049 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004043 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003724 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005798 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003786 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012685 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003711 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004638 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003170 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010635 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003752 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005135 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003407 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004708 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003522 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005740 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003665 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003643 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004168 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003738 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004468 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004736 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003269 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005184 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003171 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007354 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005279 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005540 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004510 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003102 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003752 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003786 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012685 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003724 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005798 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003170 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010635 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003711 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004638 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004001 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006049 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003318 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004112 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004043 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005135 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004708 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006692 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005065 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006931 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003449 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003375 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003244 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006532 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005307 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008157 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004401 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004127 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006269 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006129 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004316 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003222 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004429 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006773 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005987 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003132 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003023 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010153 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004401 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004429 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007045 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004197 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005065 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006773 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004708 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006692 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005987 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003244 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006532 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004127 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003236 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010153 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006129 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004316 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003222 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003132 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003023 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006931 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006269 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003449 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003375 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005307 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9677 %
Double Excitation Contribution (+/-): 0.1177 % / 0.9147 %
||T1||/||T2|| : 9.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696935 |
| 7 2 | 1 1 | 4 | | -0.696935 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022218 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039029 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022218 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020321
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412900 11.235579
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.831123898251263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.0925 % / 0.4486 %
||T1||/||T2|| : 13.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696718 |
| 7 2 | 1 1 | 4 | | 0.696718 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003813 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003813 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004474 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005089 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004474 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005089 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003701 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004984 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006449 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008281 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008521 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003965 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003215 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007214 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004014 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003215 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003701 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007045 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008281 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004197 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008521 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004984 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006449 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003236 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007214 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004014 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003965 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004960 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004334 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004960 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004334 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | 0.003407 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004708 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003522 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005740 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003665 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003643 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004147 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007354 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.004168 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004468 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004736 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003269 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005184 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003738 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003171 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003102 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005540 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004001 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003318 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004112 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005279 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004510 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006049 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004043 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003724 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005798 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002986 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003786 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012685 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003711 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004638 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003170 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010635 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002996 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003752 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005135 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | 0.003407 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004708 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003522 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005740 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003665 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003643 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004147 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.004168 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003738 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004468 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004736 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003269 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005184 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003171 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007354 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002996 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005279 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005540 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004510 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003102 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003752 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003786 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012685 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003724 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005798 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003170 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002986 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010635 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003711 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004638 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004001 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006049 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003318 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004112 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004043 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005135 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004708 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006692 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005065 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006931 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003449 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003375 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.003244 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.006532 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005307 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008157 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003207 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004401 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004127 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006269 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006129 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004316 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003222 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004429 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.006773 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005987 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003132 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003023 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010153 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003207 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004401 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004429 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007045 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004197 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005065 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.006773 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004708 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006692 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005987 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.003244 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.006532 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004127 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003236 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010153 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006129 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004316 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003222 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003132 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003023 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006931 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006269 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003449 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003375 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005307 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9340482108
Total MP2 energy: -109.2262756118
Total CC2 energy: -109.2294910583
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9541744 | 25.96441 | 209417.077 | 94.92 |
| ^1Ag | 2 | 0.9938701 | 27.04458 | 218129.268 | 95.73 |
| ^1Ag | 3 | 1.0767525 | 29.29992 | 236319.847 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8794328 | 23.93058 | 193013.185 | 99.26 |
| ^3Ag | 2 | 0.9636686 | 26.22276 | 211500.802 | 98.72 |
| ^3Ag | 3 | 1.0055315 | 27.36190 | 220688.659 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5602820 | 15.24605 | 122967.690 | 94.36 |
| ^1B3u | 2 | 1.0039784 | 27.31964 | 220347.789 | 95.69 |
| ^1B3u | 3 | 1.0728385 | 29.19342 | 235460.835 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4542385 | 12.36046 | 99693.820 | 98.82 |
| ^3B3u | 2 | 0.9789817 | 26.63945 | 214861.655 | 98.73 |
| ^3B3u | 3 | 1.0330145 | 28.10976 | 226720.480 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5602820 | 15.24605 | 122967.690 | 94.36 |
| ^1B2u | 2 | 1.0039784 | 27.31964 | 220347.789 | 95.69 |
| ^1B2u | 3 | 1.0728385 | 29.19342 | 235460.835 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4542385 | 12.36046 | 99693.820 | 98.82 |
| ^3B2u | 2 | 0.9789817 | 26.63945 | 214861.655 | 98.73 |
| ^3B2u | 3 | 1.0330145 | 28.10976 | 226720.480 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0804396 | 29.40026 | 237129.091 | 97.11 |
| ^1B1g | 2 | 1.0835082 | 29.48376 | 237802.555 | 97.38 |
| ^1B1g | 3 | 1.7027471 | 46.33410 | 373709.780 | 12.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0575526 | 28.77747 | 232105.970 | 99.30 |
| ^3B1g | 2 | 1.0838607 | 29.49335 | 237879.918 | 99.19 |
| ^3B1g | 3 | 1.7215293 | 46.84520 | 377832.004 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4807931 | 13.08305 | 105521.894 | 98.21 |
| ^1B1u | 2 | 0.6904422 | 18.78789 | 151534.547 | 97.90 |
| ^1B1u | 3 | 0.8457340 | 23.01359 | 185617.152 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3776868 | 10.27738 | 82892.672 | 99.61 |
| ^3B1u | 2 | 0.4221433 | 11.48710 | 92649.749 | 99.59 |
| ^3B1u | 3 | 0.7988685 | 21.73832 | 175331.370 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4097753 | 11.15055 | 89935.293 | 96.06 |
| ^1B2g | 2 | 0.9491465 | 25.82759 | 208313.582 | 97.06 |
| ^1B2g | 3 | 1.1003392 | 29.94175 | 241496.537 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3538863 | 9.62974 | 77669.072 | 99.04 |
| ^3B2g | 2 | 0.9224780 | 25.10190 | 202460.510 | 99.20 |
| ^3B2g | 3 | 1.0815851 | 29.43143 | 237380.488 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4097753 | 11.15055 | 89935.293 | 96.06 |
| ^1B3g | 2 | 0.9491465 | 25.82759 | 208313.582 | 97.06 |
| ^1B3g | 3 | 1.1003392 | 29.94175 | 241496.537 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3538863 | 9.62974 | 77669.072 | 99.04 |
| ^3B3g | 2 | 0.9224780 | 25.10190 | 202460.510 | 99.20 |
| ^3B3g | 3 | 1.0815851 | 29.43143 | 237380.488 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4624085 | 12.58278 | 101486.935 | 98.58 |
| ^1Au | 2 | 0.4807930 | 13.08304 | 105521.873 | 98.21 |
| ^1Au | 3 | 1.2894304 | 35.08719 | 282997.252 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4221442 | 11.48713 | 92649.952 | 99.59 |
| ^3Au | 2 | 0.4594739 | 12.50292 | 100842.859 | 99.44 |
| ^3Au | 3 | 1.2727305 | 34.63276 | 279332.058 | 98.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2753166398
2 ^1Ag -108.2356209769
3 ^1Ag -108.1527385975
1 ^3Ag -108.3500582724
2 ^3Ag -108.2658224901
3 ^3Ag -108.2239595316
1 ^1B3u -108.6692090313
2 ^1B3u -108.2255126523
3 ^1B3u -108.1566525472
1 ^3B3u -108.7752525894
2 ^3B3u -108.2505093139
3 ^3B3u -108.1964765333
1 ^1B2u -108.6692090313
2 ^1B2u -108.2255126523
3 ^1B2u -108.1566525472
1 ^3B2u -108.7752525894
2 ^3B2u -108.2505093139
3 ^3B2u -108.1964765333
1 ^1B1g -108.1490514132
2 ^1B1g -108.1459828827
3 ^1B1g -107.5267439964
1 ^3B1g -108.1719384372
2 ^3B1g -108.1456303910
3 ^3B1g -107.5079617632
1 ^1B1u -108.7486979277
2 ^1B1u -108.5390488553
3 ^1B1u -108.3837570794
1 ^3B1u -108.8518042530
2 ^3B1u -108.8073477351
3 ^3B1u -108.4306225506
1 ^1B2g -108.8197157086
2 ^1B2g -108.2803445331
3 ^1B2g -108.1291518632
1 ^3B2g -108.8756047265
2 ^3B2g -108.3070130895
3 ^3B2g -108.1479059626
1 ^1B3g -108.8197157086
2 ^1B3g -108.2803445331
3 ^1B3g -108.1291518632
1 ^3B3g -108.8756047265
2 ^3B3g -108.3070130895
3 ^3B3g -108.1479059626
1 ^1Au -108.7670825531
2 ^1Au -108.7486980235
3 ^1Au -107.9400606913
1 ^3Au -108.8073468106
2 ^3Au -108.7700171809
3 ^3Au -107.9567605418
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2294910583
Total CCSD energy: -109.2339730500
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9036674 | 24.59004 | 198332.070 | 24.90 |
| ^1Ag | 2 | 0.9087851 | 24.72930 | 199455.274 | 3.49 |
| ^1Ag | 3 | 0.9576516 | 26.05903 | 210180.234 | 85.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8745330 | 23.79725 | 191937.795 | 98.78 |
| ^3Ag | 2 | 0.9615852 | 26.16606 | 211043.561 | 98.56 |
| ^3Ag | 3 | 1.0080254 | 27.42977 | 221236.002 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5451199 | 14.83347 | 119639.983 | 88.58 |
| ^1B3u | 2 | 0.9478925 | 25.79347 | 208038.352 | 15.17 |
| ^1B3u | 3 | 0.9989001 | 27.18146 | 219233.237 | 74.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4488598 | 12.21410 | 98513.330 | 98.33 |
| ^3B3u | 2 | 0.8685836 | 23.63536 | 190632.068 | 7.45 |
| ^3B3u | 3 | 0.9471004 | 25.77191 | 207864.502 | 4.86 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5451199 | 14.83347 | 119639.983 | 88.58 |
| ^1B2u | 2 | 0.9478925 | 25.79347 | 208038.352 | 15.17 |
| ^1B2u | 3 | 0.9989001 | 27.18146 | 219233.237 | 74.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4488598 | 12.21410 | 98513.330 | 98.33 |
| ^3B2u | 2 | 0.8685836 | 23.63536 | 190632.068 | 7.45 |
| ^3B2u | 3 | 0.9471004 | 25.77191 | 207864.502 | 4.86 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8866155 | 24.12603 | 194589.599 | 0.33 |
| ^1B1g | 2 | 1.0300011 | 28.02776 | 226059.115 | 60.72 |
| ^1B1g | 3 | 1.0489764 | 28.54410 | 230223.711 | 78.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8570704 | 23.32207 | 188105.215 | 0.00 |
| ^3B1g | 2 | 0.9120955 | 24.81938 | 200181.814 | 1.85 |
| ^3B1g | 3 | 0.9685632 | 26.35595 | 212575.051 | 9.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4714213 | 12.82803 | 103465.014 | 96.85 |
| ^1B1u | 2 | 0.6914883 | 18.81635 | 151764.135 | 97.01 |
| ^1B1u | 3 | 0.8476911 | 23.06685 | 186046.693 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3660187 | 9.95988 | 80331.828 | 99.52 |
| ^3B1u | 2 | 0.4148863 | 11.28963 | 91057.020 | 99.48 |
| ^3B1u | 3 | 0.7951968 | 21.63840 | 174525.516 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4073642 | 11.08494 | 89406.102 | 94.40 |
| ^1B2g | 2 | 0.9339193 | 25.41324 | 204971.590 | 93.10 |
| ^1B2g | 3 | 1.0167446 | 27.66703 | 223149.640 | 40.40 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3514302 | 9.56290 | 77130.022 | 98.84 |
| ^3B2g | 2 | 0.9090166 | 24.73560 | 199506.089 | 98.07 |
| ^3B2g | 3 | 0.9691580 | 26.37213 | 212705.582 | 26.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4073642 | 11.08494 | 89406.102 | 94.40 |
| ^1B3g | 2 | 0.9339193 | 25.41324 | 204971.590 | 93.10 |
| ^1B3g | 3 | 1.0167446 | 27.66703 | 223149.640 | 40.40 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3514302 | 9.56290 | 77130.022 | 98.84 |
| ^3B3g | 2 | 0.9090166 | 24.73560 | 199506.089 | 98.07 |
| ^3B3g | 3 | 0.9691580 | 26.37213 | 212705.582 | 26.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4574800 | 12.44866 | 100405.258 | 98.04 |
| ^1Au | 2 | 0.4714212 | 12.82802 | 103464.985 | 96.85 |
| ^1Au | 3 | 1.1023445 | 29.99632 | 241936.656 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4148863 | 11.28963 | 91057.017 | 99.48 |
| ^3Au | 2 | 0.4483854 | 12.20119 | 98409.228 | 99.10 |
| ^3Au | 3 | 0.9228165 | 25.11111 | 202534.803 | 1.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3303056371
2 ^1Ag -108.3251879439
3 ^1Ag -108.2763214333
1 ^3Ag -108.3594400987
2 ^3Ag -108.2723878263
3 ^3Ag -108.2259476473
1 ^1B3u -108.6888531718
2 ^1B3u -108.2860805633
3 ^1B3u -108.2350729158
1 ^3B3u -108.7851132889
2 ^3B3u -108.3653894313
3 ^3B3u -108.2868726823
1 ^1B2u -108.6888531718
2 ^1B2u -108.2860805633
3 ^1B2u -108.2350729158
1 ^3B2u -108.7851132889
2 ^3B2u -108.3653894313
3 ^3B2u -108.2868726823
1 ^1B1g -108.3473575913
2 ^1B1g -108.2039719267
3 ^1B1g -108.1849966286
1 ^3B1g -108.3769026182
2 ^3B1g -108.3218775855
3 ^3B1g -108.2654098444
1 ^1B1u -108.7625517571
2 ^1B1u -108.5424847669
3 ^1B1u -108.3862819355
1 ^3B1u -108.8679543051
2 ^3B1u -108.8190867347
3 ^3B1u -108.4387762815
1 ^1B2g -108.8266088716
2 ^1B2g -108.3000537585
3 ^1B2g -108.2172284714
1 ^3B2g -108.8825428091
2 ^3B2g -108.3249564136
3 ^3B2g -108.2648150978
1 ^1B3g -108.8266088716
2 ^1B3g -108.3000537585
3 ^1B3g -108.2172284714
1 ^3B3g -108.8825428091
2 ^3B3g -108.3249564136
3 ^3B3g -108.2648150978
1 ^1Au -108.7764930283
2 ^1Au -108.7625518854
3 ^1Au -108.1316285255
1 ^3Au -108.8190867500
2 ^3Au -108.7855876112
3 ^3Au -108.3111565797
Total SCF energy: -108.9340482108
Total RSTAR energy: -109.2339730500
Total CC3 energy: -109.2440238297
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8270566 | 22.50536 | 181517.948 | 2.56 |
| ^1Ag | 2 | 0.8371377 | 22.77968 | 183730.496 | 3.05 |
| ^1Ag | 3 | 0.9484765 | 25.80936 | 208166.538 | 87.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8417227 | 22.90444 | 184736.776 | 0.75 |
| ^3Ag | 2 | 0.8722414 | 23.73490 | 191434.866 | 98.47 |
| ^3Ag | 3 | 0.9606216 | 26.13984 | 210832.073 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5406226 | 14.71109 | 118652.943 | 84.47 |
| ^1B3u | 2 | 0.8583933 | 23.35807 | 188395.545 | 8.83 |
| ^1B3u | 3 | 0.9270947 | 25.22753 | 203473.761 | 2.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4484677 | 12.20343 | 98427.287 | 97.89 |
| ^3B3u | 2 | 0.7831793 | 21.31139 | 171887.995 | 2.74 |
| ^3B3u | 3 | 0.8468946 | 23.04518 | 185871.884 | 3.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5406226 | 14.71109 | 118652.943 | 84.47 |
| ^1B2u | 2 | 0.8583933 | 23.35807 | 188395.545 | 8.83 |
| ^1B2u | 3 | 0.9270947 | 25.22753 | 203473.761 | 2.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4484677 | 12.20343 | 98427.287 | 97.89 |
| ^3B2u | 2 | 0.7831793 | 21.31139 | 171887.995 | 2.74 |
| ^3B2u | 3 | 0.8468946 | 23.04518 | 185871.884 | 3.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8005118 | 21.78304 | 175692.041 | 0.24 |
| ^1B1g | 2 | 0.9816500 | 26.71206 | 215447.280 | 1.96 |
| ^1B1g | 3 | 0.9903235 | 26.94807 | 217350.888 | 18.75 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7690445 | 20.92676 | 168785.748 | 0.00 |
| ^3B1g | 2 | 0.8417225 | 22.90444 | 184736.740 | 0.75 |
| ^3B1g | 3 | 0.8921855 | 24.27760 | 195812.078 | 2.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4663661 | 12.69047 | 102355.519 | 96.48 |
| ^1B1u | 2 | 0.6702343 | 18.23800 | 147099.427 | 96.60 |
| ^1B1u | 3 | 0.8452095 | 22.99932 | 185502.031 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3655444 | 9.94697 | 80227.721 | 99.49 |
| ^3B1u | 2 | 0.4129067 | 11.23576 | 90622.547 | 99.46 |
| ^3B1u | 3 | 0.7896941 | 21.48867 | 173317.830 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4061959 | 11.05315 | 89149.695 | 93.30 |
| ^1B2g | 2 | 0.9225933 | 25.10504 | 202485.823 | 83.50 |
| ^1B2g | 3 | 0.9542174 | 25.96557 | 209426.500 | 33.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3504009 | 9.53489 | 76904.113 | 98.65 |
| ^3B2g | 2 | 0.8862751 | 24.11677 | 194514.894 | 41.43 |
| ^3B2g | 3 | 0.9030096 | 24.57214 | 198187.699 | 93.29 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4061959 | 11.05315 | 89149.695 | 93.30 |
| ^1B3g | 2 | 0.9225933 | 25.10504 | 202485.823 | 83.50 |
| ^1B3g | 3 | 0.9542174 | 25.96557 | 209426.500 | 33.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3504009 | 9.53489 | 76904.113 | 98.65 |
| ^3B3g | 2 | 0.8862751 | 24.11677 | 194514.894 | 41.43 |
| ^3B3g | 3 | 0.9030096 | 24.57214 | 198187.699 | 93.29 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4538655 | 12.35031 | 99611.966 | 98.00 |
| ^1Au | 2 | 0.4663660 | 12.69046 | 102355.502 | 96.48 |
| ^1Au | 3 | 1.0038216 | 27.31537 | 220313.368 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4128999 | 11.23558 | 90621.059 | 99.46 |
| ^3Au | 2 | 0.4433667 | 12.06462 | 97307.739 | 98.97 |
| ^3Au | 3 | 0.8436634 | 22.95725 | 185162.721 | 1.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4169671977
2 ^1Ag -108.4068860878
3 ^1Ag -108.2955472850
1 ^3Ag -108.4023011354
2 ^3Ag -108.3717823953
3 ^3Ag -108.2834022129
1 ^1B3u -108.7034012360
2 ^1B3u -108.3856305596
3 ^1B3u -108.3169291499
1 ^3B3u -108.7955561060
2 ^3B3u -108.4608444906
3 ^3B3u -108.3971292032
1 ^1B2u -108.7034012360
2 ^1B2u -108.3856305596
3 ^1B2u -108.3169291499
1 ^3B2u -108.7955561060
2 ^3B2u -108.4608444906
3 ^3B2u -108.3971292032
1 ^1B1g -108.4435119835
2 ^1B1g -108.2623737828
3 ^1B1g -108.2537003056
1 ^3B1g -108.4749793685
2 ^3B1g -108.4023013027
3 ^3B1g -108.3518383489
1 ^1B1u -108.7776577648
2 ^1B1u -108.5737895201
3 ^1B1u -108.3988143778
1 ^3B1u -108.8784794335
2 ^3B1u -108.8311171184
3 ^3B1u -108.4543296846
1 ^1B2g -108.8378279257
2 ^1B2g -108.3214305298
3 ^1B2g -108.2898064776
1 ^3B2g -108.8936229070
2 ^3B2g -108.3577487510
3 ^3B2g -108.3410142235
1 ^1B3g -108.8378279257
2 ^1B3g -108.3214305298
3 ^1B3g -108.2898064776
1 ^3B3g -108.8936229070
2 ^3B3g -108.3577487510
3 ^3B3g -108.3410142235
1 ^1Au -108.7901583153
2 ^1Au -108.7776578415
3 ^1Au -108.2402022569
1 ^3Au -108.8311238983
2 ^3Au -108.8006571458
3 ^3Au -108.4003603901
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1864.602 411.275
Date and time (Linux) : Wed Oct 9 08:32:49 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 minutes 5 seconds
Total wall time used in DALTON: 6 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 08:32:49 2019
Host name : nazare089.cluster
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