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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:16:24 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
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: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.664883 0.000000 1.000000 0.000000
IC 22.664883 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22297.89 MHz ( 0.743777 cm-1)
@ Nuclear repulsion energy : 14.411764705882 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: 0.04 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
-15.668244 -1.118957 -0.549745
Huckel EHT eigenvalues for symmetry : 2
-0.561167
Huckel EHT eigenvalues for symmetry : 3
-0.561167
Huckel EHT eigenvalues for symmetry : 5
-15.668496 -0.889778 -0.382379
Huckel EHT eigenvalues for symmetry : 6
-0.456233
Huckel EHT eigenvalues for symmetry : 7
-0.456233
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:16:24 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.387890270 1.11D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011304
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.449515403 1.49D-01 -6.16D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012665
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.451784286 4.96D-02 -2.27D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012525
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.452092717 7.09D-03 -3.08D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012169
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.452098819 1.55D-03 -6.10D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012199
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.452099104 2.65D-04 -2.85D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012181
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.452099111 2.11D-05 -6.50D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012183
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.452099111 1.29D-06 -5.22D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012183
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.452099111 2.24D-07 -1.28D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.452099110809 2.24D-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 -15.81608502 -1.13518682 -0.51463166 0.84292831 1.08013017
1.81289735 1.95286137 3.65160622
2 B3u -0.42714465 0.89360660 1.80566748
3 B2u -0.42714465 0.89360660 1.80566748
4 B1g 1.95286137
5 B1u -15.81567273 -0.94161391 0.11527885 0.85964446 1.25087003
2.02920496 2.86059984 3.95749159
6 B2g -0.05377962 0.99328666 2.26483897
7 B3g -0.05377962 0.99328666 2.26483897
8 Au 2.02920496
E(LUMO) : -0.05377962 au (symmetry 6)
- E(HOMO) : -0.42714465 au (symmetry 3)
------------------------------------------
gap : 0.37336503 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: -108.452099110809
@ Nuclear repulsion: 14.411764705882
@ Electronic energy: -122.863863816692
@ Final gradient norm: 0.000000223538
Date and time (Linux) : Wed Oct 9 09:16:24 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 0.0040 0.0078 -0.3856 0.1304 0.0674 -0.0000
2 N :s -0.0005 0.6935 0.1868 -1.6765 0.5576 0.4432 -0.0000
3 N :s 0.0018 -0.0583 0.0376 2.1960 -0.5762 -0.2684 0.0000
4 N :pz -0.0012 -0.0849 0.6405 -0.2925 -1.0179 -0.3381 0.0000
5 N :pz 0.0008 0.0076 -0.0009 0.4047 1.1347 0.2770 -0.0000
6 N :dxx -0.0004 -0.0033 0.0032 -0.1053 -0.0010 0.1539 -0.3520
7 N :dyy -0.0004 -0.0033 0.0032 -0.1053 -0.0010 0.1539 0.3520
8 N :dzz -0.0004 0.0080 -0.0193 -0.1341 0.1436 -0.3925 -0.0000
Orbital 8
1 N :s 0.1994
2 N :s 2.1048
3 N :s -0.2348
4 N :pz 0.0598
5 N :pz -0.0590
6 N :dxx -0.5680
7 N :dyy -0.5680
8 N :dzz -0.4766
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6064 -1.0569 -0.0407
2 N :px 0.0701 1.1274 0.1112
3 N :dxz -0.0208 -0.0143 0.6846
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6064 -1.0569 -0.0407
2 N :py 0.0701 1.1274 0.1112
3 N :dyz -0.0208 -0.0143 0.6846
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.7040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0120 -0.0066 -0.1725 0.5213 0.0000 0.2752
2 N :s -0.0003 0.7699 -0.2893 -0.8029 2.0174 0.0000 0.9049
3 N :s 0.0003 -0.0327 -0.1535 0.7876 -3.4538 0.0000 -1.9364
4 N :pz -0.0009 0.1304 0.7038 -0.8829 -0.4671 0.0000 -0.1305
5 N :pz 0.0014 -0.0187 0.2706 1.2945 1.4680 -0.0000 1.0357
6 N :dxx -0.0003 -0.0008 -0.0040 -0.0473 0.0901 -0.3551 0.3139
7 N :dyy -0.0003 -0.0008 -0.0040 -0.0473 0.0901 0.3551 0.3139
8 N :dzz -0.0004 -0.0040 0.0109 -0.0651 0.1563 -0.0000 -0.4478
Orbital 8
1 N :s 0.1197
2 N :s 1.8830
3 N :s 0.5639
4 N :pz 0.0765
5 N :pz -0.4028
6 N :dxx -0.5880
7 N :dyy -0.5880
8 N :dzz -0.5674
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6628 -1.0432 0.1210
2 N :px 0.1148 1.3672 -0.2501
3 N :dxz 0.0080 0.0415 0.7416
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6628 -1.0432 0.1210
2 N :py 0.1148 1.3672 -0.2501
3 N :dyz 0.0080 0.0415 0.7416
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7103
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 09:16:24 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8161
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8157
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1320722641654015
Iter. 1: Coupled cluster CC2 energy : -109.1272329504242293
Iter. 2: Coupled cluster CC2 energy : -109.1813865001497703
Iter. 3: Coupled cluster CC2 energy : -109.2008625529145718
Iter. 4: Coupled cluster CC2 energy : -109.2017152852430115
Iter. 5: Coupled cluster CC2 energy : -109.2020877016414602
Iter. 6: Coupled cluster CC2 energy : -109.2020411432342115
Iter. 7: Coupled cluster CC2 energy : -109.2020405359922961
Iter. 8: Coupled cluster CC2 energy : -109.2020444080205408
Iter. 9: Coupled cluster CC2 energy : -109.2020433818675542
Iter. 10: Coupled cluster CC2 energy : -109.2020437313460093
Iter. 11: Coupled cluster CC2 energy : -109.2020436457170121
Iter. 12: Coupled cluster CC2 energy : -109.2020436432041350
CC2 energy converged to within 0.10D-07 is -109.202043643204
Final 2-norm of the CC vector function: 1.10722433D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4520991108
Total MP2 energy: -109.1320722642
Total CC2 energy: -109.2020436432
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.977
Start vector guessed from diagonal
... selected element no.531
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5687181252 15.4756074129
2 0.6642801347 18.0759819691
3 0.6976567083 18.9842047373
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.633325517969510
@@ 1 2 -108.537763508477113
@@ 1 3 -108.504386934864044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5937 %
Double Excitation Contribution : 23.4063 %
||T1||/||T2|| : 1.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.862653 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.137517 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.145416 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.154497 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.227734 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.154497 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.227736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.175036
Printed all double excitations greater than 0.096760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8431 %
Double Excitation Contribution : 79.1569 %
||T1||/||T2|| : 0.5131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.299688 |
| 3 3 | 1 1 | 13 | | 0.299685 |
| 5 5 | 1 1 | 15 | | -0.144815 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.390098 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.676673 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.390097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.091309
Printed all double excitations greater than 0.177940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0184 %
Double Excitation Contribution : 82.9816 %
||T1||/||T2|| : 0.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.289797 |
| 3 3 | 1 1 | 13 | | -0.289781 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.631836 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.631802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.082507
Printed all double excitations greater than 0.182189
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.573
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5175807806 14.0840894800
2 0.7054354591 19.1958753132
3 0.7069668114 19.2375455285
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.684462862627029
@@ 1 2 -108.496608184091869
@@ 1 3 -108.495076831810110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3520 %
Double Excitation Contribution (+/-): 2.2074 % / 4.4406 %
||T1||/||T2|| : 3.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.957718 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.054472 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.080490 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.081056 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.102007 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.054472 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.080490 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.081056 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.102007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0323 %
Double Excitation Contribution (+/-): 0.6667 % / 71.3010 %
||T1||/||T2|| : 0.6241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.371891 |
| 3 3 | 1 1 | 13 | | -0.371891 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.835432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.105891
Printed all double excitations greater than 0.169668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3309 %
Double Excitation Contribution (+/-): 68.8153 % / 0.8538 %
||T1||/||T2|| : 0.6598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.383315 |
| 3 3 | 1 1 | 13 | | 0.383315 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.823747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.110147
Printed all double excitations greater than 0.166936
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.788
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4690107915 12.7624328463
2 0.8199729061 22.3125977892
3 0.8339274020 22.6923189378
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.733032851697160
@@ 2 2 -108.382070737120500
@@ 2 3 -108.368116241251229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1766 %
Double Excitation Contribution : 29.8234 %
||T1||/||T2|| : 1.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.821868 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.159578 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.159479 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.117632 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.305018 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254745 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.210264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.167543
Printed all double excitations greater than 0.109222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9928 %
Double Excitation Contribution : 62.0072 %
||T1||/||T2|| : 0.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.484345 |
| 6 5 | 1 1 | 11 | | -0.376364 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.406744 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.466628 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.250655 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.310540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.123277
Printed all double excitations greater than 0.157489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.011003 |
| 4 3 | 1 1 | 10 | | -0.010993 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499804 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499833 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500175 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003111
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4181001854 11.3770847825
2 0.7898096742 21.4918144965
3 0.8339248252 22.6922488219
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.783943457828755
@@ 2 2 -108.412233969035483
@@ 2 3 -108.368118817962738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8872 %
Double Excitation Contribution (+/-): 1.7818 % / 5.3310 %
||T1||/||T2|| : 3.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.955879 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.058247 |
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.086067 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.077715 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.064342 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097417 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.095074 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.118803 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.059508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.192756
Printed all double excitations greater than 0.053340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6779 %
Double Excitation Contribution (+/-): 10.2326 % / 33.0895 %
||T1||/||T2|| : 1.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.651399 |
| 6 5 | 1 1 | 11 | | -0.364149 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.465903 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.312468 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.282159 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.131659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.150569
Printed all double excitations greater than 0.131639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1075 %
Double Excitation Contribution (+/-): 0.0499 % / 99.8426 %
||T1||/||T2|| : 0.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.008836 |
| 1 2 | 4 1 | 8 | | -0.017828 |
| 4 3 | 1 1 | 10 | | -0.025598 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.520219 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.552123 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.272279 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.590601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.006556
Printed all double excitations greater than 0.199893
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.788
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4690112789 12.7624461090
2 0.8199731534 22.3126045185
3 0.8339273922 22.6923186714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.733032364302744
@@ 3 2 -108.382070489824940
@@ 3 3 -108.368116251040036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1766 %
Double Excitation Contribution : 29.8234 %
||T1||/||T2|| : 1.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.821869 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.210264 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.159480 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.117630 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254745 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.159576 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.305018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.167543
Printed all double excitations greater than 0.109222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9935 %
Double Excitation Contribution : 62.0065 %
||T1||/||T2|| : 0.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.484349 |
| 7 5 | 1 1 | 11 | | -0.376370 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.466632 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.406742 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.310547 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.250657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.123278
Printed all double excitations greater than 0.157488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.010996 |
| 4 2 | 1 1 | 5 | | -0.010997 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499932 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499929 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499963 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.499906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003110
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4180998128 11.3770746454
2 0.7898097145 21.4918155943
3 0.8339216688 22.6921629315
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.783943830361537
@@ 3 2 -108.412233928694846
@@ 3 3 -108.368121974374617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8873 %
Double Excitation Contribution (+/-): 1.7818 % / 5.3310 %
||T1||/||T2|| : 3.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.955879 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.059506 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.077710 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.064341 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.118803 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.086072 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.097417 |
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.058248 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.095074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.192756
Printed all double excitations greater than 0.053339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6780 %
Double Excitation Contribution (+/-): 10.2326 % / 33.0894 %
||T1||/||T2|| : 1.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.651399 |
| 7 5 | 1 1 | 11 | | 0.364149 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.282159 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.465903 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.312468 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.131665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.150570
Printed all double excitations greater than 0.131639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1005 %
Double Excitation Contribution (+/-): 0.0002 % / 99.8992 %
||T1||/||T2|| : 0.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.022423 |
| 4 2 | 1 1 | 5 | | 0.022419 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499688 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499726 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499665 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.499902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.006342
Printed all double excitations greater than 0.199899
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.669
Start vector guessed from diagonal
... selected element no.672
Start vector guessed from diagonal
... selected element no.600
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6976571549 18.9842168878
2 0.7028611511 19.1258248284
3 0.7467296875 20.3195484272
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.504386488340074
@@ 4 2 -108.499182492120454
@@ 4 3 -108.455313955716065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4429 %
Double Excitation Contribution : 90.5571 %
||T1||/||T2|| : 0.3229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.215870 |
| 3 2 | 1 1 | 3 | | 0.215853 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.439378 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.501870 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.501901 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.439409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.061458
Printed all double excitations greater than 0.190323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7675 %
Double Excitation Contribution : 91.2325 %
||T1||/||T2|| : 0.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.207941 |
| 3 2 | 1 1 | 3 | | 0.207953 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.473875 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.473877 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.473843 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.473845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.059220
Printed all double excitations greater than 0.191031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.523849 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.464851 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.474363 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.533362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7022031137 19.1079187209
2 0.7054352603 19.1958699032
3 0.7467283605 20.3195123185
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.499840529483947
@@ 4 2 -108.496608382907581
@@ 4 3 -108.455315282686684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7839 %
Double Excitation Contribution (+/-): 0.6563 % / 71.5598 %
||T1||/||T2|| : 0.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.370237 |
| 3 2 | 1 1 | 3 | | 0.370217 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.356342 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474497 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474520 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.356361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.105421
Printed all double excitations greater than 0.169960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0325 %
Double Excitation Contribution (+/-): 0.6669 % / 71.3005 %
||T1||/||T2|| : 0.6241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.371892 |
| 3 2 | 1 1 | 3 | | -0.371893 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.385736 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.449697 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.449695 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.385734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.105892
Printed all double excitations greater than 0.169667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.000486 |
| 2 3 | 2 1 | 6 | | 0.001343 |
| 3 2 | 1 1 | 3 | | -0.000485 |
| 3 2 | 2 1 | 4 | | -0.001339 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.556850 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.432530 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.435166 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.559877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000403
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3273211358 8.9068611864
2 0.3631424171 9.8816078346
3 0.4301460270 11.7048688064
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.874722507401870
@@ 5 2 -108.838901226104625
@@ 5 3 -108.771897616228145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9457 %
Double Excitation Contribution : 3.0543 %
||T1||/||T2|| : 5.6339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.694112 |
| 7 3 | 1 1 | 16 | | 0.694112 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039376 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.052552 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.038370 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.038370 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.052552 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039376 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.054568 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1250 %
Double Excitation Contribution : 4.8750 %
||T1||/||T2|| : 4.4173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.746318 |
| 6 2 | 1 1 | 13 | | -0.436234 |
| 7 3 | 1 1 | 16 | | -0.436234 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.088775 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082353 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8309 %
Double Excitation Contribution : 7.1691 %
||T1||/||T2|| : 3.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.194539 |
| 5 1 | 1 2 | 7 | | 0.936322 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.131185 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117103 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192698
Printed all double excitations greater than 0.053550
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844897666 5.0202219204
2 0.2426949437 6.6040653582
3 0.3216583132 8.7527679442
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.017553876652954
@@ 5 2 -108.959348699526885
@@ 5 3 -108.880385330027408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3203 %
Double Excitation Contribution (+/-): 0.2459 % / 0.4338 %
||T1||/||T2|| : 12.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686640 |
| 7 3 | 1 1 | 16 | | 0.686640 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.019827 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.017655 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.019402 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.017655 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019827 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.019402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2992 %
Double Excitation Contribution (+/-): 0.1840 % / 0.5168 %
||T1||/||T2|| : 11.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.700894 |
| 7 3 | 1 1 | 16 | | -0.700894 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.020850 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.022097 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017931 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.022097 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.020850 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.017931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5709 %
Double Excitation Contribution (+/-): 0.4741 % / 0.9550 %
||T1||/||T2|| : 8.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.965513 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043139 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043139 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.035845 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.035845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023909
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797653453 7.6128023000
2 0.4129713512 11.2375221065
3 0.6357245680 17.2989454720
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.922278297888880
@@ 6 2 -108.789072291957154
@@ 6 3 -108.566319075189568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6557 %
Double Excitation Contribution : 6.3443 %
||T1||/||T2|| : 3.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.954714 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.098402 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131502 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.054876 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058202 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193552
Printed all double excitations greater than 0.050376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9873 %
Double Excitation Contribution : 3.0127 %
||T1||/||T2|| : 5.6738
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 | 7 | | 0.978411 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.039726 |
| 6 2 2 1 | 3 2 1 2 | 15 4 | 84 | 0.039891 |
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.043909 |
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.042189 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043915 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | 0.043616 |
| 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.035912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8580 %
Double Excitation Contribution : 22.1420 %
||T1||/||T2|| : 1.8752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.822315 |
| 6 1 | 1 2 | 4 | | -0.277998 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.142761 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.321902 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.229662 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.094641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.176474
Printed all double excitations greater than 0.094111
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2414585833 6.5704222820
2 0.3667453108 9.9796475605
3 0.6214072694 16.9093519586
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.960585059864812
@@ 6 2 -108.835298332362456
@@ 6 3 -108.580636373799010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2850 %
Double Excitation Contribution (+/-): 0.5360 % / 1.1790 %
||T1||/||T2|| : 7.5703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.972777 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036989 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.037580 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040853 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026889 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032792 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052791 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1043 %
Double Excitation Contribution (+/-): 0.2162 % / 0.6795 %
||T1||/||T2|| : 10.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983316 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 2 1 2 | 15 4 | (-) 84 | 0.020415 |
| 5 1 1 2 | 1 4 1 1 | 1 8 | (-) 162 | 0.020735 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.019175 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | (+) 201 | 0.021025 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | 0.021443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0075 %
Double Excitation Contribution (+/-): 1.0001 % / 3.9924 %
||T1||/||T2|| : 4.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.930363 |
| 6 1 | 1 2 | 4 | | -0.244775 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.083302 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.074027 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.125430 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.072640 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.049209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044688
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797653453 7.6128023000
2 0.4129713512 11.2375221065
3 0.6357245680 17.2989454720
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.922278297888880
@@ 7 2 -108.789072291957154
@@ 7 3 -108.566319075189568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6557 %
Double Excitation Contribution : 6.3443 %
||T1||/||T2|| : 3.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.954714 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.098402 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109615 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058202 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.054876 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193552
Printed all double excitations greater than 0.050376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9873 %
Double Excitation Contribution : 3.0127 %
||T1||/||T2|| : 5.6738
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 | 8 | | 0.978411 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.039726 |
| 7 3 3 1 | 1 2 1 2 | 16 4 | 85 | 0.039891 |
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | 0.043616 |
| 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.035912 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.043909 |
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.042189 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8580 %
Double Excitation Contribution : 22.1420 %
||T1||/||T2|| : 1.8752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.822315 |
| 7 1 | 1 2 | 4 | | -0.277998 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.142761 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.229662 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.321902 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.176474
Printed all double excitations greater than 0.094111
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2414585833 6.5704222820
2 0.3667453108 9.9796475605
3 0.6214072694 16.9093519586
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.960585059864812
@@ 7 2 -108.835298332362456
@@ 7 3 -108.580636373799010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2850 %
Double Excitation Contribution (+/-): 0.5360 % / 1.1790 %
||T1||/||T2|| : 7.5703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.972777 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036989 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.037580 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041352 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052791 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032792 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026889 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1043 %
Double Excitation Contribution (+/-): 0.2162 % / 0.6795 %
||T1||/||T2|| : 10.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983316 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 16 4 | (-) 85 | 0.020415 |
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | 0.021443 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | (-) 202 | 0.020735 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.019175 |
| 6 1 3 2 | 3 4 1 1 | 8 8 | (+) 775 | -0.021025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0075 %
Double Excitation Contribution (+/-): 1.0001 % / 3.9924 %
||T1||/||T2|| : 4.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.930363 |
| 7 1 | 1 2 | 4 | | -0.244775 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.083302 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.072640 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.125430 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.074027 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.049209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044688
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2923795475 7.9560522016
2 0.3273210793 8.9068596491
3 1.1076779733 30.1414509113
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.909664095723599
@@ 8 2 -108.874722563894878
@@ 8 3 -108.094365669943528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6380 %
Double Excitation Contribution : 2.3620 %
||T1||/||T2|| : 6.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696107 |
| 7 2 | 1 1 | 3 | | -0.696107 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.033194 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.033194 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.045710 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.043094 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.043094 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.045710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9457 %
Double Excitation Contribution : 3.0543 %
||T1||/||T2|| : 5.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694112 |
| 7 2 | 1 1 | 3 | | 0.694111 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.042382 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.048544 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.048543 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.042383 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.054570 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5601 %
Double Excitation Contribution : 17.4399 %
||T1||/||T2|| : 2.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.638967 |
| 7 2 | 2 1 | 4 | | 0.638935 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.093010 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.093015 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.150593 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.173959 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.173949 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.150602 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.083783 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.083786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.181725
Printed all double excitations greater than 0.083522
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2426933985 6.6040233115
2 0.2858428107 7.7781785463
3 1.1059162528 30.0935120599
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.959350244716688
@@ 8 2 -108.916200832479959
@@ 8 3 -108.096127390369801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2991 %
Double Excitation Contribution (+/-): 0.1841 % / 0.5168 %
||T1||/||T2|| : 11.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700894 |
| 7 2 | 1 1 | 3 | | 0.700894 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.019968 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022980 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.017931 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022980 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.019968 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.017931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0539 %
Double Excitation Contribution (+/-): 0.2161 % / 0.7300 %
||T1||/||T2|| : 10.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.701036 |
| 7 2 | 1 1 | 3 | | 0.701036 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.026049 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.026049 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.026837 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.026837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9175 %
Double Excitation Contribution (+/-): 1.1034 % / 3.9791 %
||T1||/||T2|| : 4.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.684115 |
| 7 2 | 2 1 | 4 | | 0.684115 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.049309 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.049309 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.071247 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.083629 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.047603 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.083629 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.071247 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | 0.047470 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | 0.047470 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.047603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045089
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2020436432041350
Iter. 1: Coupled cluster CCSD energy : -108.6432802015727646
Iter. 2: Coupled cluster CCSD energy : -108.9099254241566541
Iter. 3: Coupled cluster CCSD energy : -108.9167342819707187
Iter. 4: Coupled cluster CCSD energy : -108.9320816661116567
Iter. 5: Coupled cluster CCSD energy : -108.9468446369865404
Iter. 6: Coupled cluster CCSD energy : -108.9522608558467880
Iter. 7: Coupled cluster CCSD energy : -108.9535433665283648
Iter. 8: Coupled cluster CCSD energy : -108.9541284513905595
Iter. 9: Coupled cluster CCSD energy : -108.9542755100018638
Iter. 10: Coupled cluster CCSD energy : -108.9541832509256523
Iter. 11: Coupled cluster CCSD energy : -108.9542081264296769
Iter. 12: Coupled cluster CCSD energy : -108.9542009081098684
Iter. 13: Coupled cluster CCSD energy : -108.9541979852873794
Iter. 14: Coupled cluster CCSD energy : -108.9541972639908209
Iter. 15: Coupled cluster CCSD energy : -108.9541965788886841
Iter. 16: Coupled cluster CCSD energy : -108.9541962420494912
Iter. 17: Coupled cluster CCSD energy : -108.9541957247513153
Iter. 18: Coupled cluster CCSD energy : -108.9541960431833303
Iter. 19: Coupled cluster CCSD energy : -108.9541957378374519
Iter. 20: Coupled cluster CCSD energy : -108.9541956860248177
Iter. 21: Coupled cluster CCSD energy : -108.9541956678579027
Iter. 22: Coupled cluster CCSD energy : -108.9541956652757335
CCSD energy converged to within 0.10D-07 is -108.954195665276
Final 2-norm of the CC vector function: 1.32264272D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4520991108
Total RSTAR energy: -109.2020436432
Total CCSD energy: -108.9541956653
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1780148580 4.8440306974
2 0.2525915666 6.8733661661
3 0.3140628512 8.5460849105
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.776180807229323
@@ 1 2 -108.701604098708117
@@ 1 3 -108.640132814058859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5536 %
Double Excitation Contribution : 99.4464 %
||T1||/||T2|| : 0.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.050389 |
| 3 3 | 1 1 | 13 | | 0.050388 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.408805 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.232321 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.408806 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.693153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.014880
Printed all double excitations greater than 0.199446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.286054 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.572090 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.286051 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.286047 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.572086 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.286051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9045 %
Double Excitation Contribution : 98.0955 %
||T1||/||T2|| : 0.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.096447 |
| 3 3 | 1 1 | 13 | | -0.096447 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.252685 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.252685 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.614920 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.614920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.027601
Printed all double excitations greater than 0.198086
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1791264200 4.8742778360
2 0.3130326211 8.5180509235
3 0.3696942256 10.0598916130
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.775069245304152
@@ 1 2 -108.641163044155817
@@ 1 3 -108.584501439674824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0727 %
Double Excitation Contribution (+/-): 0.0427 % / 99.8846 %
||T1||/||T2|| : 0.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.018550 |
| 3 3 | 1 1 | 13 | | 0.018550 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.005392
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4316 %
Double Excitation Contribution (+/-): 0.0968 % / 97.4716 %
||T1||/||T2|| : 0.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.150122 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.688869 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.688869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.031187
Printed all double excitations greater than 0.197553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4105 %
Double Excitation Contribution (+/-): 16.5824 % / 82.0071 %
||T1||/||T2|| : 0.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.083055 |
| 3 3 | 1 1 | 13 | | -0.083055 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280760 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.239019 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280760 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.239019 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.832867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.023753
Printed all double excitations greater than 0.198584
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970818568 8.0840085470
2 0.3324240861 9.0457195274
3 0.3863304553 10.5125864517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.657113808483558
@@ 2 2 -108.621771579180844
@@ 2 3 -108.567865209958370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2289 %
Double Excitation Contribution : 91.7711 %
||T1||/||T2|| : 0.2994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.074756 |
| 6 5 | 1 1 | 11 | | -0.274650 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.727253 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.212046 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.530698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.057372
Printed all double excitations greater than 0.191594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0026 %
Double Excitation Contribution : 99.9974 %
||T1||/||T2|| : 0.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.003635 |
| 4 3 | 1 1 | 10 | | -0.003635 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.466699 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.466700 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.466699 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.466700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7172 %
Double Excitation Contribution : 98.2828 %
||T1||/||T2|| : 0.1322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.028595 |
| 6 5 | 1 1 | 11 | | -0.126055 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.396986 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.819696 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.258743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.026209
Printed all double excitations greater than 0.198275
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2389939766 6.5033569202
2 0.3169079235 8.6235032658
3 0.3249681869 8.8428341905
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.715201688710408
@@ 2 2 -108.637287741765078
@@ 2 3 -108.629227478348852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8613 %
Double Excitation Contribution (+/-): 2.4183 % / 96.7204 %
||T1||/||T2|| : 0.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.088064 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.243459 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638292 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.638867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.018561
Printed all double excitations greater than 0.199137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0539 %
Double Excitation Contribution (+/-): 26.7899 % / 51.1562 %
||T1||/||T2|| : 0.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.462515 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.272117 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.511212 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.519479 |
| 8 7 1 1 | 1 2 2 2 | 2 5 | (-) 734 | -0.207287 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.297655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.093923
Printed all double excitations greater than 0.176574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0725 %
Double Excitation Contribution (+/-): 0.0847 % / 99.8427 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.019044 |
| 4 3 | 1 1 | 10 | | -0.019044 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.483033 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.483028 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.483029 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.483042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.005386
Printed all double excitations greater than 0.199927
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970818563 8.0840085337
2 0.3324240863 9.0457195316
3 0.3863304554 10.5125864547
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.657113808973079
@@ 3 2 -108.621771579024937
@@ 3 3 -108.567865209845635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2289 %
Double Excitation Contribution : 91.7711 %
||T1||/||T2|| : 0.2994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.074756 |
| 7 5 | 1 1 | 11 | | -0.274650 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.212046 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.727253 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.530698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.057372
Printed all double excitations greater than 0.191594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0026 %
Double Excitation Contribution : 99.9974 %
||T1||/||T2|| : 0.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.003635 |
| 4 2 | 1 1 | 5 | | -0.003635 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.466699 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.466699 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.466699 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.466700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7172 %
Double Excitation Contribution : 98.2828 %
||T1||/||T2|| : 0.1322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.028595 |
| 7 5 | 1 1 | 11 | | -0.126055 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.396986 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.258743 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.819696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.026209
Printed all double excitations greater than 0.198275
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2389941156 6.5033607038
2 0.3169079604 8.6235042696
3 0.3249681705 8.8428337441
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.715201549663931
@@ 3 2 -108.637287704876115
@@ 3 3 -108.629227494754559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8613 %
Double Excitation Contribution (+/-): 2.4183 % / 96.7204 %
||T1||/||T2|| : 0.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.088063 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.243458 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.638294 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.638866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.018561
Printed all double excitations greater than 0.199137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0540 %
Double Excitation Contribution (+/-): 26.7910 % / 51.1550 %
||T1||/||T2|| : 0.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.462515 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.519461 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.272137 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.511225 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.297623 |
| 8 5 1 2 | 1 4 1 1 | 1 10 | (-) 778 | -0.207322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.093923
Printed all double excitations greater than 0.176574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0725 %
Double Excitation Contribution (+/-): 0.0848 % / 99.8427 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.019046 |
| 4 2 | 1 1 | 5 | | 0.019046 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.483034 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.483033 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.483032 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.483034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.005387
Printed all double excitations greater than 0.199927
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2525918611 6.8733741816
2 0.3140618079 8.5460565198
3 0.3286473895 8.9429503847
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.701603804142636
@@ 4 2 -108.640133857398610
@@ 4 3 -108.625548275796604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496451 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496469 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496453 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0438 %
Double Excitation Contribution : 98.9562 %
||T1||/||T2|| : 0.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.071400 |
| 3 2 | 1 1 | 3 | | 0.071400 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.241949 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.459660 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.450730 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.450731 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.459662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.020433
Printed all double excitations greater than 0.198953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0178 %
Double Excitation Contribution : 99.9822 %
||T1||/||T2|| : 0.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.009230 |
| 3 2 | 1 1 | 3 | | -0.009230 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.486561 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.505058 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.505059 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.486561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.002666
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1791264549 4.8742787865
2 0.2417325115 6.5778762463
3 0.3476121726 9.4590083841
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.775069210372223
@@ 4 2 -108.712463153781627
@@ 4 3 -108.606583492697368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0727 %
Double Excitation Contribution (+/-): 0.0427 % / 99.8846 %
||T1||/||T2|| : 0.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.018551 |
| 3 2 | 1 1 | 3 | | 0.018550 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488502 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.487408 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487408 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.005392
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2256 %
Double Excitation Contribution (+/-): 0.0979 % / 99.6765 %
||T1||/||T2|| : 0.0476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.033534 |
| 3 2 | 1 1 | 3 | | -0.033534 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.488982 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487704 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487707 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.009499
Printed all double excitations greater than 0.199774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0451 %
Double Excitation Contribution (+/-): 11.5277 % / 86.4272 %
||T1||/||T2|| : 0.1445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.099700 |
| 3 2 | 1 1 | 3 | | 0.099695 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.290411 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.401954 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.232397 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.214211 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.409518 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.409561 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.232460 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.214141 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.401941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.028602
Printed all double excitations greater than 0.197944
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2033583213 5.5336614126
2 0.2590426186 7.0489082205
3 0.5855509974 15.9336531640
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.750837343995997
@@ 5 2 -108.695153046713017
@@ 5 3 -108.368644667904448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7350 %
Double Excitation Contribution : 5.2650 %
||T1||/||T2|| : 4.2419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.684986 |
| 7 3 | 1 1 | 16 | | 0.684986 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.108197 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.108197 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.069058 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.069058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194664
Printed all double excitations greater than 0.045891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6603 %
Double Excitation Contribution : 5.3397 %
||T1||/||T2|| : 4.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.762494 |
| 6 2 | 1 1 | 13 | | -0.421592 |
| 7 3 | 1 1 | 16 | | -0.421592 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | 0.056538 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.092565 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.062610 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.062610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194587
Printed all double excitations greater than 0.046216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9842 %
Double Excitation Contribution : 22.0158 %
||T1||/||T2|| : 1.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.499945 |
| 5 1 | 1 2 | 7 | | 0.476952 |
| 6 2 | 1 1 | 13 | | 0.362957 |
| 7 3 | 1 1 | 16 | | 0.362957 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.213144 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.152731 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.152731 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.222546 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.222546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.176617
Printed all double excitations greater than 0.093842
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0154100826 -0.4193296796
2 0.0993962229 2.7047088108
3 0.2124886069 5.7821091213
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.969605747920752
@@ 5 2 -108.854799442358342
@@ 5 3 -108.741707058424282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5490 %
Double Excitation Contribution (+/-): 0.1188 % / 0.3322 %
||T1||/||T2|| : 14.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.687657 |
| 7 3 | 1 1 | 16 | | 0.687657 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002915 |
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.002958 |
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004011 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006505 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002815 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002815 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004011 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006505 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005608 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005608 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003212 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010508 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003834 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010508 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003834 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002707 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004723 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002723 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003427 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006193 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.003928 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003477 |
| 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003305 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005034 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004627 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003551 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003881 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003016 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004265 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003477 |
| 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003305 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006228 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004627 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005034 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006787 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002707 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004723 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002723 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003427 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006193 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.003928 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010464 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004265 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003730 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006787 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005932 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005932 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003551 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003881 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003016 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008013 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003935 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003786 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003786 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007371 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011283 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011283 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003313 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003085 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006583 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002847 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009205 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006398 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (+) 581 | 0.002721 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003603 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003958 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012059 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011181 |
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002958 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004867 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012059 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (+) 620 | -0.002721 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003059 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007781 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004334 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008013 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011283 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003935 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003786 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007371 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011283 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003313 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003786 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003085 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006583 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002847 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009205 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003603 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006398 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012059 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (+) 737 | -0.002721 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011181 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003958 |
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002958 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012059 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (+) 789 | -0.002721 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007781 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004867 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003059 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004334 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006228 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003730 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.002686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4167 %
Double Excitation Contribution (+/-): 0.0643 % / 0.5189 %
||T1||/||T2|| : 13.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.701343 |
| 7 3 | 1 1 | 16 | | -0.701343 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.025298 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.025298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1915 %
Double Excitation Contribution (+/-): 0.0958 % / 0.7127 %
||T1||/||T2|| : 11.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.966905 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027972 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017983
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1845739764 5.0225133881
2 0.2847887609 7.7494963915
3 0.5270712217 14.3423375210
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.769621688834746
@@ 6 2 -108.669406904376331
@@ 6 3 -108.427124443527561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2801 %
Double Excitation Contribution : 5.7199 %
||T1||/||T2|| : 4.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.964182 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073069 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120135 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.057633 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060950 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | 370 | 0.049861 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.047966 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8071 %
Double Excitation Contribution : 4.1929 %
||T1||/||T2|| : 4.7802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972266 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048741 |
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.047317 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.053019 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.062539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3287 %
Double Excitation Contribution : 48.6713 %
||T1||/||T2|| : 1.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.694445 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.520835 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.191499 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.150565 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.335920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.143288
Printed all double excitations greater than 0.139530
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1317047563 3.5838687259
2 0.2298037825 6.2532790183
3 0.5562372382 15.1359852012
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.822490908978693
@@ 6 2 -108.724391882782925
@@ 6 3 -108.397958427052643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0181 %
Double Excitation Contribution (+/-): 0.0952 % / 0.8868 %
||T1||/||T2|| : 10.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.977352 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022102 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025553 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030217 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.034778 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.021213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1080 %
Double Excitation Contribution (+/-): 0.0774 % / 0.8146 %
||T1||/||T2|| : 10.5410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978432 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024754 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021543 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5679 %
Double Excitation Contribution (+/-): 0.1067 % / 11.3254 %
||T1||/||T2|| : 2.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.927545 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.089021 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.074989 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.136784 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.102265 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.233273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188221
Printed all double excitations greater than 0.067623
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1845739764 5.0225133881
2 0.2847887609 7.7494963915
3 0.5270712217 14.3423375210
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.769621688834746
@@ 7 2 -108.669406904376331
@@ 7 3 -108.427124443527546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2801 %
Double Excitation Contribution : 5.7199 %
||T1||/||T2|| : 4.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.964182 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073069 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060950 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.057633 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120135 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | 477 | 0.049861 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.047966 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8071 %
Double Excitation Contribution : 4.1929 %
||T1||/||T2|| : 4.7802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972266 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048741 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.047317 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.053019 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.062539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3287 %
Double Excitation Contribution : 48.6713 %
||T1||/||T2|| : 1.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.694445 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.191499 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.520835 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.150565 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.335920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.143288
Printed all double excitations greater than 0.139530
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1317047563 3.5838687259
2 0.2298037825 6.2532790183
3 0.5562372382 15.1359852012
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.822490908978679
@@ 7 2 -108.724391882782925
@@ 7 3 -108.397958427052643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0181 %
Double Excitation Contribution (+/-): 0.0952 % / 0.8868 %
||T1||/||T2|| : 10.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.977352 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022102 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.034778 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030217 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025553 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.021213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1080 %
Double Excitation Contribution (+/-): 0.0774 % / 0.8146 %
||T1||/||T2|| : 10.5410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978432 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024754 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021543 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5679 %
Double Excitation Contribution (+/-): 0.1067 % / 11.3254 %
||T1||/||T2|| : 2.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.927545 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.089021 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.136784 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.074989 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.102265 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.233273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.188221
Printed all double excitations greater than 0.067623
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803807508 4.9084099129
2 0.2033578843 5.5336495228
3 0.8723196077 23.7370239997
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.773814914520997
@@ 8 2 -108.750837780937957
@@ 8 3 -108.081876057549039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5159 %
Double Excitation Contribution : 3.4841 %
||T1||/||T2|| : 5.2632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.691385 |
| 7 2 | 1 1 | 3 | | -0.691385 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.052607 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.046649 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.046649 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052607 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.039405 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.045363 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.045363 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.039405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.037332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7350 %
Double Excitation Contribution : 5.2650 %
||T1||/||T2|| : 4.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.684986 |
| 7 2 | 1 1 | 3 | | 0.684986 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.055714 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.058503 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.058503 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.055714 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.069058 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.069058 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.056309 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.056309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194664
Printed all double excitations greater than 0.045891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5452 %
Double Excitation Contribution : 99.4548 %
||T1||/||T2|| : 0.0740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.015437 |
| 7 2 | 2 1 | 4 | | 0.015439 |
| 8 1 | 1 2 | 2 | | 0.066673 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.641782 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.641812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9103
Printed all single excitations greater than 0.014768
Printed all double excitations greater than 0.199454
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0993956584 2.7046934508
2 0.1431623959 3.8956469602
3 0.7138898901 19.4259320838
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.854800006827389
@@ 8 2 -108.811033269339362
@@ 8 3 -108.240305775152038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4167 %
Double Excitation Contribution (+/-): 0.0643 % / 0.5189 %
||T1||/||T2|| : 13.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701343 |
| 7 2 | 1 1 | 3 | | 0.701343 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017391 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0066 %
Double Excitation Contribution (+/-): 0.0763 % / 0.9171 %
||T1||/||T2|| : 9.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700569 |
| 7 2 | 1 1 | 3 | | 0.700569 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.022619 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022619 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.033155 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.033155 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.021224 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5641 %
Double Excitation Contribution (+/-): 0.7435 % / 97.6924 %
||T1||/||T2|| : 0.1261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.030759 |
| 8 1 | 1 2 | 2 | | -0.117804 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.678730 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.678730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.025013
Printed all double excitations greater than 0.198430
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -108.9541956652757335
Iter. 1: Coupled cluster CC3 energy : -109.0419109022504358
Iter. 2: Coupled cluster CC3 energy : -109.0059228251566168
Iter. 3: Coupled cluster CC3 energy : -109.0086429743523837
Iter. 4: Coupled cluster CC3 energy : -109.0127344512098091
Iter. 5: Coupled cluster CC3 energy : -109.0150597571511923
Iter. 6: Coupled cluster CC3 energy : -109.0178387273309255
Iter. 7: Coupled cluster CC3 energy : -109.0188081251341146
Iter. 8: Coupled cluster CC3 energy : -109.0189161747526185
Iter. 9: Coupled cluster CC3 energy : -109.0189147247403980
Iter. 10: Coupled cluster CC3 energy : -109.0189224234148355
Iter. 11: Coupled cluster CC3 energy : -109.0189190582659222
Iter. 12: Coupled cluster CC3 energy : -109.0189220766425962
Iter. 13: Coupled cluster CC3 energy : -109.0189241341779081
Iter. 14: Coupled cluster CC3 energy : -109.0189260349251441
Iter. 15: Coupled cluster CC3 energy : -109.0189269857692409
Iter. 16: Coupled cluster CC3 energy : -109.0189274622936892
Iter. 17: Coupled cluster CC3 energy : -109.0189275232167034
Iter. 18: Coupled cluster CC3 energy : -109.0189274884051969
Iter. 19: Coupled cluster CC3 energy : -109.0189275164593852
Iter. 20: Coupled cluster CC3 energy : -109.0189275223553551
CC3 energy converged to within 0.10D-07 is -109.018927522355
Final 2-norm of the CC vector function: 2.30860876D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4520991108
Total RSTAR energy: -108.9541956653
Total CC3 energy: -109.0189275224
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.314063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399335365 3.8077852244
2 0.2273306861 6.1859826420
3 0.2746868703 7.4746099643
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.878993985899584
@@ 1 2 -108.791596836263025
@@ 1 3 -108.744240652086290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4230 %
Double Excitation Contribution : 99.5770 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.043529 |
| 3 3 | 1 1 | 13 | | 0.043529 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406571 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249490 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406571 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.253454 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.253454 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.648744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.013008
Printed all double excitations greater than 0.199577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285796 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571590 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285796 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285794 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571592 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8305 %
Double Excitation Contribution : 99.1695 %
||T1||/||T2|| : 0.0915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.063330 |
| 3 3 | 1 1 | 13 | | -0.063330 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.230264 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.230264 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.563606 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.563606 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.207091 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.207091 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.247947 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.247947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.018226
Printed all double excitations greater than 0.199168
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= 0.274687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141142 3.840673
2 0.228393 6.214902
3 0.276111 7.513368
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= 0.276111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141098 3.839468
2 0.228355 6.213862
3 0.276063 7.512068
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.742864100410443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4266 %
Double Excitation Contribution : 99.5734 %
||T1||/||T2|| : 0.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.043813 |
| 3 3 | 1 1 | 13 | | 0.043813 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406693 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249458 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406693 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.253079 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.253079 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.648925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.013063
Printed all double excitations greater than 0.199573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285802 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571600 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285802 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285799 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571599 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8542 %
Double Excitation Contribution : 99.1458 %
||T1||/||T2|| : 0.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.064249 |
| 3 3 | 1 1 | 13 | | -0.064249 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.231069 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.231069 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.565760 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.565760 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.205994 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.205994 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.242932 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.242932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.018485
Printed all double excitations greater than 0.199144
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= 0.228355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142511 3.877922
2 0.229604 6.247853
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= 0.229604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142474 3.876903
2 0.229572 6.246971
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.789355550584048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4308 %
Double Excitation Contribution : 99.5692 %
||T1||/||T2|| : 0.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.044134 |
| 3 3 | 1 1 | 13 | | 0.044134 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406871 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249416 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406871 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.252586 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.252586 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.649142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.013126
Printed all double excitations greater than 0.199569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285810 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571611 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285810 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285805 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571607 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144912 3.943258
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144844 3.941393
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.874084005834689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4383 %
Double Excitation Contribution : 99.5617 %
||T1||/||T2|| : 0.0663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.044686 |
| 3 3 | 1 1 | 13 | | 0.044686 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407216 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.249319 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407216 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.251704 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.251704 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.649505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.013241
Printed all double excitations greater than 0.199561
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.369694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1422802110 3.8716414882
2 0.2468224064 6.7163793310
3 0.3233511484 8.7988323349
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.876647311309299
@@ 1 2 -108.772105115997675
@@ 1 3 -108.695576373915003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0869 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8690 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020513 |
| 3 3 | 1 1 | 13 | | 0.020513 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.005897
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4280 %
Double Excitation Contribution (+/-): 0.1549 % / 97.4172 %
||T1||/||T2|| : 0.1577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.149800 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689598 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.031164
Printed all double excitations greater than 0.197557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5832 %
Double Excitation Contribution (+/-): 16.7154 % / 82.7014 %
||T1||/||T2|| : 0.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.053020 |
| 3 3 | 1 1 | 13 | | -0.053020 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.283261 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.237837 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.283261 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.237837 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.834213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.015273
Printed all double excitations greater than 0.199416
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= 0.323351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143715 3.910692
2 0.248563 6.763738
3 0.325234 8.850072
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= 0.325234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143658 3.909120
2 0.248495 6.761897
3 0.325158 8.848011
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.693769089905359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0868 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8693 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020490 |
| 3 3 | 1 1 | 13 | | 0.020490 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.005891
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4124 %
Double Excitation Contribution (+/-): 0.1517 % / 97.4359 %
||T1||/||T2|| : 0.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.149283 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689658 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.031064
Printed all double excitations greater than 0.197573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6037 %
Double Excitation Contribution (+/-): 16.6898 % / 82.7065 %
||T1||/||T2|| : 0.0779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.053970 |
| 3 3 | 1 1 | 13 | | -0.053970 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.283013 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.237794 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.283013 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.237794 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.834346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.015540
Printed all double excitations greater than 0.199395
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= 0.248495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145927 3.970872
2 0.251230 6.836325
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= 0.251230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145848 3.968717
2 0.251135 6.833742
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.767792112726923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0864 %
Double Excitation Contribution (+/-): 0.0438 % / 99.8698 %
||T1||/||T2|| : 0.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020441 |
| 3 3 | 1 1 | 13 | | 0.020441 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.005878
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3866 %
Double Excitation Contribution (+/-): 0.1454 % / 97.4681 %
||T1||/||T2|| : 0.1564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.148411 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.689766 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.689766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.030897
Printed all double excitations greater than 0.197599
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148766 4.048122
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148687 4.045989
Converged root to diff. 0.000078 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.870240158139950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0860 %
Double Excitation Contribution (+/-): 0.0436 % / 99.8704 %
||T1||/||T2|| : 0.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020388 |
| 3 3 | 1 1 | 13 | | 0.020388 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.969874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.005864
Printed all double excitations greater than 0.199914
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.386330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424478470 6.5973415169
2 0.2867572797 7.8030625139
3 0.3344219170 9.1000832729
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.776479675305950
@@ 2 2 -108.732170242619503
@@ 2 3 -108.684505605312992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8525 %
Double Excitation Contribution : 95.1475 %
||T1||/||T2|| : 0.2258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.063020 |
| 6 5 | 1 1 | 11 | | -0.208912 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.743041 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.255777 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.536301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.044057
Printed all double excitations greater than 0.195087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0042 %
Double Excitation Contribution : 99.9958 %
||T1||/||T2|| : 0.0065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.004580 |
| 4 3 | 1 1 | 10 | | -0.004580 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.485288 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.485288 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.485288 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.485288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2779 %
Double Excitation Contribution : 99.7221 %
||T1||/||T2|| : 0.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.021480 |
| 6 5 | 1 1 | 11 | | -0.046385 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.428868 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822163 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.220987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.010543
Printed all double excitations greater than 0.199722
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= 0.334422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244656 6.657421
2 0.288849 7.859993
3 0.336645 9.160564
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= 0.336645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244564 6.654913
2 0.288762 7.857613
3 0.336552 9.158044
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.682375603362715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9683 %
Double Excitation Contribution : 95.0317 %
||T1||/||T2|| : 0.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.063546 |
| 6 5 | 1 1 | 11 | | -0.211493 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742786 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254898 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.044579
Printed all double excitations greater than 0.194968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0041 %
Double Excitation Contribution : 99.9959 %
||T1||/||T2|| : 0.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.004539 |
| 4 3 | 1 1 | 10 | | -0.004539 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484911 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484911 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484911 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2881 %
Double Excitation Contribution : 99.7119 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.021487 |
| 6 5 | 1 1 | 11 | | -0.047452 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.427305 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822400 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.222132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.010735
Printed all double excitations greater than 0.199712
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= 0.288762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246505 6.707733
2 0.290605 7.907762
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= 0.290605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246432 6.705768
2 0.290535 7.905865
Converged root to diff. 0.000070 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.728392338956112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0691 %
Double Excitation Contribution : 94.9309 %
||T1||/||T2|| : 0.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.064003 |
| 6 5 | 1 1 | 11 | | -0.213712 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742535 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.254180 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.045029
Printed all double excitations greater than 0.194865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0041 %
Double Excitation Contribution : 99.9959 %
||T1||/||T2|| : 0.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.004520 |
| 4 3 | 1 1 | 10 | | -0.004520 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484585 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484585 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484585 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248147 6.752423
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248083 6.750669
Converged root to diff. 0.000064 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.770844979151718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1556 %
Double Excitation Contribution : 94.8444 %
||T1||/||T2|| : 0.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.064407 |
| 6 5 | 1 1 | 11 | | -0.215594 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.742360 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.253538 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.535207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.045412
Printed all double excitations greater than 0.194776
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.324968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1789037595 4.8682189352
2 0.2638565584 7.1799021862
3 0.2836080607 7.7173679046
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.840023762896607
@@ 2 2 -108.755070963982931
@@ 2 3 -108.735319461662229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1035 %
Double Excitation Contribution (+/-): 1.3464 % / 97.5502 %
||T1||/||T2|| : 0.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.078491 |
| 6 5 | 1 1 | 11 | | 0.066181 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278415 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652909 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.021009
Printed all double excitations greater than 0.198893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3690 %
Double Excitation Contribution (+/-): 31.6405 % / 56.9904 %
||T1||/||T2|| : 0.3582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.331151 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.262781 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.555320 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.598525 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.327711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.067436
Printed all double excitations greater than 0.188288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0613 %
Double Excitation Contribution (+/-): 0.0879 % / 99.8508 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.017502 |
| 4 3 | 1 1 | 10 | | -0.017516 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491305 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491300 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491430 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004952
Printed all double excitations greater than 0.199939
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= 0.283608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180631 4.915209
2 0.265866 7.234584
3 0.285338 7.764446
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= 0.285338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180559 4.913258
2 0.265784 7.232348
3 0.285267 7.762517
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.733660257778709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0666 %
Double Excitation Contribution (+/-): 1.3571 % / 97.5762 %
||T1||/||T2|| : 0.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.078873 |
| 6 5 | 1 1 | 11 | | 0.062869 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278198 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652854 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.020656
Printed all double excitations greater than 0.198930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5966 %
Double Excitation Contribution (+/-): 31.5045 % / 56.8990 %
||T1||/||T2|| : 0.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.334459 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.263464 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.554173 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.597116 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.326466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.068107
Printed all double excitations greater than 0.188046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution (+/-): 0.0877 % / 99.8509 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.017509 |
| 4 3 | 1 1 | 10 | | -0.017527 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491189 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491143 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491361 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.004955
Printed all double excitations greater than 0.199939
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= 0.265784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181353 4.934866
2 0.266706 7.257448
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= 0.266706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181315 4.933837
2 0.266669 7.256430
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.752258613837128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0521 %
Double Excitation Contribution (+/-): 1.3627 % / 97.5852 %
||T1||/||T2|| : 0.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.079050 |
| 6 5 | 1 1 | 11 | | 0.061478 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.278124 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652856 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.641004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.020514
Printed all double excitations greater than 0.198945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7064 %
Double Excitation Contribution (+/-): 31.4396 % / 56.8539 %
||T1||/||T2|| : 0.3641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.336041 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.263743 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.553623 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.596469 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.325849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.068429
Printed all double excitations greater than 0.187929
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184617 5.023677
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184493 5.020307
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184498 5.020435
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.834429937631697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9933 %
Double Excitation Contribution (+/-): 1.3840 % / 97.6227 %
||T1||/||T2|| : 0.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.079776 |
| 6 5 | 1 1 | 11 | | 0.055472 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.277689 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.652858 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.640520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.019933
Printed all double excitations greater than 0.199004
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.386330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424478470 6.5973415169
2 0.2867572797 7.8030625138
3 0.3344219170 9.1000832727
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.776479675308934
@@ 3 2 -108.732170242623752
@@ 3 3 -108.684505605319146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8525 %
Double Excitation Contribution : 95.1475 %
||T1||/||T2|| : 0.2258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.063020 |
| 7 5 | 1 1 | 11 | | -0.208912 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.255777 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.743041 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.536301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.044057
Printed all double excitations greater than 0.195087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0042 %
Double Excitation Contribution : 99.9958 %
||T1||/||T2|| : 0.0065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.004580 |
| 4 2 | 1 1 | 5 | | -0.004580 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485288 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.485288 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.485288 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.485288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2779 %
Double Excitation Contribution : 99.7221 %
||T1||/||T2|| : 0.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.021480 |
| 7 5 | 1 1 | 11 | | -0.046385 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.428868 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.220987 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.010543
Printed all double excitations greater than 0.199722
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= 0.334422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244656 6.657421
2 0.288849 7.859993
3 0.336645 9.160564
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= 0.336645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244564 6.654913
2 0.288762 7.857613
3 0.336552 9.158044
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.682375603362615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9683 %
Double Excitation Contribution : 95.0317 %
||T1||/||T2|| : 0.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.063546 |
| 7 5 | 1 1 | 11 | | -0.211493 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254898 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742786 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.044579
Printed all double excitations greater than 0.194968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0041 %
Double Excitation Contribution : 99.9959 %
||T1||/||T2|| : 0.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.004539 |
| 4 2 | 1 1 | 5 | | -0.004539 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484911 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484911 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484911 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2881 %
Double Excitation Contribution : 99.7119 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.021487 |
| 7 5 | 1 1 | 11 | | -0.047452 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.427305 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222132 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.010735
Printed all double excitations greater than 0.199712
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= 0.288762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246505 6.707733
2 0.290605 7.907762
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= 0.290605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246432 6.705768
2 0.290535 7.905865
Converged root to diff. 0.000070 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.728392338956098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0691 %
Double Excitation Contribution : 94.9309 %
||T1||/||T2|| : 0.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.064003 |
| 7 5 | 1 1 | 11 | | -0.213712 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.254180 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742535 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.045029
Printed all double excitations greater than 0.194865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0041 %
Double Excitation Contribution : 99.9959 %
||T1||/||T2|| : 0.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.004520 |
| 4 2 | 1 1 | 5 | | -0.004520 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484585 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484585 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484585 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248147 6.752423
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248083 6.750669
Converged root to diff. 0.000064 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.770844979151704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1556 %
Double Excitation Contribution : 94.8444 %
||T1||/||T2|| : 0.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.064407 |
| 7 5 | 1 1 | 11 | | -0.215594 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.253538 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.742360 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.535207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.045412
Printed all double excitations greater than 0.194776
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.324968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1789037602 4.8682189555
2 0.2638565613 7.1799022651
3 0.2836080620 7.7173679404
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.840023762150821
@@ 3 2 -108.755070961082211
@@ 3 3 -108.735319460345863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1035 %
Double Excitation Contribution (+/-): 1.3464 % / 97.5502 %
||T1||/||T2|| : 0.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.078491 |
| 7 5 | 1 1 | 11 | | -0.066181 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278415 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652909 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.021009
Printed all double excitations greater than 0.198893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3690 %
Double Excitation Contribution (+/-): 31.6405 % / 56.9905 %
||T1||/||T2|| : 0.3582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.331151 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.598525 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.262781 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.555320 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.327711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.067436
Printed all double excitations greater than 0.188288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0613 %
Double Excitation Contribution (+/-): 0.0879 % / 99.8508 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.017504 |
| 4 2 | 1 1 | 5 | | 0.017514 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491336 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.491339 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.491542 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.491424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004952
Printed all double excitations greater than 0.199939
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= 0.283608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180631 4.915209
2 0.265866 7.234584
3 0.285338 7.764446
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= 0.285338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180559 4.913258
2 0.265784 7.232348
3 0.285267 7.762517
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.733660257569838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0666 %
Double Excitation Contribution (+/-): 1.3571 % / 97.5762 %
||T1||/||T2|| : 0.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.078873 |
| 7 5 | 1 1 | 11 | | -0.062869 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278198 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652854 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.020656
Printed all double excitations greater than 0.198930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5966 %
Double Excitation Contribution (+/-): 31.5045 % / 56.8990 %
||T1||/||T2|| : 0.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.334459 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.597116 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.263464 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.554173 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.326466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.068107
Printed all double excitations greater than 0.188046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution (+/-): 0.0877 % / 99.8509 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.017512 |
| 4 2 | 1 1 | 5 | | 0.017524 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491199 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.491230 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.491496 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.491348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.004955
Printed all double excitations greater than 0.199939
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= 0.265784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181353 4.934866
2 0.266706 7.257448
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= 0.266706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181315 4.933837
2 0.266669 7.256430
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.752258613710296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0521 %
Double Excitation Contribution (+/-): 1.3627 % / 97.5852 %
||T1||/||T2|| : 0.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.079050 |
| 7 5 | 1 1 | 11 | | -0.061478 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.278124 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652856 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.641004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.020514
Printed all double excitations greater than 0.198945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7064 %
Double Excitation Contribution (+/-): 31.4396 % / 56.8539 %
||T1||/||T2|| : 0.3641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.336041 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.596469 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.263743 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.553623 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.325849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.068429
Printed all double excitations greater than 0.187929
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184617 5.023677
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184493 5.020307
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184498 5.020435
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.834429937632308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9933 %
Double Excitation Contribution (+/-): 1.3840 % / 97.6227 %
||T1||/||T2|| : 0.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.079776 |
| 7 5 | 1 1 | 11 | | -0.055472 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.277689 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.652858 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.640520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.019933
Printed all double excitations greater than 0.199004
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.328647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2269289863 6.1750518350
2 0.2741440048 7.4598378428
3 0.2917989083 7.9402522051
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.791998536038761
@@ 4 2 -108.744783517580728
@@ 4 3 -108.727128614082403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496139 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496139 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496139 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4420 %
Double Excitation Contribution : 99.5580 %
||T1||/||T2|| : 0.0666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.046197 |
| 3 2 | 1 1 | 3 | | 0.046197 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.304490 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.596239 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.229618 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.229619 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.596240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.013297
Printed all double excitations greater than 0.199557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2036 %
Double Excitation Contribution : 99.7964 %
||T1||/||T2|| : 0.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.031469 |
| 3 2 | 1 1 | 3 | | -0.031469 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.246406 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.642726 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.642727 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.246406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.009025
Printed all double excitations greater than 0.199796
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= 0.291799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227935 6.202417
2 0.275501 7.496774
3 0.292965 7.971987
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= 0.292965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227903 6.201558
2 0.275460 7.495653
3 0.292928 7.970980
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.725999384252447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496144 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496144 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496144 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4544 %
Double Excitation Contribution : 99.5456 %
||T1||/||T2|| : 0.0676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.046852 |
| 3 2 | 1 1 | 3 | | 0.046851 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.303137 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.594473 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.234438 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.234438 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.594473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.013481
Printed all double excitations greater than 0.199545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2008 %
Double Excitation Contribution : 99.7992 %
||T1||/||T2|| : 0.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.031254 |
| 3 2 | 1 1 | 3 | | -0.031254 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.251402 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.641217 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.641217 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.251401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.008963
Printed all double excitations greater than 0.199799
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= 0.275460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228372 6.214315
2 0.276083 7.512613
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= 0.276083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228355 6.213862
2 0.276062 7.512029
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.742865544131860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496147 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496147 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496147 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4601 %
Double Excitation Contribution : 99.5399 %
||T1||/||T2|| : 0.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.047155 |
| 3 2 | 1 1 | 3 | | 0.047155 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.302390 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.593622 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.236847 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.236847 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.593622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.013567
Printed all double excitations greater than 0.199539
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229603 6.247818
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229571 6.246941
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.789356658363843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496154 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496154 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496154 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.347612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1429701419 3.8904154607
2 0.1958490212 5.3293229641
3 0.3158381976 8.5943945441
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.875957380494071
@@ 4 2 -108.823078501116115
@@ 4 3 -108.703089324715990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0868 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8692 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.020492 |
| 3 2 | 1 1 | 3 | | 0.020492 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489242 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480441 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480441 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.005891
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2267 %
Double Excitation Contribution (+/-): 0.1631 % / 99.6101 %
||T1||/||T2|| : 0.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.033615 |
| 3 2 | 1 1 | 3 | | -0.033615 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505027 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.459730 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.459730 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.009523
Printed all double excitations greater than 0.199773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9138 %
Double Excitation Contribution (+/-): 12.0225 % / 87.0636 %
||T1||/||T2|| : 0.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.066275 |
| 3 2 | 1 1 | 3 | | 0.066275 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.364322 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.356113 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.239338 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.216654 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423081 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423077 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.239337 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.216651 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.356110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.019119
Printed all double excitations greater than 0.199084
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= 0.315838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143944 3.916902
2 0.197047 5.361934
3 0.317010 8.626283
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= 0.317010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143908 3.915930
2 0.197004 5.360756
3 0.316969 8.625170
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.701958335654609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0867 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8693 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.020485 |
| 3 2 | 1 1 | 3 | | 0.020485 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489233 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480471 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480471 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.005890
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2267 %
Double Excitation Contribution (+/-): 0.1611 % / 99.6122 %
||T1||/||T2|| : 0.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.033610 |
| 3 2 | 1 1 | 3 | | -0.033610 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.504703 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.460219 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.460219 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.504703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.009522
Printed all double excitations greater than 0.199773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9319 %
Double Excitation Contribution (+/-): 12.0103 % / 87.0579 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.066941 |
| 3 2 | 1 1 | 3 | | 0.066941 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.362487 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.357138 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.239190 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.216881 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.422921 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.422919 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.239188 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.216880 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.357135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.019307
Printed all double excitations greater than 0.199066
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= 0.197004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147377 4.010338
2 0.201243 5.476092
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= 0.201243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147259 4.007122
2 0.201101 5.472225
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= 0.201101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147263 4.007230
2 0.201105 5.472354
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.817822211308979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0862 %
Double Excitation Contribution (+/-): 0.0437 % / 99.8701 %
||T1||/||T2|| : 0.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.020413 |
| 3 2 | 1 1 | 3 | | 0.020413 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489093 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480731 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480731 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.005870
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2268 %
Double Excitation Contribution (+/-): 0.1540 % / 99.6192 %
||T1||/||T2|| : 0.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.033623 |
| 3 2 | 1 1 | 3 | | -0.033623 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.503526 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.461991 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.461991 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.503526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.009525
Printed all double excitations greater than 0.199773
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148728 4.047107
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148689 4.046035
Converged root to diff. 0.000039 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.870238467557783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0860 %
Double Excitation Contribution (+/-): 0.0437 % / 99.8703 %
||T1||/||T2|| : 0.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.020392 |
| 3 2 | 1 1 | 3 | | 0.020392 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489048 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.480821 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.480821 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.005865
Printed all double excitations greater than 0.199914
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.585551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.1089654261 -2.9651000764
2 0.0645260188 1.7558422898
3 0.3214157031 8.7461661868
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.127892948500403
@@ 5 2 -108.954401503531301
@@ 5 3 -108.697511819304367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -2.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6071 %
Double Excitation Contribution : 3.3929 %
||T1||/||T2|| : 5.3361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.688341 |
| 7 3 | 1 1 | 16 | | -0.688341 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.054190 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.056162 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.056162 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.054190 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.057437 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.057437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1586 %
Double Excitation Contribution : 2.8414 %
||T1||/||T2|| : 5.8476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.696655 |
| 7 3 | 1 1 | 16 | | 0.696655 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.038191 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.038191 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077229 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5992 %
Double Excitation Contribution : 6.4008 %
||T1||/||T2|| : 3.8240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952041 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.069106 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.119641 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.060619 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.060619 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.070650 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.070650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193493
Printed all double excitations greater than 0.050599
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= 0.321416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063531 1.728755
2 0.115369 3.139353
3 0.362254 9.857423
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= 0.362254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045685 1.243151
2 0.109490 2.979368
3 0.356405 9.698275
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= 0.356405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.048381 1.316507
2 0.110365 3.003179
3 0.357252 9.721316
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= 0.357252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047994 1.305979
2 0.110239 2.999767
3 0.357131 9.718017
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= 0.357131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.048046 1.307393
2 0.110257 3.000247
3 0.357146 9.718447
Converged root to diff. -0.000016 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.661781139520230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0144 %
Double Excitation Contribution : 2.9856 %
||T1||/||T2|| : 5.7004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.231579 |
| 6 2 | 1 1 | 13 | | -0.671657 |
| 7 3 | 1 1 | 16 | | -0.671657 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.034952 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.036428 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036428 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.034952 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063222 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9917 %
Double Excitation Contribution : 3.0083 %
||T1||/||T2|| : 5.6781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.695819 |
| 7 3 | 1 1 | 16 | | 0.695819 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039116 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039116 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077885 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7228 %
Double Excitation Contribution : 7.2772 %
||T1||/||T2|| : 3.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.928776 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.062657 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.132164 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.057464 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.062429 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.062429 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.057464 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.082614 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.082614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053952
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= 0.110257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128664 3.501126
2 0.139186 3.787455
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= 0.139186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121784 3.313915
2 0.136442 3.712774
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= 0.136442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122458 3.332251
2 0.136705 3.719927
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= 0.136705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122402 3.330716
2 0.136680 3.719255
Converged root to diff. 0.000025 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.882247423897113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9365 %
Double Excitation Contribution : 3.0635 %
||T1||/||T2|| : 5.6251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.372604 |
| 6 2 | 1 1 | 13 | | -0.639750 |
| 7 3 | 1 1 | 16 | | -0.639750 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.042323 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036709 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036709 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064080 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.035006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7961 %
Double Excitation Contribution : 3.2039 %
||T1||/||T2|| : 5.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.694922 |
| 7 3 | 1 1 | 16 | | 0.694922 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039553 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.036490 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.036490 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039553 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.077820 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.077820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035799
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125838 3.424221
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125023 3.402058
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125218 3.407345
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125177 3.406246
Converged root to diff. 0.000040 for root 1 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.893750280272442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9260 %
Double Excitation Contribution : 3.0740 %
||T1||/||T2|| : 5.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.378819 |
| 6 2 | 1 1 | 13 | | -0.637930 |
| 7 3 | 1 1 | 16 | | -0.637930 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.035292 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.042980 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036819 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036819 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064050 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035065
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.212489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0100337694 0.2730327535
2 0.0695436337 1.8923785364
3 0.1970067548 5.3608264979
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.008893752981606
@@ 5 2 -108.949383888638536
@@ 5 3 -108.821920767514683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4893 %
Double Excitation Contribution (+/-): 0.1183 % / 0.3924 %
||T1||/||T2|| : 13.9579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693178 |
| 7 3 | 1 1 | 16 | | 0.693178 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003664 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006628 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003664 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006628 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005964 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005964 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002969 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010072 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003737 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010072 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003737 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006598 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004771 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003566 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006541 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004492 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008582 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008012 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003751 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003838 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003099 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004324 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008012 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008582 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006598 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006810 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004771 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003566 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006541 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004492 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011461 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004324 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003911 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006810 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005725 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005725 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003751 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003838 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003099 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008243 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004288 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003805 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003805 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007839 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.012004 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.012004 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003830 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003250 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006618 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002877 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009251 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006732 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003751 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004146 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012826 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013878 |
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002928 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005043 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012826 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003192 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008129 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004580 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008243 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.012004 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004288 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003805 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007839 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.012004 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003830 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003805 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003250 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006618 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002877 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009251 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003751 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006732 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012826 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013878 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004146 |
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002928 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012826 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008129 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005043 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003192 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004580 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003911 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.002858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5384 %
Double Excitation Contribution (+/-): 0.0748 % / 0.3868 %
||T1||/||T2|| : 14.6851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.703483 |
| 7 3 | 1 1 | 16 | | -0.703483 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014710 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2546 %
Double Excitation Contribution (+/-): 0.0882 % / 0.6572 %
||T1||/||T2|| : 11.5396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.969138 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.017358 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024188 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017267
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= 0.197007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.009895 0.269253
2 0.070552 1.919807
3 0.197467 5.373349
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= 0.197467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.009899 0.269377
2 0.070523 1.919023
3 0.197453 5.372982
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.821474053595125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4897 %
Double Excitation Contribution (+/-): 0.1180 % / 0.3923 %
||T1||/||T2|| : 13.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693064 |
| 7 3 | 1 1 | 16 | | 0.693064 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002872 |
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003667 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006634 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003667 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006634 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005955 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005955 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002982 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010091 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003749 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010091 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003749 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006581 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004769 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003563 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006540 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004479 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008574 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008006 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003746 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003837 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003098 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004326 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008006 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008574 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006581 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006815 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004769 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003563 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006540 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004479 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011444 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004326 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003909 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006815 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005726 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005726 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003746 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003837 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003098 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008248 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004284 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003809 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003809 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007838 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.012000 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.012000 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003829 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003249 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006625 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.002872 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009227 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006732 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003744 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004140 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012822 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013883 |
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002932 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005042 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012822 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003190 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008126 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004579 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008248 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.012000 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004284 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003809 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007838 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.012000 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003829 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003809 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003249 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006625 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.002872 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009227 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003744 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006732 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012822 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013883 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004140 |
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002932 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012822 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008126 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005042 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003190 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004579 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003909 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.002857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5380 %
Double Excitation Contribution (+/-): 0.0745 % / 0.3875 %
||T1||/||T2|| : 14.6776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.703470 |
| 7 3 | 1 1 | 16 | | -0.703470 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014709 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2541 %
Double Excitation Contribution (+/-): 0.0881 % / 0.6577 %
||T1||/||T2|| : 11.5358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.969045 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.017356 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024224 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017273
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= 0.070523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.008901 0.242195
2 0.077805 2.117171
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= 0.077805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.008939 0.243238
2 0.077434 2.107075
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= 0.077434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.008936 0.243165
2 0.077452 2.107589
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.941475048118804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4924 %
Double Excitation Contribution (+/-): 0.1164 % / 0.3911 %
||T1||/||T2|| : 14.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692210 |
| 7 3 | 1 1 | 16 | | 0.692210 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002981 |
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003696 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006686 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002850 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002850 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003696 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006686 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005903 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005903 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003086 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010224 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003803 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010224 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003803 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006386 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004765 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003552 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006546 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004387 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008576 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008015 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003723 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003837 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003091 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004343 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008015 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008576 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006386 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006855 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004765 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003552 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006546 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004387 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011338 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004343 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003899 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006855 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005745 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005745 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003723 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003837 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003091 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008283 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004260 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003835 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003835 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007813 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011966 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011966 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003808 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003249 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006675 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009063 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006735 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003706 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004127 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012788 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013755 |
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002956 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005031 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012788 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003184 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008107 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004571 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008283 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011966 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004260 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003835 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007813 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011966 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003808 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003835 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003249 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006675 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009063 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003706 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006735 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012788 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013755 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004127 |
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002956 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012788 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008107 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005031 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003184 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004571 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003899 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.002850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5342 %
Double Excitation Contribution (+/-): 0.0726 % / 0.3931 %
||T1||/||T2|| : 14.6185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.703376 |
| 7 3 | 1 1 | 16 | | -0.703376 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014709 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013649
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.008936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.008502 0.231342
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.008502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.008499 0.231267
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.010428609917170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4941 %
Double Excitation Contribution (+/-): 0.1155 % / 0.3904 %
||T1||/||T2|| : 14.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.691813 |
| 7 3 | 1 1 | 16 | | 0.691813 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.003024 |
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003713 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006705 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002849 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002849 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003713 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006705 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005881 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005881 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.003127 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010287 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003825 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010287 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003825 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006276 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004763 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003546 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006542 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004349 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008571 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008015 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003715 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003838 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003089 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004348 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008015 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008571 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006276 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006870 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004763 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003546 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006542 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004349 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011280 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004348 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003893 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006870 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005754 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005754 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003715 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003838 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003089 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008296 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.004248 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003845 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003845 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007802 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011950 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011950 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003797 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003247 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006695 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008976 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006728 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003687 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004120 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012773 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013683 |
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | -0.002964 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.005026 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012773 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003178 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008097 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004566 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008296 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011950 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.004248 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003845 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007802 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011950 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003797 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003845 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003247 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006695 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008976 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003687 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006728 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012773 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013683 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004120 |
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | -0.002964 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012773 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008097 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.005026 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003178 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004566 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003893 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002845
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.527071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139439230 3.1005718680
2 0.2135077909 5.8098425292
3 0.4608059702 12.5391683015
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.904983599323998
@@ 6 2 -108.805419731484605
@@ 6 3 -108.558121552148918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9159 %
Double Excitation Contribution : 3.0841 %
||T1||/||T2|| : 5.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.981603 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.062483 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.062120 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045712 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.040289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8432 %
Double Excitation Contribution : 3.1568 %
||T1||/||T2|| : 5.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.980267 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058892 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.055015 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.050440 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.035910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9515 %
Double Excitation Contribution : 66.0485 %
||T1||/||T2|| : 0.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.570258 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.614332 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.252677 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.195186 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.378303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.116536
Printed all double excitations greater than 0.162540
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= 0.460806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122632 3.336977
2 0.221157 6.017993
3 0.464929 12.651367
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= 0.464929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122137 3.323518
2 0.220714 6.005923
3 0.464687 12.644780
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= 0.464687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122165 3.324274
2 0.220739 6.006602
3 0.464705 12.645268
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.554222458329122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7342 %
Double Excitation Contribution : 3.2658 %
||T1||/||T2|| : 5.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.980733 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064090 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.068387 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045355 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.042442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7986 %
Double Excitation Contribution : 3.2014 %
||T1||/||T2|| : 5.4988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.980035 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058582 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.055720 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.049993 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.036224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8267 %
Double Excitation Contribution : 65.1733 %
||T1||/||T2|| : 0.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.576981 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609851 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.248517 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.193524 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.378020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.118028
Printed all double excitations greater than 0.161460
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= 0.220739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144318 3.927093
2 0.241384 6.568383
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= 0.241384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142868 3.887637
2 0.239982 6.530235
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= 0.239982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142964 3.890254
2 0.240079 6.532881
Converged root to diff. -0.000097 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.778848553658335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2018 %
Double Excitation Contribution : 3.7982 %
||T1||/||T2|| : 5.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.978049 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068007 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.084068 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044021 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6719 %
Double Excitation Contribution : 3.3281 %
||T1||/||T2|| : 5.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979282 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057526 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.057092 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.048597 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.036831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036486
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149296 4.062539
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148914 4.052152
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148936 4.052754
Converged root to diff. -0.000022 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.869991557977158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0292 %
Double Excitation Contribution : 3.9708 %
||T1||/||T2|| : 4.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.977133 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069084 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.088572 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.041288 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043489 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039854
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.556237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0791835796 2.1546948089
2 0.1784048113 4.8546418664
3 0.4844542684 13.1826712288
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.939743942707310
@@ 6 2 -108.840522711012468
@@ 6 3 -108.534473253982938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2384 %
Double Excitation Contribution (+/-): 0.1511 % / 0.6106 %
||T1||/||T2|| : 11.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985406 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026679 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019183 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.021177 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021978 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.018901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2181 %
Double Excitation Contribution (+/-): 0.0883 % / 0.6936 %
||T1||/||T2|| : 11.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983785 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030868 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018115 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.029302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3902 %
Double Excitation Contribution (+/-): 7.9681 % / 78.6417 %
||T1||/||T2|| : 0.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.118030 |
| 6 1 | 1 1 | 1 | | 0.334648 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.667047 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | -0.195524 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.212800 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.503704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.073185
Printed all double excitations greater than 0.186129
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= 0.484454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086880 2.364138
2 0.185001 5.034146
3 0.490841 13.356471
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= 0.490841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086260 2.347262
2 0.184466 5.019576
3 0.490309 13.341983
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= 0.490309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086311 2.348650
2 0.184510 5.020768
3 0.490356 13.343273
Converged root to diff. -0.000047 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.528571263659472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.1463 % / 0.6274 %
||T1||/||T2|| : 11.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985139 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026178 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019621 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.018000 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.022884 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021922 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.018348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2143 %
Double Excitation Contribution (+/-): 0.0870 % / 0.6987 %
||T1||/||T2|| : 11.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030684 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018527 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.029150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1862 %
Double Excitation Contribution (+/-): 7.6102 % / 77.2036 %
||T1||/||T2|| : 0.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.118872 |
| 6 1 | 1 1 | 1 | | 0.362268 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.655123 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.207447 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.509239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.077939
Printed all double excitations greater than 0.184189
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= 0.184510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107458 2.924079
2 0.203755 5.544468
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= 0.203755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106488 2.897699
2 0.202844 5.519655
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= 0.202844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106535 2.898958
2 0.202886 5.520822
Converged root to diff. -0.000043 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.816041040964222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1826 %
Double Excitation Contribution (+/-): 0.1326 % / 0.6848 %
||T1||/||T2|| : 11.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.984272 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024547 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020929 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.027491 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2027 %
Double Excitation Contribution (+/-): 0.0836 % / 0.7138 %
||T1||/||T2|| : 11.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983442 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029919 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.019612 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.028503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017859
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111037 3.021461
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110843 3.016194
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110851 3.016422
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.908076061185511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1721 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6983 %
||T1||/||T2|| : 10.9450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.984045 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024156 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021056 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021549 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.028390 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018197
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.527071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139439230 3.1005718680
2 0.2135077909 5.8098425292
3 0.4608059702 12.5391683015
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.904983599323998
@@ 7 2 -108.805419731484605
@@ 7 3 -108.558121552148918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9159 %
Double Excitation Contribution : 3.0841 %
||T1||/||T2|| : 5.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.981603 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.062483 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.062120 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045712 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8432 %
Double Excitation Contribution : 3.1568 %
||T1||/||T2|| : 5.5388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.980267 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058892 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.055015 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.050440 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.035910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9515 %
Double Excitation Contribution : 66.0485 %
||T1||/||T2|| : 0.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.570258 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.252677 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.614332 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.195186 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.378303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.116536
Printed all double excitations greater than 0.162540
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= 0.460806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122632 3.336977
2 0.221157 6.017993
3 0.464929 12.651367
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= 0.464929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122137 3.323518
2 0.220714 6.005923
3 0.464687 12.644780
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= 0.464687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122165 3.324274
2 0.220739 6.006602
3 0.464705 12.645268
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.554222458329122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7342 %
Double Excitation Contribution : 3.2658 %
||T1||/||T2|| : 5.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.980733 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064090 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.068387 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045355 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.042442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7986 %
Double Excitation Contribution : 3.2014 %
||T1||/||T2|| : 5.4988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.980035 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.058582 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.055720 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.049993 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.036224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8267 %
Double Excitation Contribution : 65.1733 %
||T1||/||T2|| : 0.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.576981 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.248517 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609851 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.193524 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.378020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.118028
Printed all double excitations greater than 0.161460
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= 0.220739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144318 3.927093
2 0.241384 6.568383
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= 0.241384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142868 3.887637
2 0.239982 6.530235
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= 0.239982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142964 3.890254
2 0.240079 6.532881
Converged root to diff. -0.000097 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.778848553658335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2018 %
Double Excitation Contribution : 3.7982 %
||T1||/||T2|| : 5.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.978049 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068007 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.084068 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044021 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6719 %
Double Excitation Contribution : 3.3281 %
||T1||/||T2|| : 5.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979282 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057526 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.057092 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.048597 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.036831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036486
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149296 4.062539
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148914 4.052152
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148936 4.052754
Converged root to diff. -0.000022 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.869991557977144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0292 %
Double Excitation Contribution : 3.9708 %
||T1||/||T2|| : 4.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.977133 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069084 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.041288 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.088572 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043489 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195989
Printed all double excitations greater than 0.039854
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.556237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0791835796 2.1546948089
2 0.1784048113 4.8546418664
3 0.4844542684 13.1826712288
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.939743942707310
@@ 7 2 -108.840522711012468
@@ 7 3 -108.534473253982938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2384 %
Double Excitation Contribution (+/-): 0.1511 % / 0.6106 %
||T1||/||T2|| : 11.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985406 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026679 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019183 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.021177 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021978 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2181 %
Double Excitation Contribution (+/-): 0.0883 % / 0.6936 %
||T1||/||T2|| : 11.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983785 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030868 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018115 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.029302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3902 %
Double Excitation Contribution (+/-): 7.9681 % / 78.6417 %
||T1||/||T2|| : 0.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.118030 |
| 7 1 | 1 1 | 1 | | 0.334648 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.212800 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | -0.195524 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.667047 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.503704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.073185
Printed all double excitations greater than 0.186129
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= 0.484454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086880 2.364138
2 0.185001 5.034146
3 0.490841 13.356471
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= 0.490841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086260 2.347262
2 0.184466 5.019576
3 0.490309 13.341983
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= 0.490309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086311 2.348650
2 0.184510 5.020768
3 0.490356 13.343273
Converged root to diff. -0.000047 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.528571263659472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.1463 % / 0.6274 %
||T1||/||T2|| : 11.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985139 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026178 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.019621 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.022884 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.018000 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021922 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2143 %
Double Excitation Contribution (+/-): 0.0870 % / 0.6987 %
||T1||/||T2|| : 11.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.030684 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018527 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.029150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1862 %
Double Excitation Contribution (+/-): 7.6102 % / 77.2036 %
||T1||/||T2|| : 0.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.118872 |
| 7 1 | 1 1 | 1 | | 0.362268 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.207447 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.655123 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.509239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.077939
Printed all double excitations greater than 0.184189
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= 0.184510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107458 2.924079
2 0.203755 5.544468
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= 0.203755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106488 2.897699
2 0.202844 5.519655
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= 0.202844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106535 2.898958
2 0.202886 5.520822
Converged root to diff. -0.000043 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.816041040964222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1826 %
Double Excitation Contribution (+/-): 0.1326 % / 0.6848 %
||T1||/||T2|| : 11.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.984272 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024547 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.027491 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020929 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2027 %
Double Excitation Contribution (+/-): 0.0836 % / 0.7138 %
||T1||/||T2|| : 11.1543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983442 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029919 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.019612 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.028503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017859
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111037 3.021461
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110843 3.016194
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110851 3.016422
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.908076061185511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1721 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6983 %
||T1||/||T2|| : 10.9450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.984045 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024156 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021056 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.028390 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021549 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018197
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.872320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.1336686541 -3.6373091042
2 -0.0815686513 -2.2195959106
3 0.6900923478 18.7783680163
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.152596176480614
@@ 8 2 -109.100496173675438
@@ 8 3 -108.328835174557454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -3.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2375 %
Double Excitation Contribution : 2.7625 %
||T1||/||T2|| : 5.9328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.697134 |
| 7 2 | 1 1 | 3 | | -0.697134 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.037184 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.037184 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.041144 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.046712 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.046712 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.041144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : -2.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2912 %
Double Excitation Contribution : 3.7088 %
||T1||/||T2|| : 5.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693819 |
| 7 2 | 1 1 | 3 | | 0.693819 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038919 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.038919 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071795 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071795 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.044360 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.044360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3724 %
Double Excitation Contribution : 99.6276 %
||T1||/||T2|| : 0.0611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.018646 |
| 6 3 | 2 1 | 7 | | 0.013745 |
| 7 2 | 1 1 | 3 | | 0.018646 |
| 7 2 | 2 1 | 4 | | 0.013745 |
| 8 1 | 1 2 | 2 | | 0.050850 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690881 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.012205
Printed all double excitations greater than 0.199627
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.690092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.003684 -0.100247
2 0.030608 0.832894
3 0.728369 19.819940
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.728369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.022045 -0.599869
2 0.014479 0.394003
3 0.721949 19.645242
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.018750 -0.510213
2 0.017366 0.472553
3 0.723069 19.675719
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.723069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.019316 -0.525608
2 0.016868 0.459003
3 0.722875 19.670423
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.019219 -0.522982
2 0.016955 0.461357
3 0.722908 19.671334
Converged root to diff. -0.000033 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.296019272055219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2729 %
Double Excitation Contribution : 1.7271 %
||T1||/||T2|| : 7.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700634 |
| 7 2 | 1 1 | 3 | | -0.700634 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.026970 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.026970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1016 %
Double Excitation Contribution : 2.8984 %
||T1||/||T2|| : 5.7881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696600 |
| 7 2 | 1 1 | 3 | | 0.696600 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075834 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4034 %
Double Excitation Contribution : 99.5966 %
||T1||/||T2|| : 0.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.020719 |
| 7 2 | 1 1 | 3 | | 0.020719 |
| 8 1 | 1 2 | 2 | | 0.053255 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688479 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.012702
Printed all double excitations greater than 0.199596
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= 0.016955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125244 3.408055
2 0.147191 4.005259
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= 0.147191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112806 3.069615
2 0.135658 3.691443
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= 0.135658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114024 3.102743
2 0.136785 3.722099
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= 0.136785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113907 3.099554
2 0.136676 3.719136
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= 0.136676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113918 3.099855
2 0.136686 3.719414
Converged root to diff. -0.000010 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.882241551459074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2450 %
Double Excitation Contribution : 1.7550 %
||T1||/||T2|| : 7.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699876 |
| 7 2 | 1 1 | 3 | | -0.699876 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006494 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008671 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006494 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008671 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005419 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005419 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010913 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010913 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012278 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012278 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012040 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.022534 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.019542 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013970 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016614 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015755 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005703 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005535 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016614 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005535 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005703 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012040 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009687 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.019542 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.022534 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009687 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013970 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015755 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013147 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022637 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 207 | 0.006266 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006225 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022637 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005659 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005349 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006710 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006361 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006225 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.010065 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006203 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.008689 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005419 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006158 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008637 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006747 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006747 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024619 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024619 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006158 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005688 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008637 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008295 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013147 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006225 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006225 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006361 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022637 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022637 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005659 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005349 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006710 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | 401 | -0.006266 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.010065 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006203 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.008689 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006158 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008637 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006747 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006747 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024619 |
| 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005419 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006158 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008637 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024619 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005688 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008295 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006046 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.016097 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019931 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013970 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006739 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011643 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007158 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006976 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006181 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012040 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.005986 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.008978 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008936 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019071 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005508 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006864 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007031 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010396 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012040 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006046 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013970 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.008978 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.005986 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008936 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.016097 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006739 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011643 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006976 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006181 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006864 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010396 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019931 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005508 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019071 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007031 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.005299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7966 %
Double Excitation Contribution : 3.2034 %
||T1||/||T2|| : 5.4970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694922 |
| 7 2 | 1 1 | 3 | | 0.694922 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.077815 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.077815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196771
Printed all double excitations greater than 0.035796
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116251 3.163357
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116019 3.157034
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116042 3.157653
Converged root to diff. -0.000023 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.902885909855954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2314 %
Double Excitation Contribution : 1.7686 %
||T1||/||T2|| : 7.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699810 |
| 7 2 | 1 1 | 3 | | -0.699810 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006519 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008675 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006519 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008675 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005416 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005416 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.011072 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.011072 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012289 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012289 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012045 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.023076 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.020000 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005321 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013975 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016635 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015765 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005699 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005532 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016635 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005532 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005699 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012045 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009693 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.020000 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005321 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.023076 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009693 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013975 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015765 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013153 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022649 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 207 | 0.006307 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006237 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022649 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005648 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005337 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006712 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006364 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006237 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.010069 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006204 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.008764 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005421 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006159 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008633 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006772 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006772 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024631 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024631 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006159 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005704 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008633 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008299 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013153 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006237 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006237 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006364 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022649 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022649 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005648 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005337 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006712 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | 401 | -0.006307 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.010069 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006204 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.008764 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006159 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008633 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006772 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006772 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024631 |
| 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005421 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006159 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008633 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024631 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005704 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008299 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005898 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015881 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019951 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013975 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006741 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011647 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007164 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006983 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006181 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012045 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.006444 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.009520 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008940 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019081 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005510 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006862 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007029 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010403 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012045 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005898 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013975 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.009520 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.006444 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008940 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015881 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006741 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011647 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006983 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006181 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006862 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010403 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019951 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005510 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019081 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007029 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.005319
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.713890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0039999763 0.1088448925
2 0.0397655330 1.0820751981
3 0.6029080967 16.4059638627
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.014927546033803
@@ 8 2 -108.979161989307755
@@ 8 3 -108.416019425652763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5378 %
Double Excitation Contribution (+/-): 0.0937 % / 0.3685 %
||T1||/||T2|| : 14.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.704019 |
| 7 2 | 1 1 | 3 | | 0.704019 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003339 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004599 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003339 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004599 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003056 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003056 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.006427 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.006427 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006803 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006803 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004848 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004680 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008307 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002865 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004680 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002865 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005276 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007098 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004848 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005276 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008307 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006568 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011501 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003999 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007508 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002897 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003371 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003317 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003142 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002771 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004898 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003332 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.003407 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002767 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004648 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003140 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004054 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004434 |
| 6 1 1 3 | 1 5 2 1 | 4 10 | (-) 300 | 0.002734 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004905 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002927 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003164 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003758 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005516 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.011344 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011456 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012289 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002989 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003991 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004213 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006568 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003999 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007508 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003142 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011501 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002897 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003371 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003317 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002771 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004898 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003332 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.003407 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002927 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004648 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002989 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003991 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003164 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.011344 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011456 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003758 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012289 |
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002767 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003140 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004434 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004054 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005516 |
| 7 6 1 5 | 1 1 1 1 | 1 11 | (-) 507 | -0.002734 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004905 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004213 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.005102 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003229 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.009672 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009729 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007067 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003493 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004785 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006022 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003658 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003596 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003215 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005463 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006111 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009211 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.002938 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004596 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006047 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003672 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002773 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005374 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005463 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006111 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.005102 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003229 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007067 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007098 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.002938 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009211 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004596 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.009672 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003493 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004785 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006022 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003596 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003215 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005374 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009729 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003672 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002773 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006047 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.002719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1000 %
Double Excitation Contribution (+/-): 0.1083 % / 0.7917 %
||T1||/||T2|| : 10.4936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.703114 |
| 7 2 | 1 1 | 3 | | 0.703114 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.040457 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.040457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0343 %
Double Excitation Contribution (+/-): 0.5545 % / 98.4112 %
||T1||/||T2|| : 0.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.021899 |
| 8 1 | 1 2 | 2 | | -0.096476 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688911 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.020340
Printed all double excitations greater than 0.198963
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= 0.602908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027884 0.758773
2 0.062319 1.695778
3 0.611369 16.636195
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= 0.611369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026387 0.718039
2 0.060887 1.656807
3 0.610766 16.619792
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= 0.610766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026490 0.720833
2 0.060985 1.659492
3 0.610809 16.620957
Converged root to diff. -0.000043 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.408118563933016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5458 %
Double Excitation Contribution (+/-): 0.0871 % / 0.3672 %
||T1||/||T2|| : 14.8035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.703897 |
| 7 2 | 1 1 | 3 | | 0.703897 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003458 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004628 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003458 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004628 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003051 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003051 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007294 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007294 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006872 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006872 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.006890 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004759 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008364 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002857 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004759 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002857 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005314 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006514 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.006890 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005314 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008364 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006614 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011576 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004056 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002699 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007565 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002726 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002871 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003394 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003337 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003165 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002859 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004926 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003358 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.003754 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002775 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004636 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003155 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004060 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004424 |
| 6 1 1 3 | 1 5 2 1 | 4 10 | (-) 300 | 0.002725 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004936 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003048 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003295 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003816 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005551 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.010244 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011790 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012360 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003000 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003994 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004260 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006614 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004056 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002699 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007565 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003165 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011576 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002726 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002871 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003394 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003337 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002859 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004926 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003358 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.003754 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003048 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004636 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003000 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003994 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003295 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.010244 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011790 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003816 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012360 |
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002775 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003155 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004424 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004060 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005551 |
| 7 6 1 5 | 1 1 1 1 | 1 11 | (-) 507 | -0.002725 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004936 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004260 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.004668 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.008498 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009817 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007108 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003508 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004810 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006061 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003709 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003637 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003219 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005499 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006154 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007092 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004623 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006137 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003687 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002786 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005413 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005499 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006154 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.004668 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007108 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006514 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007092 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004623 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.008498 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003508 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004810 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006061 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003637 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003219 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005413 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009817 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003687 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002786 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006137 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.002696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1036 %
Double Excitation Contribution (+/-): 0.1010 % / 0.7954 %
||T1||/||T2|| : 10.5146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.702996 |
| 7 2 | 1 1 | 3 | | 0.702996 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.040353 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.040353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0568 %
Double Excitation Contribution (+/-): 0.5594 % / 98.3838 %
||T1||/||T2|| : 0.1033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.022444 |
| 8 1 | 1 2 | 2 | | -0.097533 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688623 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.020560
Printed all double excitations greater than 0.198940
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= 0.060985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078288 2.130331
2 0.112145 3.051619
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= 0.112145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.075592 2.056969
2 0.109385 2.976529
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= 0.109385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.075741 2.061005
2 0.109536 2.980613
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= 0.109536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.075732 2.060786
2 0.109527 2.980391
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.909400154087692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5352 %
Double Excitation Contribution (+/-): 0.0731 % / 0.3917 %
||T1||/||T2|| : 14.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.703403 |
| 7 2 | 1 1 | 3 | | 0.703403 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003840 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004664 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003840 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004664 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003053 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003053 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009435 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002863 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009435 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002863 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007046 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007046 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004204 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011185 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004911 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008400 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002828 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004911 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002828 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005446 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005007 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011185 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004204 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005446 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008400 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006700 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011690 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004163 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002983 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007671 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002803 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002781 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003438 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003367 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003210 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002765 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003053 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004975 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003407 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004578 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002785 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004600 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003183 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004067 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004386 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004995 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003335 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003590 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003941 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005619 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.007347 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012371 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012456 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003020 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003994 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004361 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006700 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004163 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002765 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002983 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007671 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003210 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011690 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002803 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002781 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003438 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003367 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003053 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004975 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003407 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004578 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003335 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004600 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003020 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003994 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003590 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.007347 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012371 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003941 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012456 |
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002785 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003183 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004386 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004067 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005619 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004995 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004361 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003480 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005499 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009866 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007173 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003527 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004816 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006095 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003778 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003738 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003215 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005573 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006229 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004197 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004678 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006249 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003710 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002811 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003616 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005497 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005573 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006229 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003480 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007173 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005007 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004197 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004678 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005499 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003527 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004816 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006095 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003738 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003215 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005497 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009866 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003710 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002811 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006249 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003616 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.002727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1004 %
Double Excitation Contribution (+/-): 0.0862 % / 0.8134 %
||T1||/||T2|| : 10.4958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.702574 |
| 7 2 | 1 1 | 3 | | 0.702574 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039170 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018969
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.075732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077536 2.109865
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.077536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077445 2.107372
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.941483010416860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5341 %
Double Excitation Contribution (+/-): 0.0727 % / 0.3932 %
||T1||/||T2|| : 14.6164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.703376 |
| 7 2 | 1 1 | 3 | | 0.703376 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003854 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004665 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003854 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004665 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003052 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003052 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009518 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002883 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009518 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002883 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007049 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007049 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004376 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011339 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004912 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008392 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002826 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004912 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002826 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005451 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.004945 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011339 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004376 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005451 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008392 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006703 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011692 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.004165 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002989 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007674 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002806 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002781 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003440 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003368 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003212 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002770 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003058 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004977 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003409 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004613 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (-) 252 | 0.002786 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004597 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003183 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004067 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004383 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | 0.004997 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003346 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003596 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003946 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005622 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.007244 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012369 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012459 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003020 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003993 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004366 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006703 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.004165 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002770 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002989 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007674 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003212 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011692 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002806 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002781 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003440 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003368 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003058 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004977 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003409 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004613 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003346 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004597 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003020 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003993 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003596 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.007244 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012369 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003946 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012459 |
| 3 1 5 2 | 1 3 1 1 | 14 7 | (-) 460 | 0.002786 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003183 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004383 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004067 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005622 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | 0.004997 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004366 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003422 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005400 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009859 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007176 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003530 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004814 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006094 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003776 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003743 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003216 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005576 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006231 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004392 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004681 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006249 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003709 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (-) 639 | -0.002811 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003615 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005501 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005576 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006231 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003422 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007176 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.004945 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004392 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004681 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005400 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003530 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004814 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006094 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003743 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003216 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005501 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009859 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003709 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (-) 699 | -0.002811 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006249 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003615 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.002730
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4520991108
Total MP2 energy: -109.1320722642
Total CC2 energy: -109.2020436432
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5687181 | 15.47561 | 124819.200 | 76.59 |
| ^1Ag | 2 | 0.6642801 | 18.07598 | 145792.636 | 20.84 |
| ^1Ag | 3 | 0.6976567 | 18.98420 | 153117.947 | 17.02 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5175808 | 14.08409 | 113595.850 | 93.35 |
| ^3Ag | 2 | 0.7054355 | 19.19588 | 154825.186 | 28.03 |
| ^3Ag | 3 | 0.7069668 | 19.23755 | 155161.279 | 30.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4690108 | 12.76243 | 102935.970 | 70.18 |
| ^1B3u | 2 | 0.8199729 | 22.31260 | 179963.250 | 37.99 |
| ^1B3u | 3 | 0.8339274 | 22.69232 | 183025.907 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4181002 | 11.37708 | 91762.383 | 92.89 |
| ^3B3u | 2 | 0.7898097 | 21.49181 | 173343.185 | 56.68 |
| ^3B3u | 3 | 0.8339248 | 22.69225 | 183025.342 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4690113 | 12.76245 | 102936.077 | 70.18 |
| ^1B2u | 2 | 0.8199732 | 22.31260 | 179963.304 | 37.99 |
| ^1B2u | 3 | 0.8339274 | 22.69232 | 183025.905 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4180998 | 11.37707 | 91762.301 | 92.89 |
| ^3B2u | 2 | 0.7898097 | 21.49182 | 173343.194 | 56.68 |
| ^3B2u | 3 | 0.8339217 | 22.69216 | 183024.649 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6976572 | 18.98422 | 153118.045 | 9.44 |
| ^1B1g | 2 | 0.7028612 | 19.12582 | 154260.191 | 8.77 |
| ^1B1g | 3 | 0.7467297 | 20.31955 | 163888.221 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7022031 | 19.10792 | 154115.768 | 27.78 |
| ^3B1g | 2 | 0.7054353 | 19.19587 | 154825.142 | 28.03 |
| ^3B1g | 3 | 0.7467284 | 20.31951 | 163887.930 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3273211 | 8.90686 | 71838.685 | 96.95 |
| ^1B1u | 2 | 0.3631424 | 9.88161 | 79700.547 | 95.12 |
| ^1B1u | 3 | 0.4301460 | 11.70487 | 94406.140 | 92.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1844898 | 5.02022 | 40490.823 | 99.32 |
| ^3B1u | 2 | 0.2426949 | 6.60407 | 53265.383 | 99.30 |
| ^3B1u | 3 | 0.3216583 | 8.75277 | 70595.839 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2797653 | 7.61280 | 61401.395 | 93.66 |
| ^1B2g | 2 | 0.4129714 | 11.23752 | 90636.734 | 96.99 |
| ^1B2g | 3 | 0.6357246 | 17.29895 | 139525.414 | 77.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2414586 | 6.57042 | 52994.033 | 98.29 |
| ^3B2g | 2 | 0.3667453 | 9.97965 | 80491.291 | 99.10 |
| ^3B2g | 3 | 0.6214073 | 16.90935 | 136383.130 | 95.01 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2797653 | 7.61280 | 61401.395 | 93.66 |
| ^1B3g | 2 | 0.4129714 | 11.23752 | 90636.734 | 96.99 |
| ^1B3g | 3 | 0.6357246 | 17.29895 | 139525.414 | 77.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2414586 | 6.57042 | 52994.033 | 98.29 |
| ^3B3g | 2 | 0.3667453 | 9.97965 | 80491.291 | 99.10 |
| ^3B3g | 3 | 0.6214073 | 16.90935 | 136383.130 | 95.01 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2923795 | 7.95605 | 64169.893 | 97.64 |
| ^1Au | 2 | 0.3273211 | 8.90686 | 71838.673 | 96.95 |
| ^1Au | 3 | 1.1076780 | 30.14145 | 243107.213 | 82.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2426934 | 6.60402 | 53265.044 | 99.30 |
| ^3Au | 2 | 0.2858428 | 7.77818 | 62735.245 | 99.05 |
| ^3Au | 3 | 1.1059163 | 30.09351 | 242720.560 | 94.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6333255180
2 ^1Ag -108.5377635085
3 ^1Ag -108.5043869349
1 ^3Ag -108.6844628626
2 ^3Ag -108.4966081841
3 ^3Ag -108.4950768318
1 ^1B3u -108.7330328517
2 ^1B3u -108.3820707371
3 ^1B3u -108.3681162413
1 ^3B3u -108.7839434578
2 ^3B3u -108.4122339690
3 ^3B3u -108.3681188180
1 ^1B2u -108.7330323643
2 ^1B2u -108.3820704898
3 ^1B2u -108.3681162510
1 ^3B2u -108.7839438304
2 ^3B2u -108.4122339287
3 ^3B2u -108.3681219744
1 ^1B1g -108.5043864883
2 ^1B1g -108.4991824921
3 ^1B1g -108.4553139557
1 ^3B1g -108.4998405295
2 ^3B1g -108.4966083829
3 ^3B1g -108.4553152827
1 ^1B1u -108.8747225074
2 ^1B1u -108.8389012261
3 ^1B1u -108.7718976162
1 ^3B1u -109.0175538767
2 ^3B1u -108.9593486995
3 ^3B1u -108.8803853300
1 ^1B2g -108.9222782979
2 ^1B2g -108.7890722920
3 ^1B2g -108.5663190752
1 ^3B2g -108.9605850599
2 ^3B2g -108.8352983324
3 ^3B2g -108.5806363738
1 ^1B3g -108.9222782979
2 ^1B3g -108.7890722920
3 ^1B3g -108.5663190752
1 ^3B3g -108.9605850599
2 ^3B3g -108.8352983324
3 ^3B3g -108.5806363738
1 ^1Au -108.9096640957
2 ^1Au -108.8747225639
3 ^1Au -108.0943656699
1 ^3Au -108.9593502447
2 ^3Au -108.9162008325
3 ^3Au -108.0961273904
Total SCF energy: -108.4520991108
Total RSTAR energy: -109.2020436432
Total CCSD energy: -108.9541956653
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1780149 | 4.84403 | 39069.745 | 0.55 |
| ^1Ag | 2 | 0.2525916 | 6.87337 | 55437.440 | 0.00 |
| ^1Ag | 3 | 0.3140629 | 8.54608 | 68928.828 | 1.90 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1791264 | 4.87428 | 39313.705 | 0.07 |
| ^3Ag | 2 | 0.3130326 | 8.51805 | 68702.718 | 2.43 |
| ^3Ag | 3 | 0.3696942 | 10.05989 | 81138.503 | 1.41 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2970819 | 8.08401 | 65201.930 | 8.23 |
| ^1B3u | 2 | 0.3324241 | 9.04572 | 72958.653 | 0.00 |
| ^1B3u | 3 | 0.3863305 | 10.51259 | 84789.733 | 1.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2389940 | 6.50336 | 52453.114 | 0.86 |
| ^3B3u | 2 | 0.3169079 | 8.62350 | 69553.249 | 22.05 |
| ^3B3u | 3 | 0.3249682 | 8.84283 | 71322.272 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2970819 | 8.08401 | 65201.930 | 8.23 |
| ^1B2u | 2 | 0.3324241 | 9.04572 | 72958.653 | 0.00 |
| ^1B2u | 3 | 0.3863305 | 10.51259 | 84789.734 | 1.72 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2389941 | 6.50336 | 52453.145 | 0.86 |
| ^3B2u | 2 | 0.3169080 | 8.62350 | 69553.257 | 22.05 |
| ^3B2u | 3 | 0.3249682 | 8.84283 | 71322.269 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2525919 | 6.87337 | 55437.505 | 0.00 |
| ^1B1g | 2 | 0.3140618 | 8.54606 | 68928.599 | 1.04 |
| ^1B1g | 3 | 0.3286474 | 8.94295 | 72129.764 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1791265 | 4.87428 | 39313.712 | 0.07 |
| ^3B1g | 2 | 0.2417325 | 6.57788 | 53054.153 | 0.23 |
| ^3B1g | 3 | 0.3476122 | 9.45901 | 76292.053 | 2.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2033583 | 5.53366 | 44631.992 | 94.73 |
| ^1B1u | 2 | 0.2590426 | 7.04891 | 56853.283 | 94.66 |
| ^1B1u | 3 | 0.5855510 | 15.93365 | 128513.588 | 77.98 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | -0.0154101 | -0.41933 | -3382.122 | 99.55 |
| ^3B1u | 2 | 0.0993962 | 2.70471 | 21814.949 | 99.42 |
| ^3B1u | 3 | 0.2124886 | 5.78211 | 46635.858 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1845740 | 5.02251 | 40509.305 | 94.28 |
| ^1B2g | 2 | 0.2847888 | 7.74950 | 62503.908 | 95.81 |
| ^1B2g | 3 | 0.5270712 | 14.34234 | 115678.761 | 51.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1317048 | 3.58387 | 28905.853 | 99.02 |
| ^3B2g | 2 | 0.2298038 | 6.25328 | 50436.100 | 99.11 |
| ^3B2g | 3 | 0.5562372 | 15.13599 | 122079.962 | 88.57 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1845740 | 5.02251 | 40509.305 | 94.28 |
| ^1B3g | 2 | 0.2847888 | 7.74950 | 62503.908 | 95.81 |
| ^1B3g | 3 | 0.5270712 | 14.34234 | 115678.761 | 51.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1317048 | 3.58387 | 28905.853 | 99.02 |
| ^3B3g | 2 | 0.2298038 | 6.25328 | 50436.100 | 99.11 |
| ^3B3g | 3 | 0.5562372 | 15.13599 | 122079.962 | 88.57 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1803808 | 4.90841 | 39588.998 | 96.52 |
| ^1Au | 2 | 0.2033579 | 5.53365 | 44631.896 | 94.73 |
| ^1Au | 3 | 0.8723196 | 23.73702 | 191452.023 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0993957 | 2.70469 | 21814.825 | 99.42 |
| ^3Au | 2 | 0.1431624 | 3.89565 | 31420.514 | 99.01 |
| ^3Au | 3 | 0.7138899 | 19.42593 | 156680.719 | 1.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7761808072
2 ^1Ag -108.7016040987
3 ^1Ag -108.6401328141
1 ^3Ag -108.7750692453
2 ^3Ag -108.6411630442
3 ^3Ag -108.5845014397
1 ^1B3u -108.6571138085
2 ^1B3u -108.6217715792
3 ^1B3u -108.5678652100
1 ^3B3u -108.7152016887
2 ^3B3u -108.6372877418
3 ^3B3u -108.6292274783
1 ^1B2u -108.6571138090
2 ^1B2u -108.6217715790
3 ^1B2u -108.5678652098
1 ^3B2u -108.7152015497
2 ^3B2u -108.6372877049
3 ^3B2u -108.6292274948
1 ^1B1g -108.7016038041
2 ^1B1g -108.6401338574
3 ^1B1g -108.6255482758
1 ^3B1g -108.7750692104
2 ^3B1g -108.7124631538
3 ^3B1g -108.6065834927
1 ^1B1u -108.7508373440
2 ^1B1u -108.6951530467
3 ^1B1u -108.3686446679
1 ^3B1u -108.9696057479
2 ^3B1u -108.8547994424
3 ^3B1u -108.7417070584
1 ^1B2g -108.7696216888
2 ^1B2g -108.6694069044
3 ^1B2g -108.4271244435
1 ^3B2g -108.8224909090
2 ^3B2g -108.7243918828
3 ^3B2g -108.3979584271
1 ^1B3g -108.7696216888
2 ^1B3g -108.6694069044
3 ^1B3g -108.4271244435
1 ^3B3g -108.8224909090
2 ^3B3g -108.7243918828
3 ^3B3g -108.3979584271
1 ^1Au -108.7738149145
2 ^1Au -108.7508377809
3 ^1Au -108.0818760575
1 ^3Au -108.8548000068
2 ^3Au -108.8110332693
3 ^3Au -108.2403057752
Total SCF energy: -108.4520991108
Total RSTAR energy: -108.9541956653
Total CC3 energy: -109.0189275224
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1448435 | 3.94139 | 31789.477 | 0.44 |
| ^1Ag | 2 | 0.2295720 | 6.24697 | 50385.223 | 0.00 |
| ^1Ag | 3 | 0.2760634 | 7.51207 | 60588.917 | 0.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1486874 | 4.04599 | 32633.104 | 0.09 |
| ^3Ag | 2 | 0.2511354 | 6.83374 | 55117.851 | 2.39 |
| ^3Ag | 3 | 0.3251584 | 8.84801 | 71364.026 | 0.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2480825 | 6.75067 | 54447.824 | 5.16 |
| ^1B3u | 2 | 0.2905352 | 7.90586 | 63765.102 | 0.00 |
| ^1B3u | 3 | 0.3365519 | 9.15804 | 73864.608 | 0.29 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1844976 | 5.02043 | 40492.539 | 0.99 |
| ^3B3u | 2 | 0.2666689 | 7.25643 | 58527.060 | 11.71 |
| ^3B3u | 3 | 0.2852673 | 7.76252 | 62608.927 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2480825 | 6.75067 | 54447.824 | 5.16 |
| ^1B2u | 2 | 0.2905352 | 7.90586 | 63765.102 | 0.00 |
| ^1B2u | 3 | 0.3365519 | 9.15804 | 73864.608 | 0.29 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1844976 | 5.02043 | 40492.539 | 0.99 |
| ^3B2u | 2 | 0.2666689 | 7.25643 | 58527.060 | 11.71 |
| ^3B2u | 3 | 0.2852673 | 7.76252 | 62608.927 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2295709 | 6.24694 | 50384.980 | 0.00 |
| ^1B1g | 2 | 0.2760620 | 7.51203 | 60588.600 | 0.46 |
| ^1B1g | 3 | 0.2929281 | 7.97098 | 64290.295 | 0.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1486891 | 4.04603 | 32633.475 | 0.09 |
| ^3B1g | 2 | 0.2011053 | 5.47235 | 44137.514 | 0.23 |
| ^3B1g | 3 | 0.3169692 | 8.62517 | 69566.695 | 0.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1251772 | 3.40625 | 27473.229 | 96.93 |
| ^1B1u | 2 | 0.1366801 | 3.71925 | 29997.814 | 96.80 |
| ^1B1u | 3 | 0.3571464 | 9.71845 | 78384.570 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0084989 | 0.23127 | 1865.296 | 99.49 |
| ^3B1u | 2 | 0.0774525 | 2.10759 | 16998.853 | 99.53 |
| ^3B1u | 3 | 0.1974535 | 5.37298 | 43336.027 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1489360 | 4.05275 | 32687.666 | 96.03 |
| ^1B2g | 2 | 0.2400790 | 6.53288 | 52691.243 | 96.67 |
| ^1B2g | 3 | 0.4647051 | 12.64527 | 101990.972 | 34.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1108515 | 3.01642 | 24329.083 | 99.17 |
| ^3B2g | 2 | 0.2028865 | 5.52082 | 44528.435 | 99.20 |
| ^3B2g | 3 | 0.4903563 | 13.34327 | 107620.758 | 15.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1489360 | 4.05275 | 32687.666 | 96.03 |
| ^1B3g | 2 | 0.2400790 | 6.53288 | 52691.243 | 96.67 |
| ^1B3g | 3 | 0.4647051 | 12.64527 | 101990.972 | 34.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1108515 | 3.01642 | 24329.083 | 99.17 |
| ^3B3g | 2 | 0.2028865 | 5.52082 | 44528.435 | 99.20 |
| ^3B3g | 3 | 0.4903563 | 13.34327 | 107620.758 | 15.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1160416 | 3.15765 | 25468.190 | 98.23 |
| ^1Au | 2 | 0.1366860 | 3.71941 | 29999.103 | 96.80 |
| ^1Au | 3 | 0.7229083 | 19.67133 | 158660.020 | 0.40 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0774445 | 2.10737 | 16997.106 | 99.53 |
| ^3Au | 2 | 0.1095274 | 2.98039 | 24038.479 | 99.10 |
| ^3Au | 3 | 0.6108090 | 16.62096 | 134057.070 | 1.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8740840058
2 ^1Ag -108.7893555506
3 ^1Ag -108.7428641004
1 ^3Ag -108.8702401581
2 ^3Ag -108.7677921127
3 ^3Ag -108.6937690899
1 ^1B3u -108.7708449792
2 ^1B3u -108.7283923390
3 ^1B3u -108.6823756034
1 ^3B3u -108.8344299376
2 ^3B3u -108.7522586138
3 ^3B3u -108.7336602578
1 ^1B2u -108.7708449792
2 ^1B2u -108.7283923390
3 ^1B2u -108.6823756034
1 ^3B2u -108.8344299376
2 ^3B2u -108.7522586137
3 ^3B2u -108.7336602576
1 ^1B1g -108.7893566584
2 ^1B1g -108.7428655441
3 ^1B1g -108.7259993843
1 ^3B1g -108.8702384676
2 ^3B1g -108.8178222113
3 ^3B1g -108.7019583357
1 ^1B1u -108.8937502803
2 ^1B1u -108.8822474239
3 ^1B1u -108.6617811395
1 ^3B1u -109.0104286099
2 ^3B1u -108.9414750481
3 ^3B1u -108.8214740536
1 ^1B2g -108.8699915580
2 ^1B2g -108.7788485537
3 ^1B2g -108.5542224583
1 ^3B2g -108.9080760612
2 ^3B2g -108.8160410410
3 ^3B2g -108.5285712637
1 ^1B3g -108.8699915580
2 ^1B3g -108.7788485537
3 ^1B3g -108.5542224583
1 ^3B3g -108.9080760612
2 ^3B3g -108.8160410410
3 ^3B3g -108.5285712637
1 ^1Au -108.9028859099
2 ^1Au -108.8822415515
3 ^1Au -108.2960192721
1 ^3Au -108.9414830104
2 ^3Au -108.9094001541
3 ^3Au -108.4081185639
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1684.452 357.375
Date and time (Linux) : Wed Oct 9 09:22:21 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 minutes 5 seconds
Total wall time used in DALTON: 5 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 09:22:21 2019
Host name : nazare089.cluster
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