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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-24.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 09:10:02 2019
Host name : nazare020.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 2.400
*******************************************************************
*********** 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 1.20000000 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 1.2000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
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: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.293229 0.000000 1.000000 0.000000
IC 11.293229 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44750.62 MHz ( 1.492720 cm-1)
@ Nuclear repulsion energy : 20.416666666667 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: 0.02 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
-15.682495 -1.298979 -0.508019
Huckel EHT eigenvalues for symmetry : 2
-0.619055
Huckel EHT eigenvalues for symmetry : 3
-0.619055
Huckel EHT eigenvalues for symmetry : 5
-15.681787 -0.832970 -0.273349
Huckel EHT eigenvalues for symmetry : 6
-0.398345
Huckel EHT eigenvalues for symmetry : 7
-0.398345
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:10:03 2019
Host name : nazare020.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 -108.658105690 2.16D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.014669
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.861885995 2.94D-01 -2.04D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006953
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.867331118 6.88D-02 -5.45D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010099
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.867713369 1.34D-02 -3.82D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009532
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.867729312 1.64D-03 -1.59D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009613
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.867729548 1.37D-04 -2.36D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009600
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.867729550 1.78D-05 -1.57D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009601
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.867729550 1.65D-06 -3.47D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009601
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.867729550 1.80D-07 -2.27D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.867729549823 1.80D-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 -15.73769115 -1.35289335 -0.60818950 0.84517797 0.89089356
1.81699989 2.57132351 3.79760080
2 B3u -0.54498093 0.90839370 1.74744968
3 B2u -0.54498093 0.90839370 1.74744968
4 B1g 1.81699989
5 B1u -15.73617295 -0.82703667 0.49965581 0.92061389 1.42215172
2.19421995 3.07245706 4.09264631
6 B2g 0.09362323 1.02054346 2.80038066
7 B3g 0.09362323 1.02054346 2.80038066
8 Au 2.19421995
E(LUMO) : 0.09362323 au (symmetry 6)
- E(HOMO) : -0.54498093 au (symmetry 2)
------------------------------------------
gap : 0.63860417 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.867729549823
@ Nuclear repulsion: 20.416666666667
@ Electronic energy: -129.284396216490
@ Final gradient norm: 0.000000180079
Date and time (Linux) : Wed Oct 9 09:10:03 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0003 -0.0100 -0.4195 -0.0820 -0.0000 0.2185
2 N :s 0.0016 0.6645 0.2046 -1.7247 -0.4513 -0.0000 0.7269
3 N :s 0.0008 -0.1519 0.1835 2.0640 0.7833 0.0000 -0.8139
4 N :pz -0.0018 -0.2583 0.6742 0.1027 -0.8405 0.0000 -0.5807
5 N :pz 0.0013 0.0771 -0.0787 -0.3261 1.2058 -0.0000 0.6924
6 N :dxx -0.0006 -0.0047 0.0023 -0.0879 -0.0537 -0.3379 0.2973
7 N :dyy -0.0006 -0.0047 0.0023 -0.0879 -0.0537 0.3379 0.2973
8 N :dzz -0.0005 0.0174 -0.0196 -0.1624 0.0159 0.0000 -0.3282
Orbital 8
1 N :s 0.2302
2 N :s 2.2569
3 N :s -0.3874
4 N :pz -0.1152
5 N :pz 0.0251
6 N :dxx -0.5358
7 N :dyy -0.5358
8 N :dzz -0.5199
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6139 -1.0166 0.2884
2 N :px 0.0070 1.0953 -0.1511
3 N :dxz -0.0422 0.0867 0.6087
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6139 -1.0166 0.2884
2 N :py 0.0070 1.0953 -0.1511
3 N :dyz -0.0422 0.0867 0.6087
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6757
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7073 0.0076 0.0192 -0.0974 0.6532 -0.0000 -0.1399
2 N :s 0.0012 0.7012 -0.3912 -0.2825 2.5769 -0.0000 -0.3393
3 N :s -0.0007 0.0329 -1.8495 -0.0207 -6.3515 0.0000 2.9180
4 N :pz -0.0020 0.2675 0.3957 -1.0560 -0.3236 0.0000 -0.9483
5 N :pz 0.0017 -0.0381 1.5729 1.3794 2.4448 -0.0000 -1.1546
6 N :dxx -0.0005 0.0012 -0.0028 -0.0065 0.1349 -0.3717 -0.3049
7 N :dyy -0.0005 0.0012 -0.0028 -0.0065 0.1349 0.3717 -0.3049
8 N :dzz 0.0001 -0.0090 -0.0127 -0.1629 0.0851 -0.0000 0.7167
Orbital 8
1 N :s 0.0148
2 N :s 1.5177
3 N :s 1.9340
4 N :pz 0.4173
5 N :pz -1.0003
6 N :dxx -0.6180
7 N :dyy -0.6180
8 N :dzz -0.7007
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6530 -1.0611 -0.0904
2 N :px 0.2597 1.5514 -0.3296
3 N :dxz 0.0125 -0.0184 0.9471
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6530 -1.0611 -0.0904
2 N :py 0.2597 1.5514 -0.3296
3 N :dyz 0.0125 -0.0184 0.9471
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7433
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:10:03 2019
Host name : nazare020.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 -15.7377
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7362
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 : -109.2377581743812129
Iter. 1: Coupled cluster CC2 energy : -109.2372457563442794
Iter. 2: Coupled cluster CC2 energy : -109.2474593007536896
Iter. 3: Coupled cluster CC2 energy : -109.2492734068728737
Iter. 4: Coupled cluster CC2 energy : -109.2492811838234417
Iter. 5: Coupled cluster CC2 energy : -109.2492907142898417
Iter. 6: Coupled cluster CC2 energy : -109.2492917394118876
Iter. 7: Coupled cluster CC2 energy : -109.2492917353828545
CC2 energy converged to within 0.10D-07 is -109.249291735383
Final 2-norm of the CC vector function: 9.30836691D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8677295498
Total MP2 energy: -109.2377581744
Total CC2 energy: -109.2492917354
+--------------------------------------------+
! 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.531
Start vector guessed from diagonal
... selected element no.962
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 0.8549518812 23.2644241198
2 1.0135117373 27.5790572861
3 1.0311676377 28.0594987732
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.394339854204546
@@ 1 2 -108.235779998043270
@@ 1 3 -108.218124097725109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4631 %
Double Excitation Contribution : 8.5369 %
||T1||/||T2|| : 3.2732
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 | | -0.939832 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.064636 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.062849 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.146598 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.062849 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.146601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5889 %
Double Excitation Contribution : 12.4111 %
||T1||/||T2|| : 2.6566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.499713 |
| 1 1 | 2 2 | 7 | | 0.565771 |
| 2 2 | 1 1 | 11 | | -0.383919 |
| 3 3 | 1 1 | 13 | | -0.383908 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.107949 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.184560 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.107934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.187178
Printed all double excitations greater than 0.070459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9309 %
Double Excitation Contribution : 11.0691 %
||T1||/||T2|| : 2.8345
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 | | 0.665337 |
| 3 3 | 1 1 | 13 | | -0.665283 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.177932 |
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.112595 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.177906 |
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.112585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188606
Printed all double excitations greater than 0.066541
--------------------------
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 0.8040648631 21.8797179200
2 0.9506382737 25.8681833106
3 1.0128705062 27.5616084999
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.445226872266758
@@ 1 2 -108.298653461675215
@@ 1 3 -108.236421229155653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5481 %
Double Excitation Contribution (+/-): 0.8010 % / 1.6510 %
||T1||/||T2|| : 6.3075
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 | | 0.959571 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.050549 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.065483 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.050549 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.065483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1196 %
Double Excitation Contribution (+/-): 0.9774 % / 0.9030 %
||T1||/||T2|| : 7.2236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.644948 |
| 1 1 | 2 2 | 7 | | 0.494503 |
| 2 2 | 1 1 | 11 | | 0.368661 |
| 3 3 | 1 1 | 13 | | 0.368661 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 506 | -0.028253 |
| 7 5 3 1 | 1 2 1 2 | 16 8 | (+) 548 | -0.028253 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.059647 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035492 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4032 %
Double Excitation Contribution (+/-): 1.7258 % / 0.8710 %
||T1||/||T2|| : 6.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.416824 |
| 1 1 | 2 2 | 7 | | 0.347224 |
| 2 2 | 1 1 | 11 | | -0.574909 |
| 3 3 | 1 1 | 13 | | -0.574909 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 506 | -0.034592 |
| 7 5 3 1 | 1 2 1 2 | 16 8 | (-) 548 | -0.034592 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.108568 |
| 7 6 3 2 | 2 1 1 1 | 17 13 | (+) 569 | 0.034530 |
| 7 6 3 2 | 1 2 1 1 | 16 14 | (+) 554 | 0.034530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032229
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.446
Start vector guessed from diagonal
... selected element no.743
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4985865871 13.5672311826
2 1.0074966925 27.4153795906
3 1.0575088662 28.7762800631
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.750705148315916
@@ 2 2 -108.241795042855998
@@ 2 3 -108.191782869201091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4510 %
Double Excitation Contribution : 10.5490 %
||T1||/||T2|| : 2.9120
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 | | 0.938406 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065310 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194161 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.156772 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.089301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189157
Printed all double excitations greater than 0.064958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8923 %
Double Excitation Contribution : 9.1077 %
||T1||/||T2|| : 3.1591
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 | | -0.944789 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.087739 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.127140 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.111527 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.103694 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.092662 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.091714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190675
Printed all double excitations greater than 0.060358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7346 %
Double Excitation Contribution : 3.2654 %
||T1||/||T2|| : 5.4428
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 | | 0.968519 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.045325 |
| 2 5 1 5 | 1 3 2 1 | 3 17 | 211 | -0.036567 |
| 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.037905 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.056564 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.052661 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.052027 |
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.044566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036141
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
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 0.4028780330 10.9628689449
2 0.9835180540 26.7628876451
3 1.0183568759 27.7109002131
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.846413702413500
@@ 2 2 -108.265773681374426
@@ 2 3 -108.230934859478793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8540 %
Double Excitation Contribution (+/-): 0.5509 % / 1.5950 %
||T1||/||T2|| : 6.7527
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 | | 0.981701 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.031249 |
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030607 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052842 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.052627 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.069827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0401 %
Double Excitation Contribution (+/-): 0.8850 % / 2.0750 %
||T1||/||T2|| : 5.7258
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 | | 0.439993 |
| 2 1 | 1 2 | 3 | | 0.867181 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.037558 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.035058 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.071652 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.055876 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.059485 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.041043 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.041430 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7339 %
Double Excitation Contribution (+/-): 0.3349 % / 0.9313 %
||T1||/||T2|| : 8.8307
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 | | -0.895111 |
| 2 1 | 1 2 | 3 | | 0.413783 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036439 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.026110 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.026979 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.026479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022504
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.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 0.4985860191 13.5672157284
2 1.0074970120 27.4153882852
3 1.0575085015 28.7762701393
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.750705716248419
@@ 3 2 -108.241794723334152
@@ 3 3 -108.191783233894981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4510 %
Double Excitation Contribution : 10.5490 %
||T1||/||T2|| : 2.9120
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 | | 0.938406 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.089302 |
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065309 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.156775 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.194161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189157
Printed all double excitations greater than 0.064958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8922 %
Double Excitation Contribution : 9.1078 %
||T1||/||T2|| : 3.1590
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 | | -0.944788 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.103693 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.111527 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.127141 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.087737 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.091717 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.092663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190675
Printed all double excitations greater than 0.060358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7346 %
Double Excitation Contribution : 3.2654 %
||T1||/||T2|| : 5.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.968521 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.045321 |
| 4 5 2 5 | 1 3 1 1 | 5 17 | 213 | -0.036570 |
| 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.037908 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.052649 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.056551 |
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.044566 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.052027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196708
Printed all double excitations greater than 0.036141
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.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 0.4028781413 10.9628718918
2 0.9835184091 26.7628973071
3 1.0183581137 27.7109338957
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.846413594114594
@@ 3 2 -108.265773326302011
@@ 3 3 -108.230933621664619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8540 %
Double Excitation Contribution (+/-): 0.5509 % / 1.5950 %
||T1||/||T2|| : 6.7527
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 | | 0.981701 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030606 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.069828 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.031249 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052842 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.052627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0401 %
Double Excitation Contribution (+/-): 0.8850 % / 2.0750 %
||T1||/||T2|| : 5.7258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.439982 |
| 3 1 | 1 2 | 3 | | -0.867187 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.037558 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.041043 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.059483 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.071653 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.035058 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.040347 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.041431 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.055878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7340 %
Double Excitation Contribution (+/-): 0.3348 % / 0.9312 %
||T1||/||T2|| : 8.8310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.895124 |
| 3 1 | 1 2 | 3 | | -0.413759 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.026478 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.026985 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.036436 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.026101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022504
*******************************************************************************
--------------------------
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.600
Start vector guessed from diagonal
... selected element no.669
Start vector guessed from diagonal
... selected element no.603
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0311672424 28.0594880175
2 1.0369232802 28.2161177748
3 1.2772083899 34.7546082135
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.218124492989773
@@ 4 2 -108.212368455144130
@@ 4 3 -107.972083345492365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4899 %
Double Excitation Contribution : 16.5101 %
||T1||/||T2|| : 2.2488
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 | | 0.644636 |
| 3 2 | 1 1 | 3 | | 0.644637 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.159861 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.184931 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.184930 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.159861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.182746
Printed all double excitations greater than 0.081265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9815 %
Double Excitation Contribution : 15.0185 %
||T1||/||T2|| : 2.3788
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 | | -0.650533 |
| 3 2 | 1 1 | 3 | | 0.650532 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.164445 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.164445 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.164445 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.164445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184371
Printed all double excitations greater than 0.077507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution : 99.9999 %
||T1||/||T2|| : 0.0009
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 | 0.728517 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.683632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
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 1.0194842162 27.7415767018
2 1.0363750706 28.2012002320
3 1.2772086883 34.7546163335
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.229807519227805
@@ 4 2 -108.212916664772919
@@ 4 3 -107.972083047086286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4196 %
Double Excitation Contribution (+/-): 0.2886 % / 3.2917 %
||T1||/||T2|| : 5.1894
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 | | 0.693138 |
| 3 2 | 1 1 | 3 | | 0.693157 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.068340 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.081054 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.081052 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.068338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3903 %
Double Excitation Contribution (+/-): 0.3056 % / 4.3040 %
||T1||/||T2|| : 4.5490
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 | | -0.689194 |
| 3 2 | 1 1 | 3 | | 0.689234 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.073299 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.100567 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.100562 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.073292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9979 %
||T1||/||T2|| : 0.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 2 | 1 1 | 3 | | -0.003573 |
| 3 2 | 2 1 | 4 | | -0.002789 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.777031 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.628032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.000913
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
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 0.3214022152 8.7457991626
2 0.5013975171 13.6437204794
3 0.7348106863 19.9952159071
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.927889520223118
@@ 5 2 -108.747894218296196
@@ 5 3 -108.514481049060294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9118 %
Double Excitation Contribution : 2.0882 %
||T1||/||T2|| : 6.8475
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 | | 0.696381 |
| 7 3 | 1 1 | 16 | | -0.696381 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035148 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.029896 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.029896 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035148 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.032096 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036764 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.032096 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.036764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5499 %
Double Excitation Contribution : 2.4501 %
||T1||/||T2|| : 6.3099
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 | | -0.379978 |
| 5 1 | 2 2 | 8 | | 0.207507 |
| 6 2 | 1 1 | 13 | | 0.621886 |
| 7 3 | 1 1 | 16 | | 0.621886 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039904 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032483 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039904 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.032483 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037341 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8285 %
Double Excitation Contribution : 5.1715 %
||T1||/||T2|| : 4.2822
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 | | 0.908550 |
| 6 2 | 1 1 | 13 | | 0.215316 |
| 7 3 | 1 1 | 16 | | 0.215316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.046314 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069957 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.100377 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.100377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045482
*******************************************************************************
--------------------------
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 0.2088221070 5.6823385862
2 0.2548870730 6.9358300727
3 0.6263579213 17.0440660494
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.040469628342777
@@ 5 2 -108.994404662413160
@@ 5 3 -108.622933814085286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5504 %
Double Excitation Contribution (+/-): 0.1535 % / 0.2961 %
||T1||/||T2|| : 14.8797
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 | | 0.697972 |
| 7 3 | 1 1 | 16 | | 0.697972 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005483 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003373 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003373 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005483 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007850 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005127 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007850 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003200 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003457 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003200 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005127 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003457 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.002730 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005108 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002742 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003839 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005713 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006730 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.002869 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013199 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005059 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011605 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002808 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002731 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004384 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002865 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003248 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.002730 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.002869 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009981 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.011605 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010059 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005108 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013199 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005059 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002742 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003839 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005713 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006730 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011573 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002731 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002808 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.002878 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003969 |
| 5 5 1 5 | 4 3 1 1 | 4 17 | (-) 372 | 0.002951 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003969 |
| 5 5 1 5 | 6 3 1 1 | 6 17 | (-) 374 | 0.002951 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003782 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004384 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002865 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003248 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003782 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003633 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005490 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003359 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004495 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004495 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009265 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003828 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009265 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003973 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003450 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003124 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003066 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003289 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.002720 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006516 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005502 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003041 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005728 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009493 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003990 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009262 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.002923 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009493 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003041 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008183 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003445 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003633 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005490 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009265 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004495 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003359 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009265 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003828 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003973 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003450 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004495 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003124 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003066 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003289 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.002720 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005728 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006516 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005502 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009493 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003041 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003990 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009262 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009493 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003041 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008183 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002923 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003445 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009981 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010059 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.002878 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.002682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5251 %
Double Excitation Contribution (+/-): 0.1173 % / 0.3576 %
||T1||/||T2|| : 14.4761
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 | | -0.699929 |
| 7 3 | 1 1 | 16 | | 0.699929 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.005159 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003558 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003558 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005159 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007907 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005299 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007907 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003124 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | 0.003830 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003124 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005299 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003830 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011732 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003150 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002780 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003894 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005805 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006904 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013432 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.005178 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011027 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002890 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013613 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004138 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003010 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003337 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.011435 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011027 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.006042 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011732 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013432 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005178 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003723 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003150 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002780 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003894 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005805 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006904 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013613 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002920 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002890 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003723 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003832 |
| 5 5 1 5 | 4 3 1 1 | 4 17 | (-) 372 | -0.002947 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003832 |
| 5 5 1 5 | 6 3 1 1 | 6 17 | (-) 374 | 0.002947 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003716 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004138 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003010 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003337 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003716 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003668 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005508 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.003578 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004230 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009273 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003977 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004192 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003602 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002992 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | -0.003269 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.003171 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.006486 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005633 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002908 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.005933 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003930 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009210 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005638 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004201 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010368 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.003001 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003121 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004017 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003413 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003114 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003668 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005508 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004230 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003578 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009273 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003977 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004192 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003602 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002992 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003269 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003171 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005933 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005638 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006486 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005633 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009210 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003121 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004017 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003114 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004201 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010368 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002908 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003930 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003001 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003413 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004780 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004741 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004720 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004898 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004780 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004741 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011435 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002920 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006042 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004720 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.002757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5982 %
Double Excitation Contribution (+/-): 0.4562 % / 0.9456 %
||T1||/||T2|| : 8.3866
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 | | 0.968464 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.047092 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.047092 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036724 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023680
*******************************************************************************
--------------------------
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 0.2827033382 7.6927491537
2 0.7193542867 19.5746258789
3 0.9267980178 25.2194569471
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.966588397164983
@@ 6 2 -108.529937448667653
@@ 6 3 -108.322493717591684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0352 %
Double Excitation Contribution : 4.9648 %
||T1||/||T2|| : 4.3751
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 | | 0.968693 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057573 |
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054883 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.124651 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.102118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7117 %
Double Excitation Contribution : 2.2883 %
||T1||/||T2|| : 6.5346
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 | | 0.963679 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031000 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.044812 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.034696 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.032935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7319 %
Double Excitation Contribution : 13.2681 %
||T1||/||T2|| : 2.5567
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 | | 0.906577 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.252698 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.160733 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.186260
Printed all double excitations greater than 0.072851
*******************************************************************************
--------------------------
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 0.2384005131 6.4872079569
2 0.6642357047 18.0747729655
3 0.8976302414 24.4257613775
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.010891222317198
@@ 6 2 -108.585056030721589
@@ 6 3 -108.351661493973367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7123 %
Double Excitation Contribution (+/-): 0.4018 % / 0.8858 %
||T1||/||T2|| : 8.7555
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 | | 0.986580 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023385 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.038392 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049980 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.038332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4401 %
Double Excitation Contribution (+/-): 0.1243 % / 0.4356 %
||T1||/||T2|| : 13.3266
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 | | 0.949202 |
| 5 2 | 2 1 | 8 | | -0.221783 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0577 %
Double Excitation Contribution (+/-): 0.2748 % / 1.6674 %
||T1||/||T2|| : 7.1054
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 | | 0.953914 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.074549 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.046320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027873
*******************************************************************************
--------------------------
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 0.2827033382 7.6927491537
2 0.7193542867 19.5746258789
3 0.9267980178 25.2194569471
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.966588397164983
@@ 7 2 -108.529937448667653
@@ 7 3 -108.322493717591684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0352 %
Double Excitation Contribution : 4.9648 %
||T1||/||T2|| : 4.3751
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 | | 0.968693 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057573 |
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054883 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.102118 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.124651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7117 %
Double Excitation Contribution : 2.2883 %
||T1||/||T2|| : 6.5346
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 | | 0.963679 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031000 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.044812 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.034696 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.032935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7319 %
Double Excitation Contribution : 13.2681 %
||T1||/||T2|| : 2.5567
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 | | 0.906577 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.160733 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.252698 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.186260
Printed all double excitations greater than 0.072851
*******************************************************************************
--------------------------
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 0.2384005131 6.4872079569
2 0.6642357047 18.0747729655
3 0.8976302414 24.4257613775
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.010891222317198
@@ 7 2 -108.585056030721589
@@ 7 3 -108.351661493973367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7123 %
Double Excitation Contribution (+/-): 0.4018 % / 0.8858 %
||T1||/||T2|| : 8.7555
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 | | 0.986580 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023385 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.038332 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049980 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.038392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4401 %
Double Excitation Contribution (+/-): 0.1243 % / 0.4356 %
||T1||/||T2|| : 13.3266
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 | | 0.949202 |
| 5 3 | 2 1 | 9 | | -0.221783 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0577 %
Double Excitation Contribution (+/-): 0.2748 % / 1.6674 %
||T1||/||T2|| : 7.1054
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 | | 0.953914 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.074549 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.046320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027873
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968718166 8.0782930626
2 0.3214018393 8.7457889341
3 1.1750967585 31.9760093798
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.952419918783775
@@ 8 2 -108.927889896115843
@@ 8 3 -108.074194976868085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3601 %
Double Excitation Contribution : 1.6399 %
||T1||/||T2|| : 7.7445
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 | | -0.697205 |
| 7 2 | 1 1 | 3 | | 0.697208 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010300 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010300 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007128 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007128 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006151 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007805 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006150 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007805 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015797 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010726 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015796 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010727 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009544 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025547 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.016986 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024005 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020296 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009870 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014910 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014474 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.005494 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.005494 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014910 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009543 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.007716 |
| 6 2 2 3 | 3 2 1 1 | 15 6 | 130 | 0.005985 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024002 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020296 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025549 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.007716 |
| 7 2 3 3 | 2 2 1 1 | 17 6 | 132 | -0.005985 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.016986 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009871 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014474 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007465 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007465 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005275 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007517 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011399 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019438 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005347 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009141 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019437 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008799 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009142 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.006180 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006243 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006224 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011280 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011280 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.019551 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019551 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006242 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007012 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006224 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005275 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007517 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011399 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005347 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009142 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009141 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019438 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019438 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008797 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.006180 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006242 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006224 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011280 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011280 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019550 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006242 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006224 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.019550 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007011 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006432 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016738 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009871 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014031 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008493 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006081 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006787 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009544 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009742 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.007891 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016302 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006432 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005541 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006089 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009543 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009870 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006432 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.007890 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009742 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006433 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014031 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006081 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006786 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005540 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016738 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016302 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006088 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.005122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9118 %
Double Excitation Contribution : 2.0882 %
||T1||/||T2|| : 6.8475
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 | | 0.696367 |
| 7 2 | 1 1 | 3 | | 0.696396 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.032097 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.036764 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.032101 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.036759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9431 %
Double Excitation Contribution : 7.0569 %
||T1||/||T2|| : 3.6291
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 | | 0.678277 |
| 7 2 | 2 1 | 4 | | 0.678241 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.084084 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.099309 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.099306 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.084087 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.062784 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.062788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192814
Printed all double excitations greater than 0.053130
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2548868296 6.9358234491
2 0.2927363661 7.9657617289
3 1.1643936457 31.6847628659
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.994404905828176
@@ 8 2 -108.956555369330701
@@ 8 3 -108.084898089640248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5251 %
Double Excitation Contribution (+/-): 0.1173 % / 0.3576 %
||T1||/||T2|| : 14.4763
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 | | 0.699925 |
| 7 2 | 1 1 | 3 | | 0.699933 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005159 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005159 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003558 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003557 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003125 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003830 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003124 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003830 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007907 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005299 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007907 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005299 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.011257 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007766 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.013203 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009145 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.005462 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007324 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.002921 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.005461 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003832 |
| 6 2 2 3 | 3 2 1 1 | 15 6 | (-) 130 | 0.002947 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.011433 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.013202 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006042 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009143 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.011257 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003831 |
| 7 2 3 3 | 2 2 1 1 | 17 6 | (-) 132 | 0.002947 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007766 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007325 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003716 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003716 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003668 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005508 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009274 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003578 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003977 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004192 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003601 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004231 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002992 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | (+) 240 | 0.003269 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003171 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.006486 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.005633 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003121 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004018 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003114 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003002 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.005933 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005638 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004721 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004200 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.010365 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009210 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002908 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003413 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003930 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003669 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005508 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003578 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004231 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003977 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009274 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004189 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003602 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002992 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | (+) 448 | 0.003269 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003171 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.005933 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.006485 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.005634 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002908 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003930 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005637 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004201 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.010368 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009210 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003121 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003114 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004018 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004720 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003001 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003413 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003149 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008261 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004898 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005805 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006904 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.004138 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003010 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003337 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004780 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004742 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003405 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | -0.002780 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.003894 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006178 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003149 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003039 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004780 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004741 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004898 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.011435 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006042 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003150 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | -0.002779 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.003894 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003405 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003150 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005805 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006904 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003010 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003337 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008260 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.002921 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006177 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003039 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.004137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.002757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3540 %
Double Excitation Contribution (+/-): 0.1435 % / 0.5025 %
||T1||/||T2|| : 12.4015
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 | | 0.700659 |
| 7 2 | 1 1 | 3 | | -0.700647 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.018273 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.018273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2710 %
Double Excitation Contribution (+/-): 0.2890 % / 1.4400 %
||T1||/||T2|| : 7.5391
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 | | 0.695669 |
| 7 2 | 2 1 | 4 | | 0.695682 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.036536 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.044190 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.044192 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.036535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026298
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 : -109.2492917353828545
Iter. 1: Coupled cluster CCSD energy : -109.1969952872836274
Iter. 2: Coupled cluster CCSD energy : -109.2144386215641703
Iter. 3: Coupled cluster CCSD energy : -109.2185187701259252
Iter. 4: Coupled cluster CCSD energy : -109.2205982772387216
Iter. 5: Coupled cluster CCSD energy : -109.2209062870530687
Iter. 6: Coupled cluster CCSD energy : -109.2209494719802478
Iter. 7: Coupled cluster CCSD energy : -109.2209616790268285
Iter. 8: Coupled cluster CCSD energy : -109.2209619008528421
Iter. 9: Coupled cluster CCSD energy : -109.2209616280531037
Iter. 10: Coupled cluster CCSD energy : -109.2209615465969677
Iter. 11: Coupled cluster CCSD energy : -109.2209615483650111
CCSD energy converged to within 0.10D-07 is -109.220961548365
Final 2-norm of the CC vector function: 8.05303025D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2492917354
Total CCSD energy: -109.2209615484
+--------------------------------------------+
! 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 0.5163824728 14.0514818673
2 0.5845210482 15.9056268218
3 0.6647035621 18.0875040137
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.704579075542654
@@ 1 2 -108.636440500147842
@@ 1 3 -108.556257986277188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6131 %
Double Excitation Contribution : 99.3869 %
||T1||/||T2|| : 0.0785
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 | | 0.045971 |
| 2 2 | 2 1 | 12 | | -0.017793 |
| 3 3 | 1 1 | 13 | | 0.045971 |
| 3 3 | 2 1 | 14 | | -0.017793 |
| 5 5 | 1 1 | 15 | | -0.032233 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.383466 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.383466 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.782547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.015660
Printed all double excitations greater than 0.199386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9056 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 | 0.283466 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.566925 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283461 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283465 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.566926 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
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 : 18.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2857 %
Double Excitation Contribution : 99.7143 %
||T1||/||T2|| : 0.0535
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 | | -0.035162 |
| 2 2 | 2 1 | 12 | | 0.012902 |
| 3 3 | 1 1 | 13 | | 0.035161 |
| 3 3 | 2 1 | 14 | | -0.012903 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.681951 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.681946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.010690
Printed all double excitations greater than 0.199714
--------------------------
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 0.7182729292 19.5452006429
2 0.7951055921 21.6359237553
3 0.9463335991 25.7510471567
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.502688619206808
@@ 1 2 -108.425855956222790
@@ 1 3 -108.274627949236773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7536 %
Double Excitation Contribution (+/-): 83.1173 % / 6.1291 %
||T1||/||T2|| : 0.3471
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 | | -0.208304 |
| 3 3 | 1 1 | 13 | | -0.208304 |
| 5 5 | 1 1 | 15 | | -0.108134 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.884230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.065585
Printed all double excitations greater than 0.188941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2553 %
Double Excitation Contribution (+/-): 0.5023 % / 4.2424 %
||T1||/||T2|| : 4.4807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.944913 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079407 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079407 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.094495 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.094495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195198
Printed all double excitations greater than 0.043565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3509 %
Double Excitation Contribution (+/-): 0.8619 % / 4.7871 %
||T1||/||T2|| : 4.0868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.609743 |
| 1 1 | 2 2 | 7 | | 0.437843 |
| 2 2 | 1 1 | 11 | | 0.387722 |
| 3 3 | 1 1 | 13 | | 0.387722 |
| 5 5 | 2 1 | 16 | | 0.255830 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.082315 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.082315 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.106137 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.106137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194269
Printed all double excitations greater than 0.047535
*******************************************************************************
--------------------------
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 0.4654670962 12.6660039931
2 0.6443465767 17.5335622637
3 0.6952219055 18.9179503817
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.755494452116551
@@ 2 2 -108.576614971638833
@@ 2 3 -108.525739642867705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2489 %
Double Excitation Contribution : 29.7511 %
||T1||/||T2|| : 1.5366
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 | | 0.830962 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.410602 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175617 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.234079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.167629
Printed all double excitations greater than 0.109089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4602 %
Double Excitation Contribution : 78.5398 %
||T1||/||T2|| : 0.5227
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 | | 0.457579 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.464764 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.269690 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.658983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.092650
Printed all double excitations greater than 0.177245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4683 %
Double Excitation Contribution : 96.5317 %
||T1||/||T2|| : 0.1895
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 | | 0.053054 |
| 6 5 | 1 1 | 11 | | -0.172189 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.472776 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.214243 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.802769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.037247
Printed all double excitations greater than 0.196501
*******************************************************************************
--------------------------
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 0.3934016627 10.7050037931
2 0.5534199118 15.0593218502
3 0.6171779764 16.7942670420
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.827559885643879
@@ 2 2 -108.667541636536072
@@ 2 3 -108.603783571954878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9557 %
Double Excitation Contribution (+/-): 0.1802 % / 2.8642 %
||T1||/||T2|| : 5.6434
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 | | 0.976509 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.036473 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051328 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106809 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.065826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6946 %
Double Excitation Contribution (+/-): 15.5798 % / 82.7256 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.027278 |
| 2 1 | 1 2 | 3 | | 0.101494 |
| 2 1 | 2 2 | 4 | | -0.034159 |
| 4 3 | 1 1 | 10 | | 0.027291 |
| 6 5 | 1 1 | 11 | | 0.057522 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.598438 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.385319 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.650262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.026035
Printed all double excitations greater than 0.198298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3834 %
Double Excitation Contribution (+/-): 38.8052 % / 53.8114 %
||T1||/||T2|| : 0.2823
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 | | 0.267835 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.609818 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.549584 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.453731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.054345
Printed all double excitations greater than 0.192475
*******************************************************************************
--------------------------
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 0.4654670973 12.6660040205
2 0.6443465752 17.5335622233
3 0.6952219058 18.9179503890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.755494451109442
@@ 3 2 -108.576614973121281
@@ 3 3 -108.525739642598282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2489 %
Double Excitation Contribution : 29.7511 %
||T1||/||T2|| : 1.5366
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 | | 0.830962 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175618 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.410602 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.234079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.167629
Printed all double excitations greater than 0.109089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4602 %
Double Excitation Contribution : 78.5398 %
||T1||/||T2|| : 0.5227
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 | | 0.457579 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.464725 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.659021 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.269652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.092650
Printed all double excitations greater than 0.177245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4683 %
Double Excitation Contribution : 96.5317 %
||T1||/||T2|| : 0.1896
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 | | 0.053055 |
| 7 5 | 1 1 | 11 | | -0.172189 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.214407 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.472941 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.802604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.037247
Printed all double excitations greater than 0.196501
*******************************************************************************
--------------------------
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 0.3934016611 10.7050037484
2 0.5534199064 15.0593217029
3 0.6171779870 16.7942673303
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.827559887287734
@@ 3 2 -108.667541641950962
@@ 3 3 -108.603783561360729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9557 %
Double Excitation Contribution (+/-): 0.1802 % / 2.8642 %
||T1||/||T2|| : 5.6434
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 | | 0.976509 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106810 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.036473 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051327 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.065825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6946 %
Double Excitation Contribution (+/-): 15.5798 % / 82.7256 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.027288 |
| 3 1 | 1 2 | 3 | | -0.101494 |
| 3 1 | 2 2 | 4 | | 0.034159 |
| 4 2 | 1 1 | 5 | | -0.027281 |
| 7 5 | 1 1 | 11 | | -0.057523 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.598561 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.385320 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.650140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.026035
Printed all double excitations greater than 0.198298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3834 %
Double Excitation Contribution (+/-): 38.8052 % / 53.8114 %
||T1||/||T2|| : 0.2823
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 | | 0.267836 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.549333 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.609817 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.453981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.054345
Printed all double excitations greater than 0.192475
*******************************************************************************
--------------------------
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 0.5845212390 15.9056320127
2 0.6647031329 18.0874923345
3 0.6698090024 18.2264301124
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.636440309387822
@@ 4 2 -108.556258415478581
@@ 4 3 -108.551152545936489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9056 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 | 0.493077 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493077 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493077 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
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 : 18.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1459 %
Double Excitation Contribution : 99.8541 %
||T1||/||T2|| : 0.0382
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 | | -0.025131 |
| 2 3 | 2 1 | 6 | | 0.009221 |
| 3 2 | 1 1 | 3 | | -0.025131 |
| 3 2 | 2 1 | 4 | | 0.009221 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.436927 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.538118 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.538118 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.436927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.007641
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9804 %
Double Excitation Contribution : 99.0196 %
||T1||/||T2|| : 0.0995
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 | | 0.061629 |
| 2 3 | 2 1 | 6 | | -0.022245 |
| 3 2 | 1 1 | 3 | | 0.061629 |
| 3 2 | 2 1 | 4 | | -0.022245 |
| 4 1 | 1 2 | 2 | | 0.032535 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.222276 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.821046 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.307521 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.307521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.019803
Printed all double excitations greater than 0.199017
*******************************************************************************
--------------------------
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 0.5158009371 14.0356574764
2 0.5749686830 15.6456937410
3 0.6466900432 17.5973312298
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.705160611222325
@@ 4 2 -108.645992865394945
@@ 4 3 -108.574271505181997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1701 %
Double Excitation Contribution (+/-): 0.0496 % / 99.7803 %
||T1||/||T2|| : 0.0413
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 | | 0.028082 |
| 3 2 | 1 1 | 3 | | 0.028082 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484220 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497341 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497341 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.008248
Printed all double excitations greater than 0.199830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6222 %
Double Excitation Contribution (+/-): 0.1254 % / 99.2524 %
||T1||/||T2|| : 0.0791
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 | | -0.053141 |
| 2 3 | 2 1 | 6 | | 0.016936 |
| 3 2 | 1 1 | 3 | | 0.053142 |
| 3 2 | 2 1 | 4 | | -0.016935 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.472739 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.505293 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.505292 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.472740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.015776
Printed all double excitations greater than 0.199377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1151 %
Double Excitation Contribution (+/-): 0.5949 % / 99.2899 %
||T1||/||T2|| : 0.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.021899 |
| 2 3 | 2 1 | 6 | | 0.009805 |
| 3 2 | 1 1 | 3 | | 0.021897 |
| 3 2 | 2 1 | 4 | | -0.009810 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.275869 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.932963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.006787
Printed all double excitations greater than 0.199885
*******************************************************************************
--------------------------
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 0.2970933007 8.0843199503
2 0.5003344880 13.6147939869
3 0.7458842368 20.2965425435
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.923868247711667
@@ 5 2 -108.720627060350736
@@ 5 3 -108.475077311573784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4418 %
Double Excitation Contribution : 3.5582 %
||T1||/||T2|| : 5.2062
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 | | 0.690629 |
| 7 3 | 1 1 | 16 | | -0.690629 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040211 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.047771 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.038498 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.047771 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.038498 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040211 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055562 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052958 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055562 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8406 %
Double Excitation Contribution : 3.1594 %
||T1||/||T2|| : 5.5364
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 | | -0.409393 |
| 5 1 | 2 2 | 8 | | 0.225405 |
| 6 2 | 1 1 | 13 | | 0.605630 |
| 7 3 | 1 1 | 16 | | 0.605630 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.038445 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.038445 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054466 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1696 %
Double Excitation Contribution : 6.8304 %
||T1||/||T2|| : 3.6933
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 | | 0.882573 |
| 6 2 | 1 1 | 13 | | 0.235802 |
| 7 3 | 1 1 | 16 | | 0.235802 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.052748 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.067172 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.091343 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.091343 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077816 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.060907 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077816 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.060907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193049
Printed all double excitations greater than 0.052270
*******************************************************************************
--------------------------
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 0.1737016432 4.7266621500
2 0.2302740853 6.2660766075
3 0.6152411755 16.7415640086
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.047259905202893
@@ 5 2 -108.990687463107960
@@ 5 3 -108.605720372856510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5036 %
Double Excitation Contribution (+/-): 0.1399 % / 0.3565 %
||T1||/||T2|| : 14.1584
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 | | 0.697562 |
| 7 3 | 1 1 | 16 | | 0.697562 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014539 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4500 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4703 %
||T1||/||T2|| : 13.4474
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 | | -0.699448 |
| 7 3 | 1 1 | 16 | | 0.699448 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015204 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9442 %
Double Excitation Contribution (+/-): 0.2294 % / 1.8264 %
||T1||/||T2|| : 6.9024
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 | | 0.959084 |
| 5 1 | 2 2 | 8 | | -0.218950 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044776 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044776 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.057949 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.057949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028676
*******************************************************************************
--------------------------
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 0.2776837611 7.5561595130
2 0.6882512694 18.7282697251
3 0.7770206659 21.1438078781
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.943277787234067
@@ 6 2 -108.532710278947263
@@ 6 3 -108.443940882494189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1686 %
Double Excitation Contribution : 5.8314 %
||T1||/||T2|| : 4.0185
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 | | 0.963972 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054744 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.150023 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.090507 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4314 %
Double Excitation Contribution : 7.5686 %
||T1||/||T2|| : 3.4946
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 | | 0.920985 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174265 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090109 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.192282
Printed all double excitations greater than 0.055022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4850 %
Double Excitation Contribution : 55.5150 %
||T1||/||T2|| : 0.8952
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 | | -0.248031 |
| 6 1 | 1 1 | 1 | | 0.595664 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.536368 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.185910 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.427104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.133394
Printed all double excitations greater than 0.149017
*******************************************************************************
--------------------------
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 0.2293472554 6.2408562851
2 0.6364864946 17.3196785490
3 0.7443984350 20.2561118209
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.991614292930038
@@ 6 2 -108.584475053766653
@@ 6 3 -108.476563113333810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2206 % / 1.0140 %
||T1||/||T2|| : 8.9442
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 | | 0.986203 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022479 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034014 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053746 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.027501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7289 %
Double Excitation Contribution (+/-): 0.1203 % / 1.1509 %
||T1||/||T2|| : 8.8130
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 | | 0.943524 |
| 5 2 | 2 1 | 8 | | -0.233157 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.055190 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3934 %
Double Excitation Contribution (+/-): 9.3941 % / 59.2124 %
||T1||/||T2|| : 0.6765
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 | | 0.540824 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.440825 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.296689 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.590881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112060
Printed all double excitations greater than 0.165658
*******************************************************************************
--------------------------
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 0.2776837611 7.5561595130
2 0.6882512694 18.7282697251
3 0.7770206659 21.1438078781
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.943277787234067
@@ 7 2 -108.532710278947263
@@ 7 3 -108.443940882494189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1686 %
Double Excitation Contribution : 5.8314 %
||T1||/||T2|| : 4.0185
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 | | 0.963972 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054744 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.090507 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.150023 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4314 %
Double Excitation Contribution : 7.5686 %
||T1||/||T2|| : 3.4946
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 | | 0.920985 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174265 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063156 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.192282
Printed all double excitations greater than 0.055022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4850 %
Double Excitation Contribution : 55.5150 %
||T1||/||T2|| : 0.8952
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 | | -0.248031 |
| 7 1 | 1 1 | 1 | | 0.595664 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.185910 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.536368 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.427104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.133394
Printed all double excitations greater than 0.149017
*******************************************************************************
--------------------------
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 0.2293472554 6.2408562851
2 0.6364864946 17.3196785490
3 0.7443984350 20.2561118209
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.991614292930038
@@ 7 2 -108.584475053766653
@@ 7 3 -108.476563113333810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.2206 % / 1.0140 %
||T1||/||T2|| : 8.9442
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 | | 0.986203 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022479 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.027501 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053746 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7289 %
Double Excitation Contribution (+/-): 0.1203 % / 1.1509 %
||T1||/||T2|| : 8.8130
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 | | 0.943524 |
| 5 3 | 2 1 | 9 | | -0.233157 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.055190 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.047575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3934 %
Double Excitation Contribution (+/-): 9.3941 % / 59.2124 %
||T1||/||T2|| : 0.6765
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 | | 0.540824 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.296689 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.440825 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.590881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112060
Printed all double excitations greater than 0.165658
*******************************************************************************
--------------------------
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 0.2780928505 7.5672914011
2 0.2970931485 8.0843158090
3 0.9643522152 26.2413586402
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.942868697861428
@@ 8 2 -108.923868399902190
@@ 8 3 -108.256609333213078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7575 %
Double Excitation Contribution : 2.2425 %
||T1||/||T2|| : 6.6025
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 | | -0.694738 |
| 7 2 | 1 1 | 3 | | 0.694737 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010992 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010992 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007333 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007333 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006609 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006609 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015239 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009763 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015239 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009763 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012130 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006717 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027542 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015632 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025177 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020323 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014046 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016586 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015505 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016586 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012130 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006717 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.007378 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025177 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020323 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027542 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.007378 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015632 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014046 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015505 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.008139 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.008139 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008783 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012643 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021872 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007563 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011877 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021872 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008909 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007340 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011877 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007755 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006885 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006905 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006413 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013588 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013588 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023320 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023321 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006905 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009279 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006413 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006277 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008783 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012643 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007562 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011877 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011877 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021872 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021872 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008909 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007340 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007755 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006885 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006905 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006413 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013588 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013588 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023320 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006905 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006413 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023321 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009279 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006277 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.006096 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006727 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006323 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020538 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006717 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014046 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015327 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009529 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007145 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007558 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012130 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012925 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.017576 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.015290 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008846 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019457 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012885 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012130 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.006097 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006717 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014046 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.015290 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012885 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012925 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008846 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.017576 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006727 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006323 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015327 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007146 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007558 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020537 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019457 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.005990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution : 3.5583 %
||T1||/||T2|| : 5.2061
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 | | 0.690629 |
| 7 2 | 1 1 | 3 | | 0.690630 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.055580 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052956 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.055581 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0479 %
Double Excitation Contribution : 99.9521 %
||T1||/||T2|| : 0.0219
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 | | -0.013650 |
| 6 3 | 2 1 | 7 | | 0.007207 |
| 7 2 | 1 1 | 3 | | 0.013649 |
| 7 2 | 2 1 | 4 | | -0.007207 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683950 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.004379
Printed all double excitations greater than 0.199952
*******************************************************************************
--------------------------
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 0.2302744844 6.2660874689
2 0.2655498563 7.2259791657
3 0.7806172274 21.2416752946
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.990687063958021
@@ 8 2 -108.955411692099915
@@ 8 3 -108.440344321006577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4501 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4703 %
||T1||/||T2|| : 13.4475
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 | | 0.699447 |
| 7 2 | 1 1 | 3 | | 0.699448 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015199 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0547 %
Double Excitation Contribution (+/-): 0.0995 % / 0.8458 %
||T1||/||T2|| : 10.2363
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 | | 0.699223 |
| 7 2 | 1 1 | 3 | | -0.699224 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.027794 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026620 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.027794 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4158 %
Double Excitation Contribution (+/-): 0.3336 % / 98.2506 %
||T1||/||T2|| : 0.1198
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 | | 0.056233 |
| 8 1 | 1 2 | 2 | | -0.104271 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690948 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.023798
Printed all double excitations greater than 0.198579
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 : -109.2209615483650111
Iter. 1: Coupled cluster CC3 energy : -109.2439838064220936
Iter. 2: Coupled cluster CC3 energy : -109.2400192372874415
Iter. 3: Coupled cluster CC3 energy : -109.2408457866999782
Iter. 4: Coupled cluster CC3 energy : -109.2409424217670733
Iter. 5: Coupled cluster CC3 energy : -109.2409810630203992
Iter. 6: Coupled cluster CC3 energy : -109.2409998178115274
Iter. 7: Coupled cluster CC3 energy : -109.2410055846078905
Iter. 8: Coupled cluster CC3 energy : -109.2410069463859799
Iter. 9: Coupled cluster CC3 energy : -109.2410069785647835
Iter. 10: Coupled cluster CC3 energy : -109.2410069830874022
CC3 energy converged to within 0.10D-07 is -109.241006983087
Final 2-norm of the CC vector function: 5.74957014D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2209615484
Total CC3 energy: -109.2410069831
+--------------------------------------------+
! 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= 0.664704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4491668570 12.2224519206
2 0.5258688835 14.3096202338
3 0.5716783479 15.5561591700
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.791840126072501
@@ 1 2 -108.715138099557294
@@ 1 3 -108.669328635157925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4369 %
Double Excitation Contribution : 99.5631 %
||T1||/||T2|| : 0.0662
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 | | 0.039982 |
| 2 2 | 2 1 | 12 | | -0.015923 |
| 3 3 | 1 1 | 13 | | 0.039982 |
| 3 3 | 2 1 | 14 | | -0.015923 |
| 5 5 | 1 1 | 15 | | -0.020706 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379056 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379056 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.013219
Printed all double excitations greater than 0.199563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3096 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 | 0.283584 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567186 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283584 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283592 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567198 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
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 : 15.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2429 %
Double Excitation Contribution : 99.7571 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.039418 |
| 2 2 | 1 1 | 11 | | -0.017233 |
| 3 3 | 1 1 | 13 | | 0.017233 |
| 5 5 | 4 1 | 18 | | -0.011669 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.598953 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.598952 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.289282 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.289283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.009858
Printed all double excitations greater than 0.199757
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= 0.571678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451386 12.282824
2 0.527836 14.363142
3 0.575452 15.658854
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= 0.575452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451302 12.280550
2 0.527759 14.361042
3 0.575305 15.654841
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= 0.575305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451305 12.280639
2 0.527762 14.361124
3 0.575310 15.654992
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.665696598084594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4419 %
Double Excitation Contribution : 99.5581 %
||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 2 | 1 1 | 11 | | 0.040176 |
| 2 2 | 2 1 | 12 | | -0.015989 |
| 3 3 | 1 1 | 13 | | 0.040176 |
| 3 3 | 2 1 | 14 | | -0.015989 |
| 5 5 | 1 1 | 15 | | -0.021082 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379129 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379129 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013295
Printed all double excitations greater than 0.199558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3611 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 | 0.283578 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567170 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283578 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283585 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567176 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
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 : 15.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2490 %
Double Excitation Contribution : 99.7510 %
||T1||/||T2|| : 0.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.039580 |
| 2 2 | 1 1 | 11 | | -0.017771 |
| 3 3 | 1 1 | 13 | | 0.017771 |
| 5 5 | 4 1 | 18 | | -0.011940 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.597952 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.597951 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.289803 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.289803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.009980
Printed all double excitations greater than 0.199751
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= 0.527762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452391 12.310186
2 0.528727 14.387402
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= 0.528727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452370 12.309620
2 0.528708 14.386879
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.712298898352344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4441 %
Double Excitation Contribution : 99.5559 %
||T1||/||T2|| : 0.0668
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 | | 0.040269 |
| 2 2 | 2 1 | 12 | | -0.016017 |
| 3 3 | 1 1 | 13 | | 0.040269 |
| 3 3 | 2 1 | 14 | | -0.016017 |
| 5 5 | 1 1 | 15 | | -0.021224 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379151 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379151 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013329
Printed all double excitations greater than 0.199555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3869 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 | 0.283577 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567160 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283577 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283581 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567164 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
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= 0.452370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454053 12.355402
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454018 12.354458
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.786989008734324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4480 %
Double Excitation Contribution : 99.5520 %
||T1||/||T2|| : 0.0671
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 | | 0.040415 |
| 2 2 | 2 1 | 12 | | -0.016059 |
| 3 3 | 1 1 | 13 | | 0.040415 |
| 3 3 | 2 1 | 14 | | -0.016059 |
| 5 5 | 1 1 | 15 | | -0.021538 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379187 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379187 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013387
Printed all double excitations greater than 0.199551
--------------------------
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= 0.946334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6262572159 17.0413257168
2 0.7804204628 21.2363210597
3 0.8807337872 23.9659854689
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.614749767161683
@@ 1 2 -108.460586520246750
@@ 1 3 -108.360273195934667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1773 %
Double Excitation Contribution (+/-): 90.1625 % / 6.6602 %
||T1||/||T2|| : 0.1812
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 | | -0.102221 |
| 2 2 | 2 1 | 12 | | 0.048650 |
| 3 3 | 1 1 | 13 | | -0.102221 |
| 3 3 | 2 1 | 14 | | 0.048650 |
| 5 5 | 1 1 | 15 | | -0.074645 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.919952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.035650
Printed all double excitations greater than 0.196797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1307 %
Double Excitation Contribution (+/-): 0.5045 % / 11.3649 %
||T1||/||T2|| : 2.7249
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 | | 0.909052 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.109632 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.109632 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.189774 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.189774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.187756
Printed all double excitations greater than 0.068904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2366 %
Double Excitation Contribution (+/-): 1.8166 % / 58.9468 %
||T1||/||T2|| : 0.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.216074 |
| 5 5 | 1 1 | 15 | | 0.553920 |
| 5 5 | 2 1 | 16 | | -0.171223 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.191140 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.191140 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.481650 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.481650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.125278
Printed all double excitations greater than 0.155902
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= 0.880734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446634 12.153529
2 0.628786 17.110127
3 0.781009 21.252336
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= 0.781009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449263 12.225069
2 0.632388 17.208144
3 0.781830 21.274666
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= 0.781830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449242 12.224499
2 0.632362 17.207438
3 0.781831 21.274716
Converged root to diff. -0.000002 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.459175536000444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1392 %
Double Excitation Contribution (+/-): 0.0487 % / 99.8122 %
||T1||/||T2|| : 0.0373
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 | | 0.025358 |
| 3 3 | 1 1 | 13 | | -0.025359 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.007461
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4782 %
Double Excitation Contribution (+/-): 89.8960 % / 6.6258 %
||T1||/||T2|| : 0.1898
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 | | -0.108858 |
| 2 2 | 2 1 | 12 | | 0.049459 |
| 3 3 | 1 1 | 13 | | -0.108863 |
| 3 3 | 2 1 | 14 | | 0.049461 |
| 5 5 | 1 1 | 15 | | -0.074836 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.918628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.037300
Printed all double excitations greater than 0.196491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9765 %
Double Excitation Contribution (+/-): 0.4942 % / 10.5293 %
||T1||/||T2|| : 2.8410
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 | | 0.913422 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.107526 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.107487 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.180490 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.180512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.188655
Printed all double excitations greater than 0.066403
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= 0.632362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452876 12.323383
2 0.637286 17.341425
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= 0.637286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452762 12.320269
2 0.637133 17.337275
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= 0.637133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452765 12.320366
2 0.637137 17.337392
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.603869531608453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1411 %
Double Excitation Contribution (+/-): 0.0486 % / 99.8103 %
||T1||/||T2|| : 0.0376
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 | | 0.025543 |
| 3 3 | 1 1 | 13 | | -0.025543 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007513
Printed all double excitations greater than 0.199859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7297 %
Double Excitation Contribution (+/-): 89.6692 % / 6.6012 %
||T1||/||T2|| : 0.1968
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 | | -0.114048 |
| 2 2 | 2 1 | 12 | | 0.050096 |
| 3 3 | 1 1 | 13 | | -0.114048 |
| 3 3 | 2 1 | 14 | | 0.050097 |
| 5 5 | 1 1 | 15 | | -0.075235 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.917499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.038625
Printed all double excitations greater than 0.196235
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456818 12.430642
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456733 12.428343
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.784273782786968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1428 %
Double Excitation Contribution (+/-): 0.0486 % / 99.8086 %
||T1||/||T2|| : 0.0378
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 | | 0.025706 |
| 3 3 | 1 1 | 13 | | -0.025706 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007558
Printed all double excitations greater than 0.199857
*******************************************************************************
--------------------------
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= 0.695222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4342194148 11.8157113285
2 0.5529053188 15.0453190619
3 0.5694692520 15.4960466121
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.806787568254137
@@ 2 2 -108.688101664277980
@@ 2 3 -108.671537731082168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.7957 %
Double Excitation Contribution : 53.2043 %
||T1||/||T2|| : 0.9378
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 | | 0.677022 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.551244 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.220016 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.367920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.136815
Printed all double excitations greater than 0.145883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0442 %
Double Excitation Contribution : 99.9558 %
||T1||/||T2|| : 0.0210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.014865 |
| 4 3 | 1 1 | 10 | | 0.014864 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492717 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492715 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492714 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.004204
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7210 %
Double Excitation Contribution : 60.2790 %
||T1||/||T2|| : 0.8118
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 | | 0.625046 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.186976 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.393030 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.595914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.126049
Printed all double excitations greater than 0.155279
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= 0.569469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436492 11.877546
2 0.557072 15.158710
3 0.572798 15.586639
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= 0.572798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436432 11.875925
2 0.556967 15.155838
3 0.572722 15.584568
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.668284615409632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1686 %
Double Excitation Contribution : 51.8314 %
||T1||/||T2|| : 0.9640
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 | | 0.686994 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.544179 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217777 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.361145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.138807
Printed all double excitations greater than 0.143988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0448 %
Double Excitation Contribution : 99.9552 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.014968 |
| 4 3 | 1 1 | 10 | | 0.014968 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492646 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492646 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492646 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004234
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9537 %
Double Excitation Contribution : 61.0463 %
||T1||/||T2|| : 0.7988
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 | | 0.619005 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.208726 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.383789 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.601429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.124826
Printed all double excitations greater than 0.156264
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= 0.556967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436699 11.883193
2 0.557466 15.169420
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= 0.557466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436691 11.882960
2 0.557450 15.168993
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.683556731843922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3257 %
Double Excitation Contribution : 51.6743 %
||T1||/||T2|| : 0.9671
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 | | 0.688125 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.543369 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217486 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.360384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.139033
Printed all double excitations greater than 0.143770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0449 %
Double Excitation Contribution : 99.9551 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.014980 |
| 4 3 | 1 1 | 10 | | 0.014980 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492640 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492640 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492640 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004237
Printed all double excitations greater than 0.199955
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438617 11.935371
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438587 11.934571
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.802419570117536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5176 %
Double Excitation Contribution : 50.4824 %
||T1||/||T2|| : 0.9904
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 | | 0.696651 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.537156 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215620 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.354315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.140737
Printed all double excitations greater than 0.142102
*******************************************************************************
--------------------------
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= 0.617178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3874956674 10.5442934847
2 0.4672560414 12.7146836670
3 0.5214837761 14.1902953899
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.853511315709412
@@ 2 2 -108.773750941684924
@@ 2 3 -108.719523207017005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0907 %
Double Excitation Contribution (+/-): 0.1662 % / 5.7432 %
||T1||/||T2|| : 3.9903
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 | | 0.961967 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.162885 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.127633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194001
Printed all double excitations greater than 0.048618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2785 %
Double Excitation Contribution (+/-): 20.0745 % / 77.6470 %
||T1||/||T2|| : 0.1527
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 | | 0.083598 |
| 6 5 | 1 1 | 11 | | 0.114090 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.605196 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.439050 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.030189
Printed all double excitations greater than 0.197708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1620 %
Double Excitation Contribution (+/-): 32.8720 % / 45.9661 %
||T1||/||T2|| : 0.5181
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 | | 0.455565 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.563865 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.456776 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.475996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.092004
Printed all double excitations greater than 0.177582
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= 0.521484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388017 10.558491
2 0.470478 12.802345
3 0.525063 14.287704
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= 0.525063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388013 10.558377
2 0.470360 12.799150
3 0.524935 14.284197
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= 0.524935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388013 10.558380
2 0.470364 12.799262
3 0.524939 14.284323
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.716067768482731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2793 %
Double Excitation Contribution (+/-): 0.1678 % / 5.5529 %
||T1||/||T2|| : 4.0596
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 | | 0.962939 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.159909 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.124230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2373 %
Double Excitation Contribution (+/-): 19.7298 % / 78.0329 %
||T1||/||T2|| : 0.1513
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 | | 0.084212 |
| 6 5 | 1 1 | 11 | | 0.111817 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.604832 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.435204 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.596928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.029916
Printed all double excitations greater than 0.197750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1498 %
Double Excitation Contribution (+/-): 33.3358 % / 46.5144 %
||T1||/||T2|| : 0.5023
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 | | 0.444526 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.567744 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.463550 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.475513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.089777
Printed all double excitations greater than 0.178718
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= 0.470364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388278 10.565583
2 0.472104 12.846592
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= 0.472104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388280 10.565643
2 0.472050 12.845138
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.768956815156301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3774 %
Double Excitation Contribution (+/-): 0.1690 % / 5.4536 %
||T1||/||T2|| : 4.0970
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 | | 0.963443 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.158344 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.122391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194296
Printed all double excitations greater than 0.047424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2167 %
Double Excitation Contribution (+/-): 19.5501 % / 78.2331 %
||T1||/||T2|| : 0.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084585 |
| 6 5 | 1 1 | 11 | | 0.110597 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.604736 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.433184 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.599309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.029777
Printed all double excitations greater than 0.197771
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388681 10.576543
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388681 10.576557
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.852325657526251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5143 %
Double Excitation Contribution (+/-): 0.1708 % / 5.3149 %
||T1||/||T2|| : 4.1508
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 | | 0.964148 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.156089 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.119892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194437
Printed all double excitations greater than 0.046843
*******************************************************************************
--------------------------
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= 0.695222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4342194975 11.8157135789
2 0.5694695969 15.4960559965
3 0.6093762979 16.5819725701
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.806787485552491
@@ 3 2 -108.671537386211668
@@ 3 3 -108.631630685206403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.7958 %
Double Excitation Contribution : 53.2042 %
||T1||/||T2|| : 0.9378
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 | | 0.677022 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.220018 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.551243 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.367920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.136815
Printed all double excitations greater than 0.145882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7209 %
Double Excitation Contribution : 60.2791 %
||T1||/||T2|| : 0.8118
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 | | 0.625045 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.187006 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.595883 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.393062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.126049
Printed all double excitations greater than 0.155279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4570 %
Double Excitation Contribution : 92.5430 %
||T1||/||T2|| : 0.2839
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 | | -0.267300 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.263010 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.463125 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.777328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.054615
Printed all double excitations greater than 0.192399
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= 0.609376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435801 11.858748
2 0.555791 15.123848
3 0.571770 15.558652
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= 0.571770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436453 11.876485
2 0.556999 15.156720
3 0.572739 15.585008
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= 0.572739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436434 11.875972
2 0.556968 15.155882
3 0.572722 15.584561
Converged root to diff. 0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.668284876215665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1671 %
Double Excitation Contribution : 51.8329 %
||T1||/||T2|| : 0.9640
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 | | 0.686982 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217774 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.544201 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.361148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.138805
Printed all double excitations greater than 0.143990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0448 %
Double Excitation Contribution : 99.9552 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.014971 |
| 4 2 | 1 1 | 5 | | 0.014971 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492647 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492648 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492642 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004234
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9456 %
Double Excitation Contribution : 61.0544 %
||T1||/||T2|| : 0.7987
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 | | 0.618942 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.208592 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.601440 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.383964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.124813
Printed all double excitations greater than 0.156275
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= 0.556968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436699 11.883189
2 0.557466 15.169418
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= 0.557466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436691 11.882957
2 0.557450 15.168992
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.683556761704978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3254 %
Double Excitation Contribution : 51.6746 %
||T1||/||T2|| : 0.9671
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 | | 0.688123 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217487 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.543371 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.360385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.139033
Printed all double excitations greater than 0.143770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0449 %
Double Excitation Contribution : 99.9551 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.014981 |
| 4 2 | 1 1 | 5 | | 0.014981 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492640 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492641 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492635 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004237
Printed all double excitations greater than 0.199955
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438617 11.935371
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438587 11.934571
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.802419569339548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5176 %
Double Excitation Contribution : 50.4824 %
||T1||/||T2|| : 0.9904
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 | | 0.696651 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215620 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.537156 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.354315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.140737
Printed all double excitations greater than 0.142102
*******************************************************************************
--------------------------
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= 0.617178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3874956668 10.5442934701
2 0.4672560417 12.7146836742
3 0.5214837761 14.1902953897
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.853511316246099
@@ 3 2 -108.773750941419962
@@ 3 3 -108.719523207024437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0907 %
Double Excitation Contribution (+/-): 0.1662 % / 5.7432 %
||T1||/||T2|| : 3.9903
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 | | 0.961967 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.162881 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.127638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194001
Printed all double excitations greater than 0.048618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2785 %
Double Excitation Contribution (+/-): 20.0745 % / 77.6470 %
||T1||/||T2|| : 0.1527
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 | | -0.083598 |
| 7 5 | 1 1 | 11 | | -0.114090 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.605251 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.439050 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.592164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.030189
Printed all double excitations greater than 0.197708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1620 %
Double Excitation Contribution (+/-): 32.8720 % / 45.9661 %
||T1||/||T2|| : 0.5181
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 | | 0.455565 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.456512 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.563865 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.476261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.092004
Printed all double excitations greater than 0.177582
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= 0.521484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388017 10.558491
2 0.470478 12.802345
3 0.525063 14.287704
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= 0.525063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388013 10.558377
2 0.470360 12.799150
3 0.524935 14.284197
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= 0.524935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388013 10.558380
2 0.470364 12.799262
3 0.524939 14.284323
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.716067765643785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2793 %
Double Excitation Contribution (+/-): 0.1678 % / 5.5529 %
||T1||/||T2|| : 4.0596
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 | | 0.962939 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.159908 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.124231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2374 %
Double Excitation Contribution (+/-): 19.7298 % / 78.0329 %
||T1||/||T2|| : 0.1513
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 | | -0.084212 |
| 7 5 | 1 1 | 11 | | -0.111817 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604863 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.435204 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.596897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.029916
Printed all double excitations greater than 0.197750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1498 %
Double Excitation Contribution (+/-): 33.3358 % / 46.5143 %
||T1||/||T2|| : 0.5023
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 | | 0.444526 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.463257 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.567744 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.475805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.089777
Printed all double excitations greater than 0.178718
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= 0.470364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388278 10.565583
2 0.472104 12.846592
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= 0.472104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388280 10.565643
2 0.472050 12.845138
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.768956815659791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3774 %
Double Excitation Contribution (+/-): 0.1690 % / 5.4536 %
||T1||/||T2|| : 4.0970
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 | | 0.963443 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.158345 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.122390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194296
Printed all double excitations greater than 0.047424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2167 %
Double Excitation Contribution (+/-): 19.5501 % / 78.2331 %
||T1||/||T2|| : 0.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084585 |
| 7 5 | 1 1 | 11 | | -0.110597 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604745 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.433184 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.599301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.029777
Printed all double excitations greater than 0.197771
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388681 10.576543
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388681 10.576557
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.852325657508032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5143 %
Double Excitation Contribution (+/-): 0.1708 % / 5.3149 %
||T1||/||T2|| : 4.1508
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 | | 0.964148 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.156089 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.119892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194437
Printed all double excitations greater than 0.046843
*******************************************************************************
--------------------------
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= 0.669809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5257594738 14.3066430435
2 0.5714625716 15.5502875973
3 0.5969964408 16.2450995213
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.715247509292183
@@ 4 2 -108.669544411490961
@@ 4 3 -108.644010542335565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3066 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 | 0.493254 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493254 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493254 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
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 : 15.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1247 %
Double Excitation Contribution : 99.8753 %
||T1||/||T2|| : 0.0353
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 | | 0.012332 |
| 3 2 | 1 1 | 3 | | 0.012332 |
| 4 1 | 1 2 | 2 | | 0.028249 |
| 8 5 | 1 1 | 7 | | -0.008352 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.858628 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.304500 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.304500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.007062
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0604 %
Double Excitation Contribution : 99.9396 %
||T1||/||T2|| : 0.0246
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 | | -0.013343 |
| 2 3 | 2 1 | 6 | | 0.005592 |
| 3 2 | 1 1 | 3 | | -0.013343 |
| 3 2 | 2 1 | 4 | | 0.005592 |
| 4 1 | 1 2 | 2 | | -0.010074 |
| 8 5 | 1 1 | 7 | | 0.008919 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.300150 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.441376 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.478997 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.478997 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.441377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.004916
Printed all double excitations greater than 0.199940
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= 0.596996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527313 14.348909
2 0.574458 15.631797
3 0.598847 16.295466
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= 0.598847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527274 14.347855
2 0.574384 15.629786
3 0.598801 16.294213
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.642205652316562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3479 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 | 0.493245 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493245 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493245 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
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 : 15.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1273 %
Double Excitation Contribution : 99.8727 %
||T1||/||T2|| : 0.0357
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 | | 0.012685 |
| 3 2 | 1 1 | 3 | | 0.012685 |
| 4 1 | 1 2 | 2 | | 0.028333 |
| 8 5 | 1 1 | 7 | | -0.008501 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.857321 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.305507 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.305507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.007137
Printed all double excitations greater than 0.199873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0627 %
Double Excitation Contribution : 99.9373 %
||T1||/||T2|| : 0.0251
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 | | -0.013767 |
| 2 3 | 2 1 | 6 | | 0.005742 |
| 3 2 | 1 1 | 3 | | -0.013767 |
| 3 2 | 2 1 | 4 | | 0.005742 |
| 4 1 | 1 2 | 2 | | -0.010016 |
| 8 5 | 1 1 | 7 | | 0.008804 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.297125 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.440393 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.481295 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.481295 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.440393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.005010
Printed all double excitations greater than 0.199937
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= 0.574384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527781 14.361659
2 0.575349 15.656036
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= 0.575349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527761 14.361118
2 0.575311 15.655010
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.665695936303138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3611 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 | 0.493241 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493241 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493241 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
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 : 15.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1281 %
Double Excitation Contribution : 99.8719 %
||T1||/||T2|| : 0.0358
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 | | 0.012764 |
| 3 2 | 1 1 | 3 | | 0.012764 |
| 4 1 | 1 2 | 2 | | 0.028368 |
| 8 5 | 1 1 | 7 | | -0.008551 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.857011 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.305679 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.305679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.007157
Printed all double excitations greater than 0.199872
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528728 14.387425
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528709 14.386897
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.712298241716539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3869 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 | 0.493236 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493236 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493236 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
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= 0.646690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4525426344 12.3143114956
2 0.5041545145 13.7187421959
3 0.5515430280 15.0082492434
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.788464348702206
@@ 4 2 -108.736852468563526
@@ 4 3 -108.689463955082445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1412 %
Double Excitation Contribution (+/-): 0.0487 % / 99.8102 %
||T1||/||T2|| : 0.0376
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 | | 0.025545 |
| 3 2 | 1 1 | 3 | | 0.025545 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487535 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494728 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494728 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.007514
Printed all double excitations greater than 0.199859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3867 %
Double Excitation Contribution (+/-): 0.1501 % / 99.4633 %
||T1||/||T2|| : 0.0623
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 | | -0.041936 |
| 2 3 | 2 1 | 6 | | 0.013217 |
| 3 2 | 1 1 | 3 | | 0.041936 |
| 3 2 | 2 1 | 4 | | -0.013217 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487136 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.473533 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.473533 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.487136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.012436
Printed all double excitations greater than 0.199613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1287 %
Double Excitation Contribution (+/-): 0.4555 % / 99.4158 %
||T1||/||T2|| : 0.0359
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 | | -0.022800 |
| 2 3 | 2 1 | 6 | | 0.011119 |
| 3 2 | 1 1 | 3 | | 0.022800 |
| 3 2 | 2 1 | 4 | | -0.011119 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.251931 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.914183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.007175
Printed all double excitations greater than 0.199871
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= 0.551543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454702 12.373081
2 0.506960 13.795071
3 0.555034 15.103239
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= 0.555034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454625 12.370981
2 0.506861 13.792376
3 0.554910 15.099873
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= 0.554910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454628 12.371055
2 0.506864 13.792471
3 0.554915 15.099993
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.686092430374671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1417 %
Double Excitation Contribution (+/-): 0.0486 % / 99.8096 %
||T1||/||T2|| : 0.0377
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 | | 0.025601 |
| 3 2 | 1 1 | 3 | | 0.025601 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487478 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494755 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494755 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007529
Printed all double excitations greater than 0.199858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3961 %
Double Excitation Contribution (+/-): 0.1479 % / 99.4560 %
||T1||/||T2|| : 0.0631
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 | | -0.042428 |
| 2 3 | 2 1 | 6 | | 0.013432 |
| 3 2 | 1 1 | 3 | | 0.042428 |
| 3 2 | 2 1 | 4 | | -0.013432 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487024 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.476091 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.476091 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.487024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.012587
Printed all double excitations greater than 0.199604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1258 %
Double Excitation Contribution (+/-): 0.4635 % / 99.4108 %
||T1||/||T2|| : 0.0355
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 | | -0.022547 |
| 2 3 | 2 1 | 6 | | 0.010973 |
| 3 2 | 1 1 | 3 | | 0.022547 |
| 3 2 | 2 1 | 4 | | -0.010973 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.253432 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.917108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.007092
Printed all double excitations greater than 0.199874
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= 0.506864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455674 12.399529
2 0.508200 13.828825
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= 0.508200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455646 12.398747
2 0.508164 13.827851
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.732842803792138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1420 %
Double Excitation Contribution (+/-): 0.0486 % / 99.8094 %
||T1||/||T2|| : 0.0377
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 | | 0.025625 |
| 3 2 | 1 1 | 3 | | 0.025625 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487449 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494771 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494771 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007536
Printed all double excitations greater than 0.199858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4008 %
Double Excitation Contribution (+/-): 0.1469 % / 99.4523 %
||T1||/||T2|| : 0.0634
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 | | -0.042666 |
| 2 3 | 2 1 | 6 | | 0.013543 |
| 3 2 | 1 1 | 3 | | 0.042666 |
| 3 2 | 2 1 | 4 | | -0.013543 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.486908 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.477283 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.477283 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.486908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.012661
Printed all double excitations greater than 0.199599
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456757 12.428994
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456735 12.428379
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.784272455013678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1426 %
Double Excitation Contribution (+/-): 0.0486 % / 99.8087 %
||T1||/||T2|| : 0.0378
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 | | 0.025686 |
| 3 2 | 1 1 | 3 | | 0.025686 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487384 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494819 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494819 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007553
Printed all double excitations greater than 0.199857
*******************************************************************************
--------------------------
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= 0.745884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2812196120 7.6523749106
2 0.4428054269 12.0493486005
3 0.7251364421 19.7319663308
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.959787371046346
@@ 5 2 -108.798201556229088
@@ 5 3 -108.515870540979506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2895 %
Double Excitation Contribution : 3.7105 %
||T1||/||T2|| : 5.0941
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 | | 0.690967 |
| 7 3 | 1 1 | 16 | | -0.690967 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040489 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040489 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067616 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059048 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067616 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.059048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.038526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9008 %
Double Excitation Contribution : 3.0992 %
||T1||/||T2|| : 5.5917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.300411 |
| 6 2 | 1 1 | 13 | | 0.641843 |
| 7 3 | 1 1 | 16 | | 0.641843 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036290 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036290 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038349 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060054 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038349 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7175 %
Double Excitation Contribution : 9.2825 %
||T1||/||T2|| : 3.1262
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 | | 0.901758 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072223 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105876 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105876 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.109443 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.071300 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.109443 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.071300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060934
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= 0.725136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281546 7.661259
2 0.443795 12.076264
3 0.725342 19.737547
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= 0.725342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281543 7.661175
2 0.443786 12.076019
3 0.725340 19.737496
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.515667334170558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2911 %
Double Excitation Contribution : 3.7089 %
||T1||/||T2|| : 5.0953
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 | | 0.690968 |
| 7 3 | 1 1 | 16 | | -0.690968 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040479 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040479 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067502 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058992 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067502 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8977 %
Double Excitation Contribution : 3.1023 %
||T1||/||T2|| : 5.5888
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 | | -0.301827 |
| 5 1 | 2 2 | 8 | | 0.196900 |
| 6 2 | 1 1 | 13 | | 0.641438 |
| 7 3 | 1 1 | 16 | | 0.641438 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036346 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036346 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038246 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060032 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038246 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7517 %
Double Excitation Contribution : 9.2483 %
||T1||/||T2|| : 3.1325
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 | | 0.901640 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072215 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105715 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105715 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.108942 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.071195 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.108942 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.071195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.190527
Printed all double excitations greater than 0.060822
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= 0.443786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285333 7.764310
2 0.454545 12.368811
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= 0.454545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285208 7.760915
2 0.454208 12.359627
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= 0.454208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285212 7.761019
2 0.454218 12.359898
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.786789092341863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3227 %
Double Excitation Contribution : 3.6773 %
||T1||/||T2|| : 5.1180
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 | | 0.690997 |
| 7 3 | 1 1 | 16 | | -0.690997 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040428 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040428 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065820 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058410 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065820 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8667 %
Double Excitation Contribution : 3.1333 %
||T1||/||T2|| : 5.5602
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 | | -0.317438 |
| 5 1 | 2 2 | 8 | | 0.200997 |
| 6 2 | 1 1 | 13 | | 0.636879 |
| 7 3 | 1 1 | 16 | | 0.636879 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036930 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036930 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.037042 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059711 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037042 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.059711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035402
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287038 7.810689
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287020 7.810208
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.953987098236837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3384 %
Double Excitation Contribution : 3.6616 %
||T1||/||T2|| : 5.1294
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 | | 0.691014 |
| 7 3 | 1 1 | 16 | | -0.691014 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040388 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040388 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065020 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058092 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065020 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038270
*******************************************************************************
--------------------------
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= 0.615241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725319735 4.6948338193
2 0.2233271807 6.0770417197
3 0.6077058247 16.5365166832
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.068475009593286
@@ 5 2 -109.017679802345114
@@ 5 3 -108.633301158363722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4732 %
Double Excitation Contribution (+/-): 0.1346 % / 0.3922 %
||T1||/||T2|| : 13.7414
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 | | 0.698363 |
| 7 3 | 1 1 | 16 | | 0.698363 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016270 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4454 %
Double Excitation Contribution (+/-): 0.0864 % / 0.4683 %
||T1||/||T2|| : 13.3904
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 | | -0.700233 |
| 7 3 | 1 1 | 16 | | 0.700233 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014999 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014999 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016696 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4842 %
Double Excitation Contribution (+/-): 0.2631 % / 3.2528 %
||T1||/||T2|| : 5.2386
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 | | 0.953192 |
| 5 1 | 2 2 | 8 | | -0.211723 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050241 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050241 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.095707 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.095707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037501
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= 0.607706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172567 4.695779
2 0.223398 6.078976
3 0.607714 16.536744
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.633292811195162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4732 %
Double Excitation Contribution (+/-): 0.1346 % / 0.3922 %
||T1||/||T2|| : 13.7415
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 | | 0.698363 |
| 7 3 | 1 1 | 16 | | 0.698363 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016269 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4454 %
Double Excitation Contribution (+/-): 0.0864 % / 0.4683 %
||T1||/||T2|| : 13.3904
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 | | -0.700233 |
| 7 3 | 1 1 | 16 | | 0.700233 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014999 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014999 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016696 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4842 %
Double Excitation Contribution (+/-): 0.2631 % / 3.2528 %
||T1||/||T2|| : 5.2386
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 | | 0.953192 |
| 5 1 | 2 2 | 8 | | -0.211723 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050241 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050241 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.095707 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.095707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037501
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= 0.223398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174193 4.740020
2 0.226487 6.163029
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= 0.226487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174182 4.739745
2 0.226467 6.162489
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.014539679477281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4769 %
Double Excitation Contribution (+/-): 0.1341 % / 0.3890 %
||T1||/||T2|| : 13.7906
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 | | 0.698265 |
| 7 3 | 1 1 | 16 | | 0.698265 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016077 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4461 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4685 %
||T1||/||T2|| : 13.3997
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 | | -0.700141 |
| 7 3 | 1 1 | 16 | | 0.700141 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014921 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014921 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016545 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014884
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174368 4.744783
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174367 4.744767
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.066639996311707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4774 %
Double Excitation Contribution (+/-): 0.1340 % / 0.3886 %
||T1||/||T2|| : 13.7970
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 | | 0.698257 |
| 7 3 | 1 1 | 16 | | 0.698257 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016056 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014458
*******************************************************************************
--------------------------
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= 0.777021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713833612 7.3847169106
2 0.6665820469 18.1386201851
3 0.7140127918 19.4292764072
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.969623621857437
@@ 6 2 -108.574424936206682
@@ 6 3 -108.526994191335945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8219 %
Double Excitation Contribution : 7.1781 %
||T1||/||T2|| : 3.5960
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 | | 0.957396 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063597 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169719 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103943 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3896 %
Double Excitation Contribution : 20.6104 %
||T1||/||T2|| : 1.9626
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 | | 0.825022 |
| 6 1 | 1 1 | 1 | | 0.272010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.348858 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.092975 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.182207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.178202
Printed all double excitations greater than 0.090797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5403 %
Double Excitation Contribution : 58.4597 %
||T1||/||T2|| : 0.8430
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 | | -0.460217 |
| 6 1 | 1 1 | 1 | | 0.419284 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.519077 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.197765 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.466398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.128904
Printed all double excitations greater than 0.152918
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= 0.714013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271762 7.395015
2 0.667639 18.167373
3 0.715925 19.481313
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= 0.715925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271751 7.394730
2 0.667607 18.166515
3 0.715867 19.479731
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.525140026359338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8607 %
Double Excitation Contribution : 7.1393 %
||T1||/||T2|| : 3.6065
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 | | 0.957598 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063342 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169197 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103594 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192729
Printed all double excitations greater than 0.053439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1693 %
Double Excitation Contribution : 19.8307 %
||T1||/||T2|| : 2.0106
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 | | 0.830949 |
| 6 1 | 1 1 | 1 | | 0.267956 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.341060 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.093935 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.176498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.179075
Printed all double excitations greater than 0.089063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1052 %
Double Excitation Contribution : 58.8948 %
||T1||/||T2|| : 0.8354
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 | | -0.449628 |
| 6 1 | 1 1 | 1 | | 0.425516 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.522417 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.197848 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.467669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.128227
Printed all double excitations greater than 0.153486
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= 0.667607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272029 7.402285
2 0.668361 18.187024
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= 0.668361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272025 7.402176
2 0.668349 18.186706
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.572657817643972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8887 %
Double Excitation Contribution : 7.1113 %
||T1||/||T2|| : 3.6141
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 | | 0.957742 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063164 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.168821 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103331 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7201 %
Double Excitation Contribution : 19.2799 %
||T1||/||T2|| : 2.0462
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 | | 0.835167 |
| 6 1 | 1 1 | 1 | | 0.264897 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.335420 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094554 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.172390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.179689
Printed all double excitations greater than 0.087818
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273987 7.455575
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273980 7.455364
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.967027386837984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0832 %
Double Excitation Contribution : 6.9168 %
||T1||/||T2|| : 3.6684
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 | | 0.958749 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061931 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.166201 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101465 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052600
*******************************************************************************
--------------------------
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= 0.744398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2238460099 6.0911597801
2 0.6223282124 16.9344120913
3 0.6595036864 17.9460081985
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017160973157274
@@ 6 2 -108.618678770723662
@@ 6 3 -108.581503296689434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5527 %
Double Excitation Contribution (+/-): 0.2617 % / 1.1856 %
||T1||/||T2|| : 8.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985769 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034656 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061549 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030954 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2371 %
Double Excitation Contribution (+/-): 0.2566 % / 2.5063 %
||T1||/||T2|| : 5.9325
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 | | 0.942356 |
| 5 2 | 2 1 | 8 | | -0.221046 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.111890 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.066650 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.036917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5119 %
Double Excitation Contribution (+/-): 14.5069 % / 65.9813 %
||T1||/||T2|| : 0.4924
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 | | -0.240423 |
| 6 1 | 1 1 | 1 | | 0.341443 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.495727 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.371440 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.602848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.088344
Printed all double excitations greater than 0.179430
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= 0.659504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224376 6.105587
2 0.623301 16.960874
3 0.662588 18.029941
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= 0.662588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224362 6.105211
2 0.623273 16.960113
3 0.662483 18.027075
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= 0.662483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224363 6.105224
2 0.623274 16.960139
3 0.662486 18.027170
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.578520666105675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5598 %
Double Excitation Contribution (+/-): 0.2602 % / 1.1800 %
||T1||/||T2|| : 8.2727
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 | | 0.985787 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034669 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061338 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030847 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.024001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3800 %
Double Excitation Contribution (+/-): 0.2393 % / 2.3807 %
||T1||/||T2|| : 6.0966
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 | | 0.942752 |
| 5 2 | 2 1 | 8 | | -0.221485 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.107509 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.066057 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8835 %
Double Excitation Contribution (+/-): 14.4588 % / 66.6577 %
||T1||/||T2|| : 0.4825
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 | | -0.087510 |
| 5 2 | 1 1 | 7 | | -0.220754 |
| 6 1 | 1 1 | 1 | | 0.346142 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.497984 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.370763 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.086910
Printed all double excitations greater than 0.180129
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= 0.623274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224584 6.111252
2 0.623692 16.971523
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= 0.623692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224583 6.111204
2 0.623689 16.971431
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.617318335837609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution (+/-): 0.2596 % / 1.1779 %
||T1||/||T2|| : 8.2803
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 | | 0.985795 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034666 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061268 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030796 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4383 %
Double Excitation Contribution (+/-): 0.2317 % / 2.3300 %
||T1||/||T2|| : 6.1674
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 | | 0.942920 |
| 5 2 | 2 1 | 8 | | -0.221647 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.105686 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.065802 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032011
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226546 6.164623
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226540 6.164465
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.014467067967914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.2540 % / 1.1542 %
||T1||/||T2|| : 8.3673
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 | | 0.985878 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034644 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.060313 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030343 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023734
*******************************************************************************
--------------------------
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= 0.777021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713833612 7.3847169106
2 0.6665820469 18.1386201851
3 0.7140127918 19.4292764072
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.969623621857437
@@ 7 2 -108.574424936206682
@@ 7 3 -108.526994191335945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8219 %
Double Excitation Contribution : 7.1781 %
||T1||/||T2|| : 3.5960
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 | | 0.957396 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063597 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103943 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169719 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3896 %
Double Excitation Contribution : 20.6104 %
||T1||/||T2|| : 1.9626
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 | | 0.825022 |
| 7 1 | 1 1 | 1 | | 0.272010 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.348858 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.182207 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.092975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.178202
Printed all double excitations greater than 0.090797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5403 %
Double Excitation Contribution : 58.4597 %
||T1||/||T2|| : 0.8430
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 | | -0.460217 |
| 7 1 | 1 1 | 1 | | 0.419284 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.197765 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.519077 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.466398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.128904
Printed all double excitations greater than 0.152918
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= 0.714013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271762 7.395015
2 0.667639 18.167373
3 0.715925 19.481313
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= 0.715925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271751 7.394730
2 0.667607 18.166515
3 0.715867 19.479731
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.525140026359338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8607 %
Double Excitation Contribution : 7.1393 %
||T1||/||T2|| : 3.6065
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 | | 0.957598 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063342 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103594 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169197 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192729
Printed all double excitations greater than 0.053439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1693 %
Double Excitation Contribution : 19.8307 %
||T1||/||T2|| : 2.0106
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 | | 0.830949 |
| 7 1 | 1 1 | 1 | | 0.267956 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.341060 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.176498 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.093935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.179075
Printed all double excitations greater than 0.089063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1052 %
Double Excitation Contribution : 58.8948 %
||T1||/||T2|| : 0.8354
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 | | -0.449628 |
| 7 1 | 1 1 | 1 | | 0.425516 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.197848 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.522417 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.467669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.128227
Printed all double excitations greater than 0.153486
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= 0.667607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272029 7.402285
2 0.668361 18.187024
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= 0.668361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272025 7.402176
2 0.668349 18.186706
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.572657817643972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8887 %
Double Excitation Contribution : 7.1113 %
||T1||/||T2|| : 3.6141
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 | | 0.957742 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063164 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103331 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.168821 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7201 %
Double Excitation Contribution : 19.2799 %
||T1||/||T2|| : 2.0462
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 | | 0.835167 |
| 7 1 | 1 1 | 1 | | 0.264897 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.335420 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.172390 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.094554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.179689
Printed all double excitations greater than 0.087818
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273987 7.455575
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273980 7.455364
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.967027386837970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0832 %
Double Excitation Contribution : 6.9168 %
||T1||/||T2|| : 3.6684
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 | | 0.958749 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061931 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101465 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.166201 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052600
*******************************************************************************
--------------------------
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= 0.744398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2238460099 6.0911597801
2 0.6223282124 16.9344120913
3 0.6595036864 17.9460081985
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017160973157260
@@ 7 2 -108.618678770723662
@@ 7 3 -108.581503296689434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5527 %
Double Excitation Contribution (+/-): 0.2617 % / 1.1856 %
||T1||/||T2|| : 8.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985769 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030954 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061549 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034656 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2371 %
Double Excitation Contribution (+/-): 0.2566 % / 2.5063 %
||T1||/||T2|| : 5.9325
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 | | 0.942356 |
| 5 3 | 2 1 | 9 | | -0.221046 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.036917 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.111890 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.066650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5119 %
Double Excitation Contribution (+/-): 14.5069 % / 65.9813 %
||T1||/||T2|| : 0.4924
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 | | -0.240423 |
| 7 1 | 1 1 | 1 | | 0.341443 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.371440 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.495727 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.602848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.088344
Printed all double excitations greater than 0.179430
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= 0.659504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224376 6.105587
2 0.623301 16.960874
3 0.662588 18.029941
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= 0.662588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224362 6.105211
2 0.623273 16.960113
3 0.662483 18.027075
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= 0.662483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224363 6.105224
2 0.623274 16.960139
3 0.662486 18.027170
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.578520666105675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5598 %
Double Excitation Contribution (+/-): 0.2602 % / 1.1800 %
||T1||/||T2|| : 8.2727
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 | | 0.985787 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030847 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061338 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034669 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.024001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3800 %
Double Excitation Contribution (+/-): 0.2393 % / 2.3807 %
||T1||/||T2|| : 6.0966
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 | | 0.942752 |
| 5 3 | 2 1 | 9 | | -0.221485 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034669 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.107509 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.066057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.032373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8835 %
Double Excitation Contribution (+/-): 14.4588 % / 66.6577 %
||T1||/||T2|| : 0.4825
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 | | -0.087510 |
| 5 3 | 1 1 | 8 | | -0.220754 |
| 7 1 | 1 1 | 1 | | 0.346142 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.370763 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.497984 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.086910
Printed all double excitations greater than 0.180129
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= 0.623274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224584 6.111252
2 0.623692 16.971523
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= 0.623692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224583 6.111204
2 0.623689 16.971431
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.617318335837609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution (+/-): 0.2596 % / 1.1779 %
||T1||/||T2|| : 8.2803
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 | | 0.985795 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030796 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061268 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034666 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4383 %
Double Excitation Contribution (+/-): 0.2317 % / 2.3300 %
||T1||/||T2|| : 6.1674
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 | | 0.942920 |
| 5 3 | 2 1 | 9 | | -0.221647 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033631 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.105686 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.065802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197422
Printed all double excitations greater than 0.032011
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226546 6.164623
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226540 6.164465
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.014467067967900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.2540 % / 1.1542 %
||T1||/||T2|| : 8.3673
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 | | 0.985878 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030343 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.060313 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034644 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023734
*******************************************************************************
--------------------------
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= 0.964352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2603316190 7.0839837058
2 0.2771671963 7.5421030698
3 0.8469229195 23.0459449582
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.980675364117886
@@ 8 2 -108.963839786753297
@@ 8 3 -108.394084063607337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9561 %
Double Excitation Contribution : 2.0439 %
||T1||/||T2|| : 6.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696397 |
| 7 2 | 1 1 | 3 | | 0.696397 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009940 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009940 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006986 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006986 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006263 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006263 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014382 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009239 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014382 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009239 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012499 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006916 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022277 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012853 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020846 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018115 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014466 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016480 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015610 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016480 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012499 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006916 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006896 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020846 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018115 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022277 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006896 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012853 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014466 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015610 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007479 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007479 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005875 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008873 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012780 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022288 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006954 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011887 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022288 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009511 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006063 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007247 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011887 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007712 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006046 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006792 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006616 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013500 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013500 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023686 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023686 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006792 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009317 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006616 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006125 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005875 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008873 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012780 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006954 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011887 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011887 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022288 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022288 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009511 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006063 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007247 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007712 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006046 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006792 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006616 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013500 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013500 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023686 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006792 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006616 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023686 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009317 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006125 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007291 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010651 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007151 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020864 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006916 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014466 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015444 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009627 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006820 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007626 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012499 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014673 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006775 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008735 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019994 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009411 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006224 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012499 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007291 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006916 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014466 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006775 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009411 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008735 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014673 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010651 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007151 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015444 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006820 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007626 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020864 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019994 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006224 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.005719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2571 %
Double Excitation Contribution : 3.7429 %
||T1||/||T2|| : 5.0712
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 | | 0.690936 |
| 7 2 | 1 1 | 3 | | 0.690936 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.069482 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059624 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.069482 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0598 %
Double Excitation Contribution : 99.9402 %
||T1||/||T2|| : 0.0245
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 | | -0.016064 |
| 6 3 | 2 1 | 7 | | 0.006291 |
| 7 2 | 1 1 | 3 | | 0.016064 |
| 7 2 | 2 1 | 4 | | -0.006291 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684207 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.004892
Printed all double excitations greater than 0.199940
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= 0.846923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262574 7.145008
2 0.279491 7.605338
3 0.852420 23.195539
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= 0.852420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262481 7.142476
2 0.279391 7.602618
3 0.852176 23.188899
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= 0.852176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262485 7.142589
2 0.279395 7.602735
3 0.852187 23.189196
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.388819679017743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9420 %
Double Excitation Contribution : 2.0580 %
||T1||/||T2|| : 6.8987
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 | | -0.696297 |
| 7 2 | 1 1 | 3 | | 0.696297 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009981 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009981 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006995 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006995 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006297 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006297 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014412 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009268 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014412 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009268 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012493 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006913 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022690 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013135 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021183 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018358 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014458 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016491 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015607 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016491 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012493 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006913 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006913 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021183 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018358 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022690 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006913 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013135 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014458 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015607 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007504 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007504 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005875 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008874 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012783 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022283 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007000 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011892 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022283 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009497 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006037 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007250 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011892 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007715 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006091 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006796 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006607 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013516 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013516 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023682 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023682 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006796 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009323 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006607 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006144 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005875 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008874 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012783 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007000 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011892 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011892 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022283 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022283 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009497 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006037 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007250 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007715 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006091 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006796 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006607 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013516 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013516 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023682 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006796 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006607 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023682 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009323 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006144 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007232 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010437 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007064 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020847 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006913 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014458 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015423 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009618 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006826 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007620 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012493 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005759 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014927 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007267 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008735 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019963 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009703 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006213 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012493 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007232 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006913 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014458 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007267 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009703 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005759 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008735 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014927 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010437 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007064 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015423 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006826 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007620 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020847 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019963 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006213 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.005738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2746 %
Double Excitation Contribution : 3.7254 %
||T1||/||T2|| : 5.0835
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 | | 0.690951 |
| 7 2 | 1 1 | 3 | | 0.690951 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068458 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059314 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068458 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0593 %
Double Excitation Contribution : 99.9407 %
||T1||/||T2|| : 0.0244
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 | | -0.015966 |
| 6 3 | 2 1 | 7 | | 0.006321 |
| 7 2 | 1 1 | 3 | | 0.015966 |
| 7 2 | 2 1 | 4 | | -0.006321 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684244 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.004869
Printed all double excitations greater than 0.199941
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= 0.279395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269825 7.342302
2 0.287096 7.812273
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= 0.287096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269755 7.340395
2 0.287021 7.810251
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.953985537692233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9019 %
Double Excitation Contribution : 2.0981 %
||T1||/||T2|| : 6.8309
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 | | -0.695986 |
| 7 2 | 1 1 | 3 | | 0.695986 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010130 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010130 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007030 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007030 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006399 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006399 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014512 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009363 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014512 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009363 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012461 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006896 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023883 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013941 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022141 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019044 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014415 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016498 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015568 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016498 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012461 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006896 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006977 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022141 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019044 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023883 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006977 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013941 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014415 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015568 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007593 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007593 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005881 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008870 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012787 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022253 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007140 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011902 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022253 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009405 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005937 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007262 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011902 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007721 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006240 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006806 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006574 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013556 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013556 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023650 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023650 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006806 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009334 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006574 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006191 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005881 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008870 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012787 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007140 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011902 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011902 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022253 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022253 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009405 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005937 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007262 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007721 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006240 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006806 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006574 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013556 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013556 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023650 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006806 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006574 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023650 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009334 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006191 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007014 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009699 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006765 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020749 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006896 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014415 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015345 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009582 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006853 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007595 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012461 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007036 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015671 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008779 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008734 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019819 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010569 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006178 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012461 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007014 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006896 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014415 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008779 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010569 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007036 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008734 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015671 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009699 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006765 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015345 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006853 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007595 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020749 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019819 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006178 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.005794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3390 %
Double Excitation Contribution : 3.6610 %
||T1||/||T2|| : 5.1298
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 | | 0.691014 |
| 7 2 | 1 1 | 3 | | 0.691014 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.064992 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.058084 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.064992 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.058084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038267
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269912 7.344671
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269910 7.344633
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.971096678933279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9019 %
Double Excitation Contribution : 2.0981 %
||T1||/||T2|| : 6.8309
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 | | -0.695986 |
| 7 2 | 1 1 | 3 | | 0.695986 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010130 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010130 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007030 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007030 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006399 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006399 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014512 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009363 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014512 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009363 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012461 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006896 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023883 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013941 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022141 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019044 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014415 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016498 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015568 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016498 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012461 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006896 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006977 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022141 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019044 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023883 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006977 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013941 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014415 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015568 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007593 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007593 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005881 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008870 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012787 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022253 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007140 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011902 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022253 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009405 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005937 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007262 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011902 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007721 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006240 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006806 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006574 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013556 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013556 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023650 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023650 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006806 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009334 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006574 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006191 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005881 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008870 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012787 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007140 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011902 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011902 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022253 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022253 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009405 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005937 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007262 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007721 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006240 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006806 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006574 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013556 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013556 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023650 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006806 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006574 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023650 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009334 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006191 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007014 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009699 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006765 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020749 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006896 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014415 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015345 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009582 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006853 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007595 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012461 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007036 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015671 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008779 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008734 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019819 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010569 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006178 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012461 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007014 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006896 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014415 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008779 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010569 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007036 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008734 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015671 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009699 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006765 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015345 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006853 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007595 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020749 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019819 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006178 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.005794
*******************************************************************************
--------------------------
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= 0.780617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2215409582 6.0284361323
2 0.2511394448 6.8338519235
3 0.6922672902 18.8375512097
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.019466024870241
@@ 8 2 -108.989867538260853
@@ 8 3 -108.548739692883402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4453 %
Double Excitation Contribution (+/-): 0.0869 % / 0.4678 %
||T1||/||T2|| : 13.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700285 |
| 7 2 | 1 1 | 3 | | 0.700285 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016772 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9287 %
Double Excitation Contribution (+/-): 0.1092 % / 0.9621 %
||T1||/||T2|| : 9.6098
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 | | 0.699601 |
| 7 2 | 1 1 | 3 | | -0.699601 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.035085 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.030111 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.035085 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.030111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0859 %
Double Excitation Contribution (+/-): 0.3822 % / 98.5319 %
||T1||/||T2|| : 0.1048
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 | | 0.046848 |
| 8 1 | 1 2 | 2 | | -0.092264 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692413 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.020842
Printed all double excitations greater than 0.198911
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= 0.692267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222538 6.055559
2 0.252369 6.867316
3 0.695011 18.912199
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= 0.695011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222509 6.054784
2 0.252336 6.866424
3 0.694929 18.909989
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.546077660733516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4453 %
Double Excitation Contribution (+/-): 0.0866 % / 0.4681 %
||T1||/||T2|| : 13.3889
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 | | 0.700256 |
| 7 2 | 1 1 | 3 | | 0.700256 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016734 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1089 % / 0.9558 %
||T1||/||T2|| : 9.6396
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 | | 0.699597 |
| 7 2 | 1 1 | 3 | | -0.699597 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034710 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.029976 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034710 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.029976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0937 %
Double Excitation Contribution (+/-): 0.3802 % / 98.5260 %
||T1||/||T2|| : 0.1052
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 | | 0.047102 |
| 8 1 | 1 2 | 2 | | -0.092567 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692374 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.020916
Printed all double excitations greater than 0.198903
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= 0.252336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226292 6.157718
2 0.257031 6.994158
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= 0.257031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226261 6.156875
2 0.256995 6.993179
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.984012375001313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4461 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4685 %
||T1||/||T2|| : 13.3988
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 | | 0.700147 |
| 7 2 | 1 1 | 3 | | 0.700147 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016554 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9613 %
Double Excitation Contribution (+/-): 0.1075 % / 0.9312 %
||T1||/||T2|| : 9.7607
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 | | 0.699581 |
| 7 2 | 1 1 | 3 | | -0.699581 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033264 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.029464 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033264 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.029464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020384
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226466 6.162460
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226465 6.162425
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.014542041389873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4461 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4685 %
||T1||/||T2|| : 13.3994
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 | | 0.700142 |
| 7 2 | 1 1 | 3 | | 0.700142 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016546 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014885
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8677295498
Total MP2 energy: -109.2377581744
Total CC2 energy: -109.2492917354
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8549519 | 23.26442 | 187640.247 | 91.46 |
| ^1Ag | 2 | 1.0135117 | 27.57906 | 222440.113 | 87.59 |
| ^1Ag | 3 | 1.0311676 | 28.05950 | 226315.135 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8040649 | 21.87972 | 176471.838 | 97.55 |
| ^3Ag | 2 | 0.9506383 | 25.86818 | 208640.983 | 98.12 |
| ^3Ag | 3 | 1.0128705 | 27.56161 | 222299.379 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4985866 | 13.56723 | 109427.106 | 89.45 |
| ^1B3u | 2 | 1.0074967 | 27.41538 | 221119.963 | 90.89 |
| ^1B3u | 3 | 1.0575089 | 28.77628 | 232096.366 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4028780 | 10.96287 | 88421.507 | 97.85 |
| ^3B3u | 2 | 0.9835181 | 26.76289 | 215857.260 | 97.04 |
| ^3B3u | 3 | 1.0183569 | 27.71090 | 223503.498 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4985860 | 13.56722 | 109426.982 | 89.45 |
| ^1B2u | 2 | 1.0074970 | 27.41539 | 221120.033 | 90.89 |
| ^1B2u | 3 | 1.0575085 | 28.77627 | 232096.286 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4028781 | 10.96287 | 88421.531 | 97.85 |
| ^3B2u | 2 | 0.9835184 | 26.76290 | 215857.338 | 97.04 |
| ^3B2u | 3 | 1.0183581 | 27.71093 | 223503.770 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0311672 | 28.05949 | 226315.048 | 83.49 |
| ^1B1g | 2 | 1.0369233 | 28.21612 | 227578.353 | 84.98 |
| ^1B1g | 3 | 1.2772084 | 34.75461 | 280314.838 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0194842 | 27.74158 | 223750.920 | 96.42 |
| ^3B1g | 2 | 1.0363751 | 28.20120 | 227458.034 | 95.39 |
| ^3B1g | 3 | 1.2772087 | 34.75462 | 280314.903 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3214022 | 8.74580 | 70539.632 | 97.91 |
| ^1B1u | 2 | 0.5013975 | 13.64372 | 110044.034 | 97.55 |
| ^1B1u | 3 | 0.7348107 | 19.99522 | 161272.303 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2088221 | 5.68234 | 45831.155 | 99.55 |
| ^3B1u | 2 | 0.2548871 | 6.93583 | 55941.246 | 99.53 |
| ^3B1u | 3 | 0.6263579 | 17.04407 | 137469.673 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2827033 | 7.69275 | 62046.210 | 95.04 |
| ^1B2g | 2 | 0.7193543 | 19.57463 | 157880.015 | 97.71 |
| ^1B2g | 3 | 0.9267980 | 25.21946 | 203408.651 | 86.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2384005 | 6.48721 | 52322.864 | 98.71 |
| ^3B2g | 2 | 0.6642357 | 18.07477 | 145782.885 | 99.44 |
| ^3B2g | 3 | 0.8976302 | 24.42576 | 197007.065 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2827033 | 7.69275 | 62046.210 | 95.04 |
| ^1B3g | 2 | 0.7193543 | 19.57463 | 157880.015 | 97.71 |
| ^1B3g | 3 | 0.9267980 | 25.21946 | 203408.651 | 86.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2384005 | 6.48721 | 52322.864 | 98.71 |
| ^3B3g | 2 | 0.6642357 | 18.07477 | 145782.885 | 99.44 |
| ^3B3g | 3 | 0.8976302 | 24.42576 | 197007.065 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2968718 | 8.07829 | 65155.832 | 98.36 |
| ^1Au | 2 | 0.3214018 | 8.74579 | 70539.550 | 97.91 |
| ^1Au | 3 | 1.1750968 | 31.97601 | 257903.926 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2548868 | 6.93582 | 55941.192 | 99.53 |
| ^3Au | 2 | 0.2927364 | 7.96576 | 64248.205 | 99.35 |
| ^3Au | 3 | 1.1643936 | 31.68476 | 255554.864 | 98.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3943398542
2 ^1Ag -108.2357799980
3 ^1Ag -108.2181240977
1 ^3Ag -108.4452268723
2 ^3Ag -108.2986534617
3 ^3Ag -108.2364212292
1 ^1B3u -108.7507051483
2 ^1B3u -108.2417950429
3 ^1B3u -108.1917828692
1 ^3B3u -108.8464137024
2 ^3B3u -108.2657736814
3 ^3B3u -108.2309348595
1 ^1B2u -108.7507057162
2 ^1B2u -108.2417947233
3 ^1B2u -108.1917832339
1 ^3B2u -108.8464135941
2 ^3B2u -108.2657733263
3 ^3B2u -108.2309336217
1 ^1B1g -108.2181244930
2 ^1B1g -108.2123684551
3 ^1B1g -107.9720833455
1 ^3B1g -108.2298075192
2 ^3B1g -108.2129166648
3 ^3B1g -107.9720830471
1 ^1B1u -108.9278895202
2 ^1B1u -108.7478942183
3 ^1B1u -108.5144810491
1 ^3B1u -109.0404696283
2 ^3B1u -108.9944046624
3 ^3B1u -108.6229338141
1 ^1B2g -108.9665883972
2 ^1B2g -108.5299374487
3 ^1B2g -108.3224937176
1 ^3B2g -109.0108912223
2 ^3B2g -108.5850560307
3 ^3B2g -108.3516614940
1 ^1B3g -108.9665883972
2 ^1B3g -108.5299374487
3 ^1B3g -108.3224937176
1 ^3B3g -109.0108912223
2 ^3B3g -108.5850560307
3 ^3B3g -108.3516614940
1 ^1Au -108.9524199188
2 ^1Au -108.9278898961
3 ^1Au -108.0741949769
1 ^3Au -108.9944049058
2 ^3Au -108.9565553693
3 ^3Au -108.0848980896
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2492917354
Total CCSD energy: -109.2209615484
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5163825 | 14.05148 | 113332.852 | 0.61 |
| ^1Ag | 2 | 0.5845210 | 15.90563 | 128287.540 | 0.00 |
| ^1Ag | 3 | 0.6647036 | 18.08750 | 145885.568 | 0.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7182729 | 19.54520 | 157642.685 | 10.75 |
| ^3Ag | 2 | 0.7951056 | 21.63592 | 174505.505 | 95.26 |
| ^3Ag | 3 | 0.9463336 | 25.75105 | 207696.216 | 94.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4654671 | 12.66600 | 102158.218 | 70.25 |
| ^1B3u | 2 | 0.6443466 | 17.53356 | 141417.726 | 21.46 |
| ^1B3u | 3 | 0.6952219 | 18.91795 | 152583.570 | 3.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3934017 | 10.70500 | 86341.684 | 96.96 |
| ^3B3u | 2 | 0.5534199 | 15.05932 | 121461.630 | 1.69 |
| ^3B3u | 3 | 0.6171780 | 16.79427 | 135454.908 | 7.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4654671 | 12.66600 | 102158.219 | 70.25 |
| ^1B2u | 2 | 0.6443466 | 17.53356 | 141417.726 | 21.46 |
| ^1B2u | 3 | 0.6952219 | 18.91795 | 152583.570 | 3.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3934017 | 10.70500 | 86341.684 | 96.96 |
| ^3B2u | 2 | 0.5534199 | 15.05932 | 121461.629 | 1.69 |
| ^3B2u | 3 | 0.6171780 | 16.79427 | 135454.910 | 7.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5845212 | 15.90563 | 128287.582 | 0.00 |
| ^1B1g | 2 | 0.6647031 | 18.08749 | 145885.474 | 0.15 |
| ^1B1g | 3 | 0.6698090 | 18.22643 | 147006.083 | 0.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5158009 | 14.03566 | 113205.219 | 0.17 |
| ^3B1g | 2 | 0.5749687 | 15.64569 | 126191.039 | 0.62 |
| ^3B1g | 3 | 0.6466900 | 17.59733 | 141932.058 | 0.12 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2970933 | 8.08432 | 65204.442 | 96.44 |
| ^1B1u | 2 | 0.5003345 | 13.61479 | 109810.726 | 96.84 |
| ^1B1u | 3 | 0.7458842 | 20.29654 | 163702.666 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1737016 | 4.72666 | 38123.104 | 99.50 |
| ^3B1u | 2 | 0.2302741 | 6.26608 | 50539.320 | 99.45 |
| ^3B1u | 3 | 0.6152412 | 16.74156 | 135029.829 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2776838 | 7.55616 | 60944.541 | 94.17 |
| ^1B2g | 2 | 0.6882513 | 18.72827 | 151053.692 | 92.43 |
| ^1B2g | 3 | 0.7770207 | 21.14381 | 170536.323 | 44.49 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2293473 | 6.24086 | 50335.904 | 98.77 |
| ^3B2g | 2 | 0.6364865 | 17.31968 | 139692.637 | 98.73 |
| ^3B2g | 3 | 0.7443984 | 20.25611 | 163376.571 | 31.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2776838 | 7.55616 | 60944.541 | 94.17 |
| ^1B3g | 2 | 0.6882513 | 18.72827 | 151053.692 | 92.43 |
| ^1B3g | 3 | 0.7770207 | 21.14381 | 170536.323 | 44.49 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2293473 | 6.24086 | 50335.904 | 98.77 |
| ^3B3g | 2 | 0.6364865 | 17.31968 | 139692.637 | 98.73 |
| ^3B3g | 3 | 0.7443984 | 20.25611 | 163376.571 | 31.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2780929 | 7.56729 | 61034.325 | 97.76 |
| ^1Au | 2 | 0.2970931 | 8.08432 | 65204.409 | 96.44 |
| ^1Au | 3 | 0.9643522 | 26.24136 | 211650.845 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2302745 | 6.26609 | 50539.407 | 99.45 |
| ^3Au | 2 | 0.2655499 | 7.22598 | 58281.456 | 99.05 |
| ^3Au | 3 | 0.7806172 | 21.24168 | 171325.677 | 1.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7045790755
2 ^1Ag -108.6364405001
3 ^1Ag -108.5562579863
1 ^3Ag -108.5026886192
2 ^3Ag -108.4258559562
3 ^3Ag -108.2746279492
1 ^1B3u -108.7554944521
2 ^1B3u -108.5766149716
3 ^1B3u -108.5257396429
1 ^3B3u -108.8275598856
2 ^3B3u -108.6675416365
3 ^3B3u -108.6037835720
1 ^1B2u -108.7554944511
2 ^1B2u -108.5766149731
3 ^1B2u -108.5257396426
1 ^3B2u -108.8275598873
2 ^3B2u -108.6675416420
3 ^3B2u -108.6037835614
1 ^1B1g -108.6364403094
2 ^1B1g -108.5562584155
3 ^1B1g -108.5511525459
1 ^3B1g -108.7051606112
2 ^3B1g -108.6459928654
3 ^3B1g -108.5742715052
1 ^1B1u -108.9238682477
2 ^1B1u -108.7206270604
3 ^1B1u -108.4750773116
1 ^3B1u -109.0472599052
2 ^3B1u -108.9906874631
3 ^3B1u -108.6057203729
1 ^1B2g -108.9432777872
2 ^1B2g -108.5327102789
3 ^1B2g -108.4439408825
1 ^3B2g -108.9916142929
2 ^3B2g -108.5844750538
3 ^3B2g -108.4765631133
1 ^1B3g -108.9432777872
2 ^1B3g -108.5327102789
3 ^1B3g -108.4439408825
1 ^3B3g -108.9916142929
2 ^3B3g -108.5844750538
3 ^3B3g -108.4765631133
1 ^1Au -108.9428686979
2 ^1Au -108.9238683999
3 ^1Au -108.2566093332
1 ^3Au -108.9906870640
2 ^3Au -108.9554116921
3 ^3Au -108.4403443210
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2209615484
Total CC3 energy: -109.2410069831
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4540180 | 12.35446 | 99645.427 | 0.45 |
| ^1Ag | 2 | 0.5287081 | 14.38688 | 116038.011 | 0.00 |
| ^1Ag | 3 | 0.5753104 | 15.65499 | 126266.034 | 0.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4567332 | 12.42834 | 100241.350 | 0.14 |
| ^3Ag | 2 | 0.6371375 | 17.33739 | 139835.506 | 3.73 |
| ^3Ag | 3 | 0.7818314 | 21.27472 | 171592.167 | 88.98 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4385874 | 11.93457 | 96258.810 | 49.52 |
| ^1B3u | 2 | 0.5574503 | 15.16899 | 122346.187 | 0.04 |
| ^1B3u | 3 | 0.5727224 | 15.58457 | 125698.029 | 38.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3886813 | 10.57656 | 85305.690 | 94.51 |
| ^3B3u | 2 | 0.4720502 | 12.84514 | 103603.036 | 2.22 |
| ^3B3u | 3 | 0.5249392 | 14.28432 | 115210.840 | 20.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4385874 | 11.93457 | 96258.810 | 49.52 |
| ^1B2u | 2 | 0.5574502 | 15.16899 | 122346.181 | 0.04 |
| ^1B2u | 3 | 0.5727221 | 15.58456 | 125697.972 | 38.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3886813 | 10.57656 | 85305.690 | 94.51 |
| ^3B2u | 2 | 0.4720502 | 12.84514 | 103603.036 | 2.22 |
| ^3B2u | 3 | 0.5249392 | 14.28432 | 115210.840 | 20.15 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5287087 | 14.38690 | 116038.155 | 0.00 |
| ^1B1g | 2 | 0.5753110 | 15.65501 | 126266.179 | 0.13 |
| ^1B1g | 3 | 0.5988013 | 16.29421 | 131421.700 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4567345 | 12.42838 | 100241.641 | 0.14 |
| ^3B1g | 2 | 0.5081642 | 13.82785 | 111529.145 | 0.40 |
| ^3B1g | 3 | 0.5549146 | 15.09999 | 121789.666 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2870199 | 7.81021 | 62993.583 | 96.34 |
| ^1B1u | 2 | 0.4542179 | 12.35990 | 99689.303 | 96.87 |
| ^1B1u | 3 | 0.7253396 | 19.73750 | 159193.651 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1743670 | 4.74477 | 38269.130 | 99.48 |
| ^3B1u | 2 | 0.2264673 | 6.16249 | 49703.828 | 99.45 |
| ^3B1u | 3 | 0.6077142 | 16.53674 | 133377.843 | 96.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2739796 | 7.45536 | 60131.570 | 93.08 |
| ^1B2g | 2 | 0.6683492 | 18.18671 | 146685.685 | 80.72 |
| ^1B2g | 3 | 0.7158670 | 19.47973 | 157114.635 | 41.11 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2265399 | 6.16446 | 49719.764 | 98.59 |
| ^3B2g | 2 | 0.6236886 | 16.97143 | 136883.835 | 97.44 |
| ^3B2g | 3 | 0.6624863 | 18.02717 | 145398.939 | 18.88 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2739796 | 7.45536 | 60131.570 | 93.08 |
| ^1B3g | 2 | 0.6683492 | 18.18671 | 146685.685 | 80.72 |
| ^1B3g | 3 | 0.7158670 | 19.47973 | 157114.635 | 41.11 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2265399 | 6.16446 | 49719.764 | 98.59 |
| ^3B3g | 2 | 0.6236886 | 16.97143 | 136883.835 | 97.44 |
| ^3B3g | 3 | 0.6624863 | 18.02717 | 145398.939 | 18.88 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2699103 | 7.34463 | 59238.464 | 97.90 |
| ^1Au | 2 | 0.2870214 | 7.81025 | 62993.925 | 96.34 |
| ^1Au | 3 | 0.8521873 | 23.18920 | 187033.493 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2264649 | 6.16242 | 49703.309 | 99.45 |
| ^3Au | 2 | 0.2569946 | 6.99318 | 56403.796 | 98.96 |
| ^3Au | 3 | 0.6949293 | 18.90999 | 152519.355 | 1.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7869890087
2 ^1Ag -108.7122988984
3 ^1Ag -108.6656965981
1 ^3Ag -108.7842737828
2 ^3Ag -108.6038695316
3 ^3Ag -108.4591755360
1 ^1B3u -108.8024195701
2 ^1B3u -108.6835567318
3 ^1B3u -108.6682846154
1 ^3B3u -108.8523256575
2 ^3B3u -108.7689568152
3 ^3B3u -108.7160677685
1 ^1B2u -108.8024195693
2 ^1B2u -108.6835567617
3 ^1B2u -108.6682848762
1 ^3B2u -108.8523256575
2 ^3B2u -108.7689568157
3 ^3B2u -108.7160677656
1 ^1B1g -108.7122982417
2 ^1B1g -108.6656959363
3 ^1B1g -108.6422056523
1 ^3B1g -108.7842724550
2 ^3B1g -108.7328428038
3 ^3B1g -108.6860924304
1 ^1B1u -108.9539870982
2 ^1B1u -108.7867890923
3 ^1B1u -108.5156673342
1 ^3B1u -109.0666399963
2 ^3B1u -109.0145396795
3 ^3B1u -108.6332928112
1 ^1B2g -108.9670273868
2 ^1B2g -108.5726578176
3 ^1B2g -108.5251400264
1 ^3B2g -109.0144670680
2 ^3B2g -108.6173183358
3 ^3B2g -108.5785206661
1 ^1B3g -108.9670273868
2 ^1B3g -108.5726578176
3 ^1B3g -108.5251400264
1 ^3B3g -109.0144670680
2 ^3B3g -108.6173183358
3 ^3B3g -108.5785206661
1 ^1Au -108.9710966789
2 ^1Au -108.9539855377
3 ^1Au -108.3888196790
1 ^3Au -109.0145420414
2 ^3Au -108.9840123750
3 ^3Au -108.5460776607
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1389.514 277.529
Date and time (Linux) : Wed Oct 9 09:14:40 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 minutes 10 seconds
Total wall time used in DALTON: 4 minutes 38 seconds
Date and time (Linux) : Wed Oct 9 09:14:40 2019
Host name : nazare020.cluster
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